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_1566056
_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            'C40 H32 Co N2 O16'
_chemical_formula_weight         855.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 114.956(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4661(6)
_cell_length_b                   7.4237(2)
_cell_length_c                   24.5482(6)
_cell_measurement_reflns_used    4947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0120
_cell_measurement_theta_min      3.9440
_cell_volume                     3711.92(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_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  0.0437
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13760
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.095
_diffrn_reflns_theta_min         3.506
_exptl_absorpt_coefficient_mu    4.335
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_refine_diff_density_max         3.072
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0872
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2783
_refine_ls_wR_factor_ref         0.2989
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5409
_reflns_number_total             6837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2022-305-122672.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566056
_shelx_res_checksum              4358
_shelx_hkl_checksum              96080