<i>catena</i>-Poly[[bis(thiocyanato-κ<i>N</i>)cobalt(II)]-di-μ-2-aminobenzonitrile-κ^2^<i>N</i>,<i>N</i>']
Moitsheki, Lesego J.; Bourne, Susan A.; Nassimbeni, Luigi R.; Acta Crystallographica Section E 61 (2005) m2580–m2581; doi:10.1107/S1600536805036846

data_2207435
_publ_section_title
<i>catena</i>-Poly[[bis(thiocyanato-\k<i>N</i>)cobalt(II)]-di-\m-2-aminobenzonitrile-\k^2^<i>N</i>,<i>N</i>']
_journal_coeditor_code           BD6016
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2580
_journal_page_last               m2581
_journal_paper_doi               10.1107/S1600536805036846
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (N1 C1 S1)2 (C7 H6 N2)2]'
_chemical_formula_moiety         'C16 H12 Co N6 S2'
_chemical_formula_sum            'C16 H12 Co N6 S2'
_chemical_formula_weight         411.37
_chemical_name_systematic
;
catena-Poly[[bis(thiocyanato-\kN)cobalt(II)]-di-\m-2-aminobenzonitrile-
\k^2^N,N']
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.088(4)
_cell_length_b                   7.5560(15)
_cell_length_c                   11.152(2)
_cell_measurement_reflns_used    13748
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     1706.1(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Please provide details'
_computing_publication_material  SHELXL97
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) and X-SEED (Barbour, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10161
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.8047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.488
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0344P)^2^+0.4652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                1432
_reflns_number_total             1676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bd6016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207435
_cod_database_fobs_code          2207435