[Wien] (no subject)

[genghua]

dear wien user
   when I run sgroup,result is fause.spacegroup is c2/m,but wien2k show no
symmetry operation.is it because crystal is b-base-centered ( monoclinic
[WARNING: monoclinic CXZ has a bug and MAY give wrong results!!] and what
can I do ?
 

 

           genghua
           hgeng at iccas.ac.cn 

-------------- next part --------------

# ic000949m.cif

#===============================================================================

data_Catena
#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic

;

 ?

;

_chemical_name_common                ?

_chemical_melting_point              ?

_chemical_formula_moiety

'(C4 H8 Cu N2 O4), (H2 O)'

_chemical_formula_structural         '(C4 H8 Cu N2 O4),(H2 O)'

_chemical_formula_sum

'C16 H40 Cu4 N8 O20'

_chemical_formula_weight                918.76

_chemical_compound_source           'synthesis'



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

 'O'   'O'    0.0106    0.0060

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'N'   'N'    0.0061    0.0033

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

'Cu'  'Cu'    0.3201    1.2651

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'H'   'H'    0.0000    0.0000

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'C'   'C'    0.0033    0.0016

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                 Monoclinic

_symmetry_space_group_name_Hall      '-C 2y'

_symmetry_space_group_name_H-M       'C 2/m'



loop_

_symmetry_equiv_pos_as_xyz

 'x,y,z'

 '-x,y,-z'

 '-x,-y,-z'

 'x,-y,z'

 '1/2+x,1/2+y,z'

 '1/2-x,1/2+y,-z'

 '1/2-x,1/2-y,-z'

 '1/2+x,1/2-y,z'



_cell_length_a                           13.955(5)

_cell_length_b                            7.330(3)

_cell_length_c                            8.927(2)

_cell_angle_alpha                               90

_cell_angle_beta                         102.39(3)

_cell_angle_gamma                               90

_cell_volume                              891.9(5)

_cell_formula_units_Z                    4

_cell_measurement_temperature          293

_cell_measurement_reflns_used        3

_cell_measurement_theta_min          7

_cell_measurement_theta_max          15

_cell_special_details

;

Least Squares Treatment of 25 setting angles.

;

_exptl_crystal_description           paralleopiped

_exptl_crystal_colour                blue

_exptl_crystal_size_max             .38

_exptl_crystal_size_mid             .35

_exptl_crystal_size_min             .30

_exptl_crystal_size_rad              ?

_exptl_crystal_density_meas          ?

_exptl_crystal_density_diffrn            1.711

_exptl_crystal_density_method       'Not Measured'

_exptl_crystal_F_000                       468

_exptl_absorpt_coefficient_mu            2.437

_exptl_crystal_density_meas_temp     ?

_exptl_absorpt_correction_type       'psi-scan corrections'

_exptl_absorpt_process_details       '(North, Phillips & Mathews, 1968)'

_exptl_absorpt_correction_T_min     .222

_exptl_absorpt_correction_T_max     .267



#===============================================================================



# 7. EXPERIMENTAL DATA



_exptl_special_details

; ?

;

_diffrn_ambient_temperature            293

_diffrn_radiation_wavelength           0.71073

_diffrn_radiation_type               'Mo K\a'

_diffrn_radiation_source             'fine-focus sealed tube'

_diffrn_radiation_monochromator      'graphite'



_diffrn_measurement_device_type      'Nicolet R3m/v'

_diffrn_measurement_method           '\w-scan'

_diffrn_standards_number             3

_diffrn_standards_interval_count     50

_diffrn_standards_interval_time      ?

_diffrn_standards_decay_%            ?



_diffrn_reflns_number                  899

_diffrn_reflns_av_R_equivalents       0.0392

_diffrn_reflns_av_sigmaI/netI         0.0296

_diffrn_reflns_limit_h_min               0

_diffrn_reflns_limit_h_max              16

_diffrn_reflns_limit_k_min               0

_diffrn_reflns_limit_k_max               8

_diffrn_reflns_limit_l_min             -10

_diffrn_reflns_limit_l_max              10

_diffrn_reflns_theta_min              2.34

_diffrn_reflns_theta_max             25.01

_diffrn_reflns_theta_full            ?

_diffrn_measured_fraction_theta_max  ?

_diffrn_measured_fraction_theta_full ?

_diffrn_reflns_reduction_process

;

 ?

