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_1561244
_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            'C32 H30 Cd4 O25'
_chemical_formula_weight         1264.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 125.53(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.530(3)
_cell_length_b                   22.236(4)
_cell_length_c                   16.595(6)
_cell_measurement_reflns_used    18268
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.20
_cell_volume                     3763(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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     0.7200
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.595
_diffrn_reflns_theta_max         29.375
_diffrn_reflns_theta_min         2.226
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  0.8004
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_description       bulk
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.3852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9124
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-258-335.cif
_cod_data_source_block           Complex5
_cod_original_cell_volume        3762.8(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561244
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.800
_shelx_res_checksum              6272
_shelx_hkl_checksum              47344