Poly[(μ~3~-benzene-1,3-dicarboxylato-κ^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)bis(pyridine-κ<i>N</i>)cobalt(II)]
Xie, Fengxia; Zhang, Dan; Zhang, Xinxin; Acta Crystallographica Section E 68 (2012) m755–; doi:10.1107/S1600536812020028

data_2235092
_publ_section_title
;
 Poly[(\m~3~-benzene-1,3-dicarboxylato-\k^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)bis(pyridine-\k<i>N</i>)cobalt(II)]
;
_journal_coeditor_code           IS5111
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m755
_journal_paper_doi               10.1107/S1600536812020028
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C8 H4 O4) (C5 H5 N)2]'
_chemical_formula_moiety         'C18 H14 Co N2 O4'
_chemical_formula_sum            'C18 H14 Co N2 O4'
_chemical_formula_weight         381.24
_chemical_name_systematic
;
Poly[(\m~3~-benzene-1,3-dicarboxylato-
\k^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)bis(pyridine-
\k<i>N</i>)cobalt(II)]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.7189(18)
_cell_length_b                   10.1226(7)
_cell_length_c                   24.7622(17)
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.983
_cell_measurement_theta_min      2.276
_cell_volume                     6655.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18265
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.8326
_exptl_absorpt_correction_T_min  0.7422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0766P)^2^+0.0224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                4733
_reflns_number_total             5862
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235092
_cod_database_fobs_code          2235092