;



# number of unique reflections

_reflns_number_total                     853

# number of observed reflections (> n sig(I))

_reflns_number_gt                        731

_reflns_threshold_expression         'I>2\\s(I)'



_computing_data_collection          'SHELXTL PLUS'

_computing_cell_refinement          'SHELXTL PLUS'

_computing_data_reduction           'SHELXTL PLUS'

_computing_structure_solution       'SHELXS-86 (Sheldrick, 1990)'

_computing_structure_refinement     'SHELXL-93 (Sheldrick, 1993)'

_computing_molecular_graphics       'ZORTEP (Zsolnai, 1995)'

_computing_publication_material      'PLATON (Spek, 1990)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details

;

 Refinement on F^2 for ALL reflections except those

 flagged by the user for potential systematic errors.

 Weighted R-factors wR and all goodnesses of fit S

 are based on F^2, conventional R-factors R are based

 on F, with F set to zero for negative F^2. The

 observed criterion of F^2 > 2sigma(F^2) is used only

 for calculating -R-factor-obs etc. and is not

 relevant to the choice of reflections for refinement.

 R-factors based on F^2 are statistically about twice

 as large as those based on F, and R-factors based on

 ALL data will be even larger.

;

_refine_ls_structure_factor_coef     Fsqd

_refine_ls_matrix_type               fullcycle

_refine_ls_weighting_scheme

 'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+7.1035P] where P=(Fo^2^+2Fc^2^)/3'

_refine_ls_hydrogen_treatment        'mixed'

_refine_ls_extinction_method         none

_refine_ls_abs_structure_details     ?

_refine_ls_abs_structure_Flack       none

_refine_ls_number_reflns                   853

_refine_ls_number_parameters                77

_refine_ls_number_restraints                 0

_refine_ls_number_constraints        none

_refine_ls_R_factor_all                 0.0626

_refine_ls_R_factor_gt                  0.0526

_refine_ls_wR_factor_ref                0.1486

_refine_ls_wR_factor_gt                 0.1378

_refine_ls_goodness_of_fit_ref           1.025

_refine_ls_restrained_S_all              1.016

_refine_ls_shift/su_max                  0.000

_refine_ls_shift/su_mean                 0.000

_refine_diff_density_max                 0.943

_refine_diff_density_min                -1.226

_refine_diff_density_rms                 0.133

#===============================================================================

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS


loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_thermal_displace_type

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_occupancy

_atom_site_U_iso_or_equiv

 Cu     Cu Uani    0.39538(7)      0.00000   0.58067(9)     1.000    0.0284(3)

 O1     O  Uani     0.3891(4)      0.00000    0.7994(6)     1.000   0.0408(19)

 O2     O  Uani     0.2279(5)      0.00000    0.7180(6)     1.000     0.052(2)

 O3     O  Uani     0.4245(4)      0.00000    1.3715(5)     1.000   0.0335(18)

 O4     O  Uani     0.2621(4)      0.00000    1.2885(6)     1.000   0.0419(19)

 N      N  Uani     0.3812(3)    0.2681(7)    0.5741(5)     1.000   0.0381(16)

 C1     C  Uani     0.3029(6)      0.00000    0.8232(8)     1.000     0.035(3)

 C2     C  Uani     0.2920(6)      0.00000    0.9855(8)     1.000     0.039(3)

 C3     C  Uani     0.3638(6)      0.00000    1.1059(8)     1.000     0.034(2)

 C4     C  Uani     0.3483(6)      0.00000    1.2658(8)     1.000     0.031(2)

 O51W   O  Uani     0.0424(6)      0.00000   0.7504(10)     0.800     0.060(3)

 O52W   O  Uani      0.017(2)      0.00000     0.906(4)     0.200    0.076(19)

 H1N    H  Uiso     0.4376(9)    0.3193(7)     0.621(4)     1.000       0.0460

 H2     H  Uiso     0.2285(6)      0.00000    1.0024(8)     1.000       0.0470

 H2N    H  Uiso    0.3341(18)    0.3008(8)     0.622(4)     1.000       0.0460

 H3     H  Uiso     0.4279(6)      0.00000    1.0913(8)     1.000       0.0410

 H3N    H  Uiso      0.366(3)    0.3049(9)    0.4769(5)     1.000       0.0460

 H5A    H  Uiso       0.06000      0.07310      0.80010     1.000       0.0720



loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

  Cu       0.0313(6)  0.0409(6)  0.0150(5)      0.0000   0.0092(4)      0.0000

  O1        0.030(3)   0.073(4)   0.021(3)      0.0000    0.009(2)      0.0000

  O2        0.038(3)   0.095(6)   0.020(3)      0.0000    0.001(2)      0.0000

  O3        0.033(3)   0.054(4)   0.014(2)      0.0000    0.006(2)      0.0000

  O4        0.034(3)   0.069(4)   0.026(3)      0.0000    0.014(2)      0.0000

  N         0.035(2)   0.046(3)   0.035(3)   -0.001(2)    0.011(2)   -0.001(2)

