Solvent dependant supramolecular self-assembly of boron cage pillared metal-organic frameworks for selective gas separation
Zhang, Yuanbin; Wang, Lingyao; Hu, Jianbo; Duttwyler, Simon; Cui, Xili; Xing, Huabin; CrystEngComm  (2020) –; doi:10.1039/D0CE00142B

data_7240133
_publ_section_title
;
 Solvent dependant supramolecular self-assembly of boron cage pillared
 metal-organic frameworks for selective gas separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00142B
_journal_year                    2020
_chemical_formula_sum            'C20 H16 B12 Cu N8'
_chemical_formula_weight         561.67
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-21 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.1416(15)
_cell_length_b                   18.1416(15)
_cell_length_c                   9.9851(7)
_cell_measurement_reflns_used    3540
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.25
_cell_volume                     3286.3(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14922
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    0.344
_exptl_crystal_density_diffrn    0.568
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0734
_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^)+(0.1340P)^2^+3.7837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2192
_reflns_number_total             2888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00142b2.cif
_cod_data_source_block           20181121zh_zju7_0m_a_sq
_cod_original_cell_volume        3286.3(6)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7240133
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              83986
_shelx_fab_checksum              60008