Poly[tris(μ-di-4-pyridylamine-κ^2^<i>N</i>:<i>N</i>')tetrathiocyanato-κ^4^<i>N</i>-dicobalt(II)]
Knapp, Warren R.; Martin, David P.; LaDuca, Robert L.; Acta Crystallographica Section E 63 (2007) m2745–m2745; doi:10.1107/S160053680705057X

data_2216070
_publ_section_title
Poly[tris(\m-di-4-pyridylamine-\k^2^<i>N</i>:<i>N</i>')tetrathiocyanato-\k^4^<i>N</i>-dicobalt(II)]
_journal_coeditor_code           NG2333
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2745
_journal_page_last               m2745
_journal_paper_doi               10.1107/S160053680705057X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co2 (N C S)4 (C10 H9 N3)3]'
_chemical_formula_moiety         'C34 H27 Co2 N13 S4'
_chemical_formula_sum            'C34 H27 Co2 N13 S4'
_chemical_formula_weight         863.79
_chemical_name_systematic
;
Poly[tris(\m-di-4-pyridylamine-\k^2^N:N')tetrathiocyanato-\k^4^Ndicobalt(II)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9245(2)
_cell_length_b                   21.7051(5)
_cell_length_c                   22.8134(5)
_cell_measurement_reflns_used    21566
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.29
_cell_volume                     3923.95(16)
_computing_cell_refinement       'APEX2 (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus  (Bruker, 2003)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 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 0.982
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w/\f
_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  0.0870
_diffrn_reflns_av_sigmaI/netI    0.1730
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.441
_refine_ls_abs_structure_details 'Flack (1983), with 4324 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                3888
_reflns_number_total             8215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2333.cif
_cod_data_source_block           I
_cod_database_code               2216070
_cod_database_fobs_code          2216070