  C1        0.035(4)   0.049(5)   0.021(4)      0.0000    0.008(3)      0.0000

  C2        0.027(4)   0.073(6)   0.020(4)      0.0000    0.010(3)      0.0000

  C3        0.031(4)   0.058(5)   0.016(3)      0.0000    0.009(3)      0.0000

  C4        0.037(4)   0.036(4)   0.021(4)      0.0000    0.011(3)      0.0000

  O51W      0.032(4)   0.100(8)   0.043(5)      0.0000   -0.005(3)      0.0000

  O52W     0.027(17)    0.16(5)    0.05(2)      0.0000   0.029(16)      0.0000


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details

;

 Bond distances, angles etc. have been calculated using the

 rounded fractional coordinates. All esds are estimated

 from the variances of the (full) variance-covariance matrix.

 The cell esds are taken into account in the estimation of

 distances, angles and torsion angles

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_1

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

 Cu      O1         1.973(5)                     .       .                   yes

 Cu      N          1.975(5)                     .       .                   yes

 Cu      O3         1.994(5)                     .     1_554                 yes

 Cu      O3         2.458(6)                     .     2_657                 yes

 O1      C1        1.266(10)                     .       .                   yes

 O2      C1        1.247(10)                     .       .                   yes

 O3      C4         1.261(9)                     .       .                   yes

 O4      C4        1.262(10)                     .       .                   yes

 O51W    H5A          0.7053                     .       .                   no

 O52W    H5A          1.3358                     .       .                   no

 N       H1N         0.89(2)                     .       .                   no

 N       H2N         0.89(3)                     .       .                   no

 N       H3N        0.890(7)                     .       .                   no

 C1      C2        1.489(10)                     .       .                   no

 C2      C3        1.303(11)                     .       .                   no

 C3      C4        1.489(10)                     .       .                   no

 C2      H2        0.930(12)                     .       .                   no

 C3      H3        0.931(12)                     .       .                   no



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_2

_geom_angle_site_symmetry_3

_geom_angle_publ_flag

 O1      Cu      N         90.23(13)             .       .       .           yes

 O1      Cu      O3         171.0(2)             .       .     1_554         yes

 O1      Cu      O3          95.1(2)             .       .     2_657         yes

 O1      Cu      N         90.23(13)             .       .     4_555         yes

 O3      Cu      N         90.66(13)           1_554     .       .           yes

 O3      Cu      N         95.59(13)           2_657     .       .           yes

 N       Cu      N        168.73(19)             .       .     4_555         yes

 O3      Cu      O3        75.90(19)           1_554     .     2_657         yes

 O3      Cu      N         90.66(13)           1_554     .     4_555         yes

 O3      Cu      N         95.59(13)           2_657     .     4_555         yes

 Cu      O1      C1         114.3(5)             .       .       .           yes

 Cu      O3      C4         113.1(5)           1_556     .       .           yes

 Cu      O3      C4         142.8(5)           2_657     .       .           yes

 Cu      O3      Cu         104.1(2)           1_556     .     2_657         yes

 H5A     O51W    H5A           98.87             .       .     4_555         no

 H5A     O52W    H5A           47.30             .       .     4_555         no

 Cu      N       H2N        109.5(8)             .       .       .           no

 H2N     N       H3N          110(3)             .       .       .           no

 Cu      N       H1N        109.4(7)             .       .       .           no

 H1N     N       H3N          109(3)             .       .       .           no

 Cu      N       H3N        109.4(6)             .       .       .           no

 H1N     N       H2N          109(2)             .       .       .           no

 O1      C1      O2         123.2(7)             .       .       .           yes

 O2      C1      C2         119.2(8)             .       .       .           yes

 O1      C1      C2         117.6(7)             .       .       .           yes

 C1      C2      C3         125.6(8)             .       .       .           no

 C2      C3      C4         123.1(8)             .       .       .           no

 O4      C4      C3         119.6(7)             .       .       .           yes

 O3      C4      C3         116.4(7)             .       .       .           yes

 O3      C4      O4         124.0(7)             .       .       .           yes

 C1      C2      H2         117.2(8)             .       .       .           no

 C3      C2      H2         117.2(9)             .       .       .           no

 C4      C3      H3         118.4(8)             .       .       .           no

