Poly[[μ-1,4-bis(1<i>H</i>-imidazol-4-yl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^](μ-5-methylisophthalato-κ^2^<i>O</i>^1^:<i>O</i>^3^)cobalt(II)]
Chen, Shui-Sheng; Yang, Sen-Lin; Zhang, Shu-Ping; Acta Crystallographica Section E 67 (2011) m1031–m1032; doi:10.1107/S1600536811025657

data_2230988
_publ_section_title
;
 Poly[[\m-1,4-bis(1<i>H</i>-imidazol-4-yl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m-5-methylisophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^)cobalt(II)]
;
_journal_coeditor_code           BG2404
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1031
_journal_page_last               m1032
_journal_paper_doi               10.1107/S1600536811025657
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C9 H6 O4) (C12 H10 N4)]'
_chemical_formula_moiety         'C21 H16 Co N4 O4'
_chemical_formula_sum            'C21 H16 Co N4 O4'
_chemical_formula_weight         447.31
_chemical_name_systematic
;
Poly[[\m-1,4-bis(1<i>H</i>-imidazol-4-yl)benzene-
\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m-5-methylisophthalato-
\k^2^<i>O</i>^1^:<i>O</i>^3^)cobalt(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.4510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4608(5)
_cell_length_b                   13.8212(10)
_cell_length_c                   17.8629(13)
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.19
_cell_volume                     1841.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16427
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.8148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.5242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                3540
_reflns_number_total             4210
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2404.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230988
_cod_database_fobs_code          2230988