Synthesis, structure, topology and magnetic properties of cobalt(ii) coordination polymers with 2-nitrobiphenyl-4,4'-dicarboxylic acid and bis(pyridyl) ligands.
Jing, Xue-Hui; Yi, Xiu-Chun; Gao, En-Qing; Blatov, Vladislav A.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14316–14328; doi:10.1039/c2dt31917a

data_7020590
_publ_section_title
;
 Synthesis, structure, topology and magnetic properties of cobalt(ii)
 coordination polymers with 2-nitrobiphenyl-4,4'-dicarboxylic acid and
 bis(pyridyl) ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14316
_journal_page_last               14328
_journal_paper_doi               10.1039/c2dt31917a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C46 H29.5 Co2 N5 O12.25'
_chemical_formula_weight         966.11
_chemical_name_systematic
;
?
;
_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                 115.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.568(7)
_cell_length_b                   14.343(3)
_cell_length_c                   19.344(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8641(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18638
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.9134
_exptl_absorpt_correction_T_min  0.8845
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3940
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8745
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0569P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                5682
_reflns_number_total             8745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31917a.txt
_cod_data_source_block           3
_cod_original_cell_volume        8641(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C46 H29.50 Co2 N5 O12.25'
_cod_database_code               7020590