One-dimensional polymeric chain structure of bis(aniline)dithiocyanatocadmium(II)
Moon, Hyoung-Sil; Kim, Chong-Hyeak; Lee, Sueg-Geun; Acta Crystallographica Section C 56 (2000) 425–426; doi:10.1107/S0108270100000160

data_2010817
_publ_section_title
;
 One-dimensional polymeric chain structure of
 bis(aniline)dithiocyanatocadmium(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              425
_journal_page_last               426
_journal_paper_doi               10.1107/S0108270100000160
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd(CNS)2 (C6 H7 N)2]'
_chemical_formula_moiety         'C14 H14 Cd N4 S2'
_chemical_formula_sum            'C14 H14 Cd N4 S2'
_chemical_formula_weight         414.81
_chemical_name_systematic        ' Bis(aniline)dithiocyanatocadmium(II)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.466(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1132(13)
_cell_length_b                   5.8547(6)
_cell_length_c                   13.1706(13)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.68
_cell_volume                     842.68(16)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  .0206
_diffrn_reflns_av_sigmaI/netI    .0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2664
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  .712
_exptl_absorpt_correction_T_min  .510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      1.64
_exptl_crystal_density_method    'flotation in mesitylene-bromoform'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .22
_refine_diff_density_max         .248
_refine_diff_density_min         -.474
_refine_ls_extinction_coef       .0317(14)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          .0314
_refine_ls_R_factor_gt           .0250
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.2220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0677
_reflns_number_gt                1616
_reflns_number_total             1943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja1012.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010817
_cod_database_fobs_code          2010817