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_7240136
_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 N4'
_chemical_formula_weight         517.72
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_atom_sites_solution_hydrogens   mixed
_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            4
_cell_length_a                   15.6766(10)
_cell_length_b                   15.6766(10)
_cell_length_c                   20.1231(16)
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      56.44
_cell_measurement_theta_min      5.16
_cell_volume                     4945.4(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27049
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.146
_diffrn_reflns_theta_min         5.165
_exptl_absorpt_coefficient_mu    2.425
_exptl_crystal_density_diffrn    0.695
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1522
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0800P)^2^+10.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1165
_reflns_number_total             1522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00142b2.cif
_cod_data_source_block           zju_b1_0m_a_sq
_cod_original_cell_volume        4945.4(7)
_cod_database_code               7240136
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              94008
_shelx_fab_checksum              14703