<i>catena</i>-Poly[[bis(thiocyanato-κ<i>N</i>)cobalt(II)]-di-μ-thiourea-κ^4^<i>S</i>:<i>S</i>]
Rajarajan, K.; Sendil Kumar, K.; Ramesh, V.; Shihabuddeen, V.; Murugavel, S.; Acta Crystallographica Section E 68 (2012) m1125–m1126; doi:10.1107/S1600536812033193

data_2236005
_publ_section_title
;
 <i>catena</i>-Poly[[bis(thiocyanato-\k<i>N</i>)cobalt(II)]-di-\m-thiourea-\k^4^<i>S</i>:<i>S</i>]
;
_journal_coeditor_code           TK5133
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1125
_journal_page_last               m1126
_journal_paper_doi               10.1107/S1600536812033193
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (N C S)2 (C H4 N2 S)2]'
_chemical_formula_moiety         'C4 H8 Co N6 S4'
_chemical_formula_sum            'C4 H8 Co N6 S4'
_chemical_formula_weight         327.33
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(thiocyanato-\k<i>N</i>)cobalt(II)]-di-\m-thiourea-
\k^4^<i>S</i>:<i>S</i>]
;
_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           SHELXL-97
_cell_angle_alpha                92.424(3)
_cell_angle_beta                 98.172(2)
_cell_angle_gamma                104.166(2)
_cell_formula_units_Z            1
_cell_length_a                   3.855(3)
_cell_length_b                   7.585(2)
_cell_length_c                   10.094(2)
_cell_measurement_reflns_used    2298
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.1
_cell_measurement_theta_min      2.0
_cell_volume                     282.4(2)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia (1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6452
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.10
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             165
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.327
_refine_ls_extinction_coef       0.203(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.0757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                1764
_reflns_number_total             1844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5133.cif
_cod_data_source_block           I
_cod_database_code               2236005
_cod_database_fobs_code          2236005