Crystal structure of <i>catena</i>-poly[bis(formato-κ<i>O</i>)bis[μ~2~-1,1'-(1,4-phenylene)bis(1<i>H</i>-imidazole)-κ^2^<i>N</i>^3^:<i>N</i>^3'^]cobalt(II)]
Xu, Guo-Wang; Wang, Ye-Nan; Xia, Hong-Xu; Wang, Zhong-Long; Acta Crystallographica Section E 71 (2015) m156–m157; doi:10.1107/S2056989015014255

data_2241001
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[bis(formato-\k<i>O</i>)bis[\m~2~-1,1'-(1,4-phenylene)bis(1<i>H</i>-imidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^]cobalt(II)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m156
_journal_page_last               m157
_journal_paper_doi               10.1107/S2056989015014255
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co (C H O2)2 (C12 H10 N4)2]'
_chemical_formula_moiety         'C26 H22 Co N8 O4'
_chemical_formula_sum            'C26 H22 Co N8 O4'
_chemical_formula_weight         569.44
_chemical_name_systematic
<i>catena</i>-Poly[bis(formato-\k<i>O</i>)bis[\m~2~-1,1'-(1,4-phenylene)bis(1<i>H</i>-imidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^]cobalt(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.017(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.601(6)
_cell_length_b                   11.715(9)
_cell_length_c                   13.791(10)
_cell_measurement_reflns_used    2599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1212.9(16)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12595
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.713
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.7123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                2059
_reflns_number_total             2773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff2140sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1212.8(16)
_cod_database_code               2241001
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.882
_shelx_hkl_checksum              47827
_shelx_res_checksum              65635
_cod_database_fobs_code 2241001