The diversity of five metal‒organic complexes based on an unsymmetrical biphenyl tetracarboxylate: Synthesis, structures, magnetism and luminescence
Feng, Si-si; Xie, Ling; Lu, Li-ping; Zhu, Miao-li; Su, Feng; Journal of Solid State Chemistry 258 (2018) 335–345; doi:10.1016/j.jssc.2017.10.035

data_1561241
_publ_section_title
;
 The diversity of five metal--organic complexes based on an unsymmetrical
 biphenyl tetracarboxylate: Synthesis, structures, magnetism and
 luminescence
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              335
_journal_page_last               345
_journal_paper_doi               10.1016/j.jssc.2017.10.035
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C16 H14 Co2 O12'
_chemical_formula_weight         516.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.620(3)
_cell_length_b                   18.975(4)
_cell_length_c                   13.793(3)
_cell_measurement_reflns_used    10449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.95
_cell_measurement_theta_min      2.65
_cell_volume                     3794.8(14)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2000)'
_computing_data_collection       'HKL 2000 (Otwinowski et al., 1997)'
_computing_data_reduction        'HKL 2000 (Otwinowski et al., 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_monochromator  'double crystal monochromator'
_diffrn_radiation_source         'synchrotron, 3W1A at BSRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10323
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.595
_diffrn_reflns_theta_max         30.971
_diffrn_reflns_theta_min         2.647
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  0.8411
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+8.1435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5138
_reflns_number_total             5528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-258-335.cif
_cod_data_source_block           Complex2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561241
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              55801
_shelx_hkl_checksum              24070
_shelx_fab_checksum              19729