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_7240134
_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 H28 B12 Cu N8'
_chemical_formula_weight         573.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-26 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 134.052(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.360(3)
_cell_length_b                   16.0571(15)
_cell_length_c                   20.1217(19)
_cell_measurement_reflns_used    7643
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      56.90
_cell_measurement_theta_min      3.05
_cell_volume                     6585.5(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24884
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        52.982
_diffrn_reflns_theta_max         52.982
_diffrn_reflns_theta_min         3.048
_exptl_absorpt_coefficient_mu    3.695
_exptl_absorpt_correction_T_max  0.3704
_exptl_absorpt_correction_T_min  0.2026
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.553
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         24884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1116
_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^)+(0.0810P)^2^+91.5696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2910
_refine_ls_wR_factor_ref         0.3138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15416
_reflns_number_total             24884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00142b2.cif
_cod_data_source_block           zybb8_0m_sq
_cod_original_cell_volume        6585.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240134
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.525
_shelx_estimated_absorpt_t_max   0.525
_shelx_res_checksum              6957
_shelx_fab_checksum              46982