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_1566058
_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 N Na Ni O7'
_chemical_formula_weight         459.99
_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                   27.0821(4)
_cell_length_b                   25.8325(4)
_cell_length_c                   5.97853(9)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0402
_cell_measurement_theta_min      4.2109
_cell_volume                     4182.57(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_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     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_number            3248
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.937
_diffrn_reflns_theta_min         3.422
_exptl_absorpt_coefficient_mu    1.914
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 1042 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3248
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0535P)^2^+1.9132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.513
_reflns_Friedel_fraction_full    0.643
_reflns_Friedel_fraction_max     0.621
_reflns_number_gt                3142
_reflns_number_total             3248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2022-305-122672.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               1566058
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.749
_shelx_res_checksum              55008
_shelx_hkl_checksum              69166