Dichlorotetrakis[3-(4-pyridyl)-1<i>H</i>-pyrazole]cobalt(II) acetonitrile tetrasolvate: an infinite hydrogen-bonded network, in an instant
Graham M. Davies; Harry Adams; Michael D. Ward; Acta Crystallographica Section C 61 (2005) m485–m487; doi:10.1107/S0108270105031732

data_2015186
_publ_section_title
;
 Dichlorotetrakis[3-(4-pyridyl)-1<i>H</i>-pyrazole]cobalt(II)
 acetonitrile tetrasolvate: an infinite hydrogen-bonded network, in an
 instant
;
_journal_coeditor_code           SF1015
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m485
_journal_page_last               m487
_journal_paper_doi               10.1107/S0108270105031732
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co Cl2 (C8 H7 N3)4], 4C2 H3 N'
_chemical_formula_moiety         'C32 H28 Cl2 Co N12, 4C2 H3 N'
_chemical_formula_sum            'C40 H40 Cl2 Co N16'
_chemical_formula_weight         874.71
_chemical_name_systematic
;
Dichlorotetrakis[3-(4-pyridyl)-1H-pyrazole]cobalt(II)
acetonitrile tetrasolvate
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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            2
_cell_length_a                   15.649(2)
_cell_length_b                   15.649(2)
_cell_length_c                   8.653(2)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.786
_cell_measurement_theta_min      5.38
_cell_volume                     2119.0(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker smart 1000'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11871
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.8402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.164
_refine_ls_abs_structure_details 'Flack (1983), 1094 Friedel pairs'
_refine_ls_abs_structure_Flack   0.418(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0477P)^2^+0.1612P]  where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                2197
_reflns_number_total             2407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf1015.cif
_cod_data_source_block           I
_cod_database_code               2015186
_cod_database_fobs_code          2015186