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_1571220
_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, 0.5(C2 H2)'
_chemical_formula_sum            'C8 H17 B10 Cu N O4'
_chemical_formula_weight         362.86
_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   mixed
_audit_creation_date             2023-06-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-10 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                   11.0892(15)
_cell_length_b                   11.0892(15)
_cell_length_c                   9.5810(14)
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.60
_cell_volume                     1178.2(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_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  0.0898
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       -10
_diffrn_reflns_number            6562
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.598
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1500
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0853
_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^+8.4534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2396
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1143
_reflns_number_total             1500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00424h2.cif
_cod_data_source_block           20230602wss_cu_dabco_pcbcooh2_
_cod_depositor_comments
'Adding full bibliography for 1571218--1571221.cif.'
_cod_original_cell_volume        1178.2(4)
_cod_database_code               1571220
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.43(12)
 0.57(12)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
3. Restrained distances
 C4-C4_$8
 1.2 with sigma of 0.01
 C2-C2_$7
 1.2 with sigma of 0.01
 C6-C6_$7
 1.2 with sigma of 0.01
 C1_$4-C1_$2 \\sim C5_$4-C3
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C006 \\sim B1 \\sim B2 \\sim B3B \\sim B4 \\sim B3A \\sim C005 \\sim O1: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim N004 \\sim C5 \\sim C3 \\sim C2: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C3(0.1875) H3A(0.1875) H3B(0.1875) C5(0.1875) H5A(0.1875)
 H5B(0.1875) C1(0.375) H1A(0.375) H1B(0.375) B1(0.5) H1(0.5) B2(0.5) H2(0.5)
 B3B(0.5) H3BA(0.5) B4(0.5) H4(0.5) B3A(0.5) H3AA(0.5) C2(0.0625) H2A(0.0625)
 C6(0.0625) H6(0.0625) C4(0.125) H4A(0.125)
6.a Riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), B1(H1), B2(H2), B3B(H3BA), B4(H4),
 B3A(H3AA), C2(H2A), C4(H4A)
6.b :
 C6(H6)
;
_shelx_res_checksum              79064
_olex2_submission_special_instructions 'No special instructions were received'