Syntheses, structures, luminescence and CO2 gas adsorption properties of four three-dimensional heterobimetallic metal–organic frameworks
Yin, Meng-Ru; Yan, Qing-Qing; Li, Bin; Yong, Guo-Ping; Journal of Solid State Chemistry 305 (2022) 122672–; doi:10.1016/j.jssc.2021.122672

data_1566057
_publ_section_title
;
 Syntheses, structures, luminescence and CO2 gas adsorption properties of
 four three-dimensional heterobimetallic metal--organic frameworks
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              122672
_journal_paper_doi               10.1016/j.jssc.2021.122672
_journal_volume                  305
_journal_year                    2022
_chemical_formula_sum            'C20 H12 Co N Na O7'
_chemical_formula_weight         460.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.1599(10)
_cell_length_b                   26.0222(8)
_cell_length_c                   6.0047(2)
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0327
_cell_measurement_theta_min      4.2011
_cell_volume                     4243.9(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_number            2172
_diffrn_reflns_point_group_measured_fraction_full 0.549
_diffrn_reflns_point_group_measured_fraction_max 0.539
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.052
_diffrn_reflns_theta_min         3.397
_exptl_absorpt_coefficient_mu    6.908
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_platon_squeeze_details
;
;
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.093(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1637P)^2^+12.6015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2414
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                1933
_reflns_number_total             2172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2022-305-122672.cif
_cod_data_source_block           2
_cod_original_cell_volume        4243.9(3)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               1566057
_shelx_res_checksum              44977
_shelx_hkl_checksum              89440