Poly[(μ~4~-biphenyl-3,3',4,4'-tetracarboxylato)bis[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene]dicobalt(II)]
Wang, Zi-Liang; Li, Ming-Xue; Acta Crystallographica Section C 66 (2010) m311–m313; doi:10.1107/S0108270110038503

data_2017808
_publ_section_title
;
 Poly[(\m~4~-biphenyl-3,3',4,4'-tetracarboxylato)bis[\m~2~-1,4-bis(imidazol-1-ylmethyl)benzene]dicobalt(II)]
;
_journal_coeditor_code           FG3189
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m311
_journal_page_last               m313
_journal_paper_doi               10.1107/S0108270110038503
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co2 (C16 H6 O8) (C14 H14 N4)2]'
_chemical_formula_moiety         'C22 H17 Co N4 O4'
_chemical_formula_sum            'C22 H17 Co N4 O4'
_chemical_formula_weight         460.33
_chemical_name_systematic
;
Poly[(\m~4~-biphenyl-3,3',4,4'-tetracarboxylato)bis[\m~2~-1,4-bis(imidazol-
1-ylmethyl)benzene]dicobalt(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.872(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3243(12)
_cell_length_b                   11.0261(14)
_cell_length_c                   19.675(3)
_cell_measurement_reflns_used    2999
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.59
_cell_volume                     1998.6(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2008) and TOPOS (Blatov <i>et al.</i>, 2000)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16575
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                3660
_reflns_number_total             4932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3189.cif
_cod_data_source_block           I
_cod_original_cell_volume        1998.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017808
_cod_database_fobs_code          2017808