Poly[cadmium(II)-μ-4,4'-oxydianiline-<i>N</i>:<i>N</i>'-di-μ-thiocyanato-<i>N</i>:<i>S</i>]
Chen, Hong-Ji; Yu, Wen-Juan; Chen, Xiao-Ming; Zheng, Wen-Jie; Acta Crystallographica Section C 57 (2001) 1285–1287; doi:10.1107/S0108270101014305

data_2012314
_publ_section_title
Poly[cadmium(II)-\m-4,4'-oxydianiline-<i>N</i>:<i>N</i>'-di-\m-thiocyanato-<i>N</i>:<i>S</i>]
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1285
_journal_page_last               1287
_journal_paper_doi               10.1107/S0108270101014305
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cd (C12 H12 N2 O) (C N S)2]'
_chemical_formula_moiety         'C14 H12 Cd N4 O S2'
_chemical_formula_sum            'C14 H12 Cd N4 O S2'
_chemical_formula_weight         428.80
_chemical_name_systematic
;
poly[Cadmium(II)-\m-4,4'-oxydianiline-N:N'-di-\m-thiocyanato-N:S]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 93.4900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.441(4)
_cell_length_b                   8.085(3)
_cell_length_c                   20.666(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1574.5(12)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Siemens, 1990)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .464
_diffrn_measured_fraction_theta_max .464
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            1833
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  .618
_exptl_absorpt_correction_T_min  .555
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details
;
based on \y-scan (Kopfman & Huber, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .29
_refine_diff_density_max         .49
_refine_diff_density_min         -.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.4572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .083
_reflns_number_gt                1433
_reflns_number_total             1717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1168.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012314
_cod_database_fobs_code          2012314