 C2      C3      H3         118.5(9)             .       .       .           no



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag

 N       Cu      O1      C1        84.37(13)     .       .       .       .   no

 O3      Cu      N       H3N          100(3)   2_657     .       .       .   no

 O1      Cu      N       H2N          -45(2)     .       .       .       .   no

 O1      Cu      N       H3N         -165(3)     .       .       .       .   no

 O3      Cu      N       H1N          -96(2)   1_554     .       .       .   no

 O3      Cu      N       H2N          144(2)   1_554     .       .       .   no

 O3      Cu      N       H3N           24(3)   1_554     .       .       .   no

 O3      Cu      N       H1N          -20(2)   2_657     .       .       .   no

 O1      Cu      N       H1N           75(2)     .       .       .       .   no

 O3      Cu      N       H2N         -140(2)   2_657     .       .       .   no

 Cu      O1      C1      O2          0.00(3)     .       .       .       .   no

 Cu      O1      C1      C2       -180.00(3)     .       .       .       .   no

 O2      C1      C2      C3       -180.00(3)     .       .       .       .   no

 O1      C1      C2      C3          0.00(3)     .       .       .       .   no

 C1      C2      C3      C4       -180.00(3)     .       .       .       .   no

 C2      C3      C4      O4          0.00(3)     .       .       .       .   no

 C2      C3      C4      O3        180.00(3)     .       .       .       .   no



loop_

_geom_contact_atom_site_label_1

_geom_contact_atom_site_label_2

_geom_contact_distance

_geom_contact_site_symmetry_1

_geom_contact_site_symmetry_2

_geom_contact_publ_flag

 Cu      O2         2.863(7)                     .       .                   no

 Cu      O4         2.860(6)                     .     1_554                 no

 Cu      Cu         3.522(2)                     .     2_656                 no

 Cu      O2         2.863(7)                     .       .                   no

 Cu      Cu         3.522(2)                     .     3_656                 no

 Cu      O4         2.860(6)                     .     1_554                 no

 Cu      H3         3.400(8)                     .     2_657                 no

 Cu      H3         3.400(8)                     .     2_657                 no

 Cu      H2N         3.63(3)                     .     6_546                 no

 Cu      H2N         3.63(3)                     .     7_556                 no

 O1      C3        3.370(10)                     .     2_657                 no

 O1      C3        3.370(10)                     .     2_657                 no

 O2      N          3.210(7)                     .     7_556                 no

 O2      O51W      2.666(11)                     .       .                   no

 O2      O51W      2.666(11)                     .       .                   no

 O2      Cu         2.863(7)                     .       .                   no

 O2      N          3.210(7)                     .     6_546                 no

 O2      Cu         2.863(7)                     .       .                   no

 O3      O3         2.762(7)                     .     3_658                 no

 O3      O3         2.762(7)                     .     2_658                 no

 O4      Cu         2.860(6)                     .     1_556                 no

 O4      Cu         2.860(6)                     .     1_556                 no

 O4      N          3.073(7)                     .     6_547                 no

 O4      N          3.073(7)                     .     7_557                 no

 O51W    O2        2.666(11)                     .       .                   no

 O51W    N          2.985(9)                     .     5_445                 no

 O51W    N          2.985(9)                     .     8_455                 no

 O51W    O2        2.666(11)                     .       .                   no

 O52W    O52W        1.84(5)                     .       .                   no

 O52W    O52W        1.84(5)                     .     2_557                 no

 O1      H3        2.531(10)                     .     2_657                 no

 O1      H3         2.545(9)                     .       .                   no

 O1      H3        2.531(10)                     .     2_657                 no

 O1      H3         2.545(9)                     .       .                   no

 O2      H5A          2.6554                     .     4_555                 no

 O2      H3N       2.411(18)                     .     6_546                 no

 O2      H2N       2.887(19)                     .     4_555                 no

 O2      H5A          2.6554                     .       .                   no

 O2      H2N       2.887(19)                     .       .                   no

 O2      H3N       2.411(18)                     .     7_556                 no

 O4      H2         2.496(9)                     .       .                   no

 O4      H2         2.496(9)                     .       .                   no

 O4      H2N         2.24(2)                     .     6_547                 no

