Poly[bis(sulfolane-κ<i>O</i>)di-μ~2~-thiocyanato-cadmium(II)]
Wang, Xin-Qiang; Fan, Jian-Dong; Yu, Wen-Tao; Xu, Dong; Liu, Wei-Liang; Acta Crystallographica Section E 63 (2007) m1461–m1462; doi:10.1107/S1600536807016984

data_2213404
_publ_section_title
;
 Poly[bis(sulfolane-\k<i>O</i>)di-\m~2~-thiocyanato-cadmium(II)]
;
_journal_coeditor_code           HK2227
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1461
_journal_page_last               m1462
_journal_paper_doi               10.1107/S1600536807016984
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (S C N)2 (C4 H8 O2 S)2]'
_chemical_formula_moiety         'C10 H16 Cd N2 O4 S4'
_chemical_formula_sum            'C10 H16 Cd N2 O4 S4'
_chemical_formula_weight         468.89
_chemical_name_systematic
;
Poly[Bis(sulfolane-\kO)di-\m~2~-thiocyanato-cadmium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                115.2460(10)
_cell_angle_beta                 96.1470(10)
_cell_angle_gamma                94.5120(10)
_cell_formula_units_Z            1
_cell_length_a                   5.91380(10)
_cell_length_b                   8.5561(2)
_cell_length_c                   9.4413(2)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.41
_cell_volume                     425.481(16)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3857
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.1407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                1881
_reflns_number_total             1937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2227.cif
_cod_data_source_block           I
_cod_original_cell_volume        425.48(2)
_cod_database_code               2213404
_cod_database_fobs_code          2213404