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_1571221
_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                   11.1131(11)
_cell_length_b                   11.1131(11)
_cell_length_c                   9.6111(12)
_cell_measurement_reflns_used    2138
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      24.594
_cell_measurement_theta_min      2.59
_cell_volume                     1187.0(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      293.15
_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       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0862 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.8405.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0884P)^2^+0.4354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                1292
_reflns_number_total             1521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00424h2.cif
_cod_data_source_block           20230601wss_znu-10-active(1)
_cod_depositor_comments
'Adding full bibliography for 1571218--1571221.cif.'
_cod_original_cell_volume        1187.0(3)
_cod_database_code               1571221
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.881
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(8)
 0.49(8)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
H5 \\sim H1 \\sim B1 \\sim B5 \\sim C4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C4 \\sim B3 \\sim B4 \\sim B5 \\sim B2 \\sim B1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C6 \\sim N1 \\sim C3 \\sim C2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: B1(0.5) H1(0.5) C2(0.125) H2B(0.125) H2A(0.125) C1(0.125)
 H1A(0.125) H1B(0.125) B5(0.5) H5(0.5) C3(0.25) H3A(0.25) H3B(0.25) B3(0.5)
 H3(0.5) B2(0.5) H2(0.5) B4(0.5) H4(0.5) C6(0.25) H6A(0.25) H6B(0.25)
5.a Riding coordinates:
 B1(H1), C2(H2B,H2A), C1(H1A,H1B), B5(H5), C3(H3A,H3B), B3(H3), B2(H2), B4(H4),
  C6(H6A,H6B)
;
_shelx_res_checksum              75058
_shelx_fab_checksum              36383
_olex2_submission_special_instructions 'No special instructions were received'