Zinc cadmium thiocyanate (ZCTC)
Tian, Yu-Peng; Yu, Wen-Tao; Fang, Qi; Wang, Xin-Qiang; Yuan, Duo-Rong; Xu, Dong; Jiang, Min-Hua; Acta Crystallographica Section C 55 (1999) 1393–1395; doi:10.1107/S0108270199007623

data_2008877
_publ_section_title
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 Zinc cadmium thiocyanate (ZCTC)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1393
_journal_page_last               1395
_journal_paper_doi               10.1107/S0108270199007623
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Zn Cd (S C N)4'
_chemical_formula_moiety         'C4 Cd N4 S4 Zn'
_chemical_formula_sum            'C4 Cd N4 S4 Zn'
_chemical_formula_weight         410.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.135(2)
_cell_length_b                   11.135(2)
_cell_length_c                   4.3760(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     542.57(19)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Nicolet, 1985)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1984)'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nicolet R3m/E'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            807
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.90
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1984)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.680
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       0.074(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.264
_refine_ls_goodness_of_fit_obs   1.275
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_restrained_S_obs      1.275
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.094
_refine_ls_wR_factor_obs         0.093
_reflns_number_observed          612
_reflns_number_total             631
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1297.cif
_cod_data_source_block           zctc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0619P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        542.6(2)
_cod_database_code               2008877
_cod_database_fobs_code          2008877