A novel hydrophobic carborane-hybrid microporous material for reversed C<sub>2</sub>H<sub>6</sub> adsorption and efficient C<sub>2</sub>H<sub>4</sub>/C<sub>2</sub>H<sub>6</sub> separation under humid conditions.
Wang, Lingyao; Wu, Shuangshuang; Hu, Jianbo; Jiang, Yunjia; Li, Jiahao; Hu, Yongqi; Han, Yan; Ben, Teng; Chen, Banglin; Zhang, Yuanbin; Chemical science 15 (2024) 5653–5659; doi:10.1039/d4sc00424h

data_1571218
_publ_section_title
;
 A novel hydrophobic carborane-hybrid microporous material for reversed
 C<sub>2</sub>H<sub>6</sub> adsorption and efficient
 C<sub>2</sub>H<sub>4</sub>/C<sub>2</sub>H<sub>6</sub> separation under
 humid conditions.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              5653
_journal_page_last               5659
_journal_paper_doi               10.1039/d4sc00424h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C7 H16 B10 Cu N O4'
_chemical_formula_sum            'C7 H16 B10 Cu N O4'
_chemical_formula_weight         349.85
_space_group_crystal_system      tetragonal
_space_group_IT_number           115
_space_group_name_Hall           'P -4 -2'
_space_group_name_H-M_alt        'P -4 m 2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2023-08-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-14 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1145(10)
_cell_length_b                   11.1145(10)
_cell_length_c                   9.6132(12)
_cell_measurement_reflns_used    2535
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      67.88
_cell_measurement_theta_min      4.60
_cell_volume                     1187.5(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5349
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.417
_diffrn_reflns_theta_min         4.600
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1206
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0573P)^2^+0.7458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                1089
_reflns_number_total             1206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00424h2.cif
_cod_data_source_block           20230413wss_cu_dabco_pcbcooh_1
_cod_depositor_comments
'Adding full bibliography for 1571218--1571221.cif.'
_cod_original_cell_volume        1187.5(3)
_cod_database_code               1571218
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.846
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9(2)
 0.1(2)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
B1 \\sim B2 \\sim B3 \\sim B4 \\sim B5 \\sim C2: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C3 \\sim C4 \\sim C5 \\sim C6 \\sim N1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C3(0.125) H3A(0.125) H3B(0.125) C6(0.125) H6A(0.125) H6B(0.125)
 C5(0.25) H5A(0.25) H5B(0.25) C4(0.25) H4A(0.25) H4B(0.25) B1(0.5) H1(0.5)
 B5(0.5) H5(0.5) B3(0.5) H3(0.5) B2(0.5) H2(0.5) B4(0.5) H4(0.5)
5.a Riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), B1(H1), B5(H5), B3(H3),
 B2(H2), B4(H4)
;
_shelx_res_checksum              86826
_shelx_fab_checksum              1286
_olex2_submission_special_instructions 'No special instructions were received'