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_1571219
_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, 3.667(C0.3 H0.6)'
_chemical_formula_sum            'C8.1 H18.2 B10 Cu N O4'
_chemical_formula_weight         365.28
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-01
_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                   11.1145(6)
_cell_length_b                   11.1145(6)
_cell_length_c                   9.5867(7)
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.59
_cell_volume                     1184.27(13)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0863
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.124
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5059
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1691 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.6789.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.61(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1175
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0526P)^2^+0.2544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1039
_reflns_number_total             1175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00424h2.cif
_cod_data_source_block           20230620_wss_c2h4_znu_10_0m_b
_cod_depositor_comments
'Adding full bibliography for 1571218--1571221.cif.'
_cod_original_cell_volume        1184.27(15)
_cod_original_formula_sum        'C8.10 H18.20 B10 Cu N O4'
_cod_database_code               1571219
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.39(11)
 0.61(11)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C8-C2
 1.33 with sigma of 0.02
 C14-C14_$1
 1.33 with sigma of 0.02
 C14-H14
 1.09 with sigma of 0.01
4. Restrained planarity
 C14_$1, H14, C14, H14_$3, H14_$2, H14_$1
 with sigma of 0.01
 H2A, C2, H8, C8
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
N004 \\sim C1 \\sim C3 \\sim C5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C006 \\sim B2 \\sim B3A \\sim B3B \\sim B4 \\sim B1: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C14) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(B1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Sof(B4)=Sof(H4)=Sof(B3A)=Sof(H3AA)=1-FVAR(1)
 Sof(C5)=Sof(H5B)=Sof(H5A)=0.375*(1-FVAR(2))
 Sof(C3)=Sof(H3A)=Sof(H3B)=0.375*FVAR(2)
 Sof(B2)=Sof(H2)=Sof(B3B)=Sof(H3BA)=FVAR(1)
 Fixed Sof: C1(0.375) H1B(0.375) H1A(0.375) B1(0.5) H1(0.5) C14(0.075) C8(0.1)
 C2(0.1) H8(0.2) H2A(0.2) H14(0.15)
7.a Riding coordinates:
 C3(H3A,H3B), C5(H5B,H5A), C1(H1B,H1A), B1(H1), B2(H2), B3B(H3BA), B4(H4),
 B3A(H3AA), C2(H8,H2A), C2(H14)
;
_shelx_res_checksum              67968
_olex2_submission_special_instructions 'No special instructions were received'