Four cobalt(II) complexes constructed from a butterfly-shaped tetracarboxylic acid with N-donor ligands: Structures, magnetism and influence of coordination modes on dihedral angles
Ling-Yan Pang; Ping Liu; Cui-Ping Zhang; Xin Chen; Bo Chen; Yao-Yu Wang; Qi-Zhen Shi; Inorganica Chimica Acta 403 (2013) 43–52; doi:

data_1517576
_publ_section_title
;
 Four cobalt(II) complexes constructed from a butterfly-shaped
 tetracarboxylic acid with N-donor ligands: Structures, magnetism and
 influence of coordination modes on dihedral angles
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              43
_journal_page_last               52
_journal_volume                  403
_journal_year                    2013
_chemical_formula_sum            'C44 H28 Co2 N0 O21'
_chemical_formula_weight         1010.52
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8721(16)
_cell_length_b                   29.118(5)
_cell_length_c                   24.202(4)
_cell_measurement_temperature    296(2)
_cell_volume                     6252.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1615
_diffrn_reflns_av_sigmaI/netI    0.1457
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32239
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.590
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.203
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                2913
_reflns_number_total             6381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-403-43-52-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               1517576