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_1517578
_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            'C37 H23 Co2 N3 O10'
_chemical_formula_weight         787.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.738(14)
_cell_angle_beta                 97.558(14)
_cell_angle_gamma                98.329(14)
_cell_formula_units_Z            2
_cell_length_a                   9.731(7)
_cell_length_b                   11.083(8)
_cell_length_c                   16.472(11)
_cell_measurement_temperature    296(2)
_cell_volume                     1704(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8305
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.038
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.697
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5879
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.1644
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1945P)^2^+135.4048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4215
_refine_ls_wR_factor_ref         0.4439
_reflns_number_gt                3932
_reflns_number_total             5879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-403-43-52-3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               1517578