<i>catena</i>-Poly[[bis(thiocyanato-κ<i>N</i>)cobalt(II)]-μ-di-4-pyridylamine-κ^2^<i>N</i>:<i>N</i>']
Springsteen, Caleb H.; LaDuca, Robert L.; Acta Crystallographica Section E 63 (2007) m2705–m2705; doi:10.1107/S1600536807049276

data_2216088
_publ_section_title
<i>catena</i>-Poly[[bis(thiocyanato-\k<i>N</i>)cobalt(II)]-\m-di-4-pyridylamine-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           PK2052
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2705
_journal_page_last               m2705
_journal_paper_doi               10.1107/S1600536807049276
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (N C S)2 (C10 H9 N3)]'
_chemical_formula_moiety         'C12 H9 Co N5 S2'
_chemical_formula_sum            'C12 H9 Co N5 S2'
_chemical_formula_weight         346.31
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(thiocyanato-\k<i>N</i>)cobalt(II)]-\m-
di-4-pyridylamine-\k^2^<i>N</i>:<i>N'</i>]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3975(9)
_cell_length_b                   14.8905(12)
_cell_length_c                   17.0136(14)
_cell_measurement_reflns_used    33685
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.25
_cell_volume                     2887.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
;
<i>CrystalMaker</i> (CrystalMaker Software, 2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       \w
_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  0.1165
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33685
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+5.2183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2384
_reflns_number_total             3576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2052.cif
_cod_data_source_block           I
_cod_database_code               2216088
_cod_database_fobs_code          2216088