 O4      H2N         2.24(2)                     .     7_557                 no

 O51W    H1N         2.12(2)                     .     5_445                 no

 O51W    H1N         2.12(2)                     .     8_455                 no

 O52W    H2          2.89(3)                     .       .                   no

 O52W    H2          2.89(3)                     .       .                   no

 O52W    H5A          1.3358                     .     4_555                 no

 O52W    H5A          1.3358                     .       .                   no

 O52W    H1N         2.87(4)                     .     8_455                 no

 O52W    H1N         2.87(4)                     .     5_445                 no

 N       O2         3.210(7)                     .     6_556                 no

 N       O2         3.210(7)                     .     7_556                 no

 N       O51W       2.985(9)                     .     5_555                 no

 N       O51W       2.985(9)                     .     8_555                 no

 N       O4         3.073(7)                     .     6_557                 no

 N       O4         3.073(7)                     .     7_557                 no

 C3      O1        3.370(10)                     .     2_657                 no

 C3      O1        3.370(10)                     .     2_657                 no

 C1      H2N         2.93(2)                     .     4_555                 no

 C1      H2N         2.93(2)                     .       .                   no

 C4      H3N        2.900(8)                     .     4_556                 no

 C4      H3N        2.900(8)                     .     1_556                 no

 H1N     O52W        2.87(4)                     .     8_555                 no

 H1N     O51W        2.12(2)                     .     8_555                 no

 H1N     H5A          2.2190                     .     8_555                 no

 H1N     O52W        2.87(4)                     .     5_555                 no

 H1N     O51W        2.12(2)                     .     5_555                 no

 H2      O4         2.496(9)                     .       .                   no

 H2      O52W        2.89(3)                     .       .                   no

 H2      O52W        2.89(3)                     .     4_555                 no

 H2      O4         2.496(9)                     .       .                   no

 H2N     C1          2.93(2)                     .       .                   no

 H2N     O2        2.887(19)                     .       .                   no

 H2N     O2        2.887(19)                     .       .                   no

 H2N     C1          2.93(2)                     .       .                   no

 H2N     Cu          3.63(3)                     .     7_556                 no

 H2N     O4          2.24(2)                     .     7_557                 no

 H2N     O4          2.24(2)                     .     6_557                 no

 H2N     Cu          3.63(3)                     .     6_556                 no

 H3      Cu         3.400(8)                     .     2_657                 no

 H3      O1        2.531(10)                     .     2_657                 no

 H3      O1         2.545(9)                     .       .                   no

 H3      Cu         3.400(8)                     .     2_657                 no

 H3      O1         2.545(9)                     .       .                   no

 H3      O1        2.531(10)                     .     2_657                 no

 H3N     O2        2.411(18)                     .     6_556                 no

 H3N     O2        2.411(18)                     .     7_556                 no

 H3N     C4         2.900(8)                     .     1_554                 no

 H3N     C4         2.900(8)                     .     1_554                 no

 H5A     O2           2.6554                     .       .                   no

 H5A     O52W         1.3358                     .       .                   no

 H5A     O52W         1.3358                     .     4_555                 no

 H5A     H1N          2.2190                     .     8_455                 no

 H5A     O2           2.6554                     .       .                   no



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A

_geom_hbond_publ_flag

#

#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)

#

N       H1N     O51W       0.89(2)    2.12(2)   2.985(9)  162.7(13)   5_555 yes

N       H1N     O51W       0.89(2)    2.12(2)   2.985(9)  162.7(13)   8_555 yes

N       H2N     O4         0.89(3)    2.24(2)   3.073(7)  155.0(12)   6_557 yes

N       H2N     O4         0.89(3)    2.24(2)   3.073(7)  155.0(12)   7_557 yes

N       H3N     O2        0.890(7)  2.411(18)   3.210(7)     150(3)   6_556 yes

N       H3N     O2        0.890(7)  2.411(18)   3.210(7)     150(3)   7_556 yes

C2      H2      O4       0.930(12)   2.496(9)   2.824(9)   100.9(7)     .   yes

C2      H2      O4       0.930(12)   2.496(9)   2.824(9)   100.9(7)     .   yes

C3      H3      O1       0.931(12)  2.531(10)  3.370(10)   150.0(7)   2_657 yes

C3      H3      O1       0.931(12)  2.531(10)  3.370(10)   150.0(7)   2_657 yes

#===END