Poly[[μ~2~-1,2-bis(imidazol-1-ylmethyl)benzene](μ~2~-cyclohexane-1,4-dicarboxylato)cobalt(II)]
Chen, Min; Xing, Min; Acta Crystallographica Section E 66 (2010) m330–; doi:10.1107/S160053681000646X

data_2225183
_publ_section_title
Poly[[\m~2~-1,2-bis(imidazol-1-ylmethyl)benzene](\m~2~-cyclohexane-1,4-dicarboxylato)cobalt(II)]
_journal_coeditor_code           BT5196
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m330
_journal_paper_doi               10.1107/S160053681000646X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C8 H10 O4) (C14 H14 N4)]'
_chemical_formula_moiety         'C22 H24 Co N4 O4'
_chemical_formula_sum            'C22 H24 Co N4 O4'
_chemical_formula_weight         467.38
_chemical_name_systematic
;
Poly[[\m~2~-1,2-bis(imidazol-1-ylmethyl)benzene](\m~2~-cyclohexane-1,4-
dicarboxylato)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
_cell_angle_beta                 99.559(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.785(3)
_cell_length_b                   12.356(2)
_cell_length_c                   17.850(4)
_cell_measurement_reflns_used    4923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.31
_cell_volume                     2128.2(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_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      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3485
_reflns_number_total             4923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5196.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225183
_cod_database_fobs_code          2225183