Moderately polarized carborane-MOF with inverse C<sub>2</sub> selectivity for one-step polymer-grade ethylene purification.
Liu, Changhong; Xiong, Guangzu; Wang, Yuzhe; Yang, Wenlei; Yuan, Yiwen; Wang, Hui; Wang, Lingyao; Zhang, Yuanbin; Materials horizons 13 (2026) 473–479; doi:10.1039/d5mh01641j

data_1575953
_publ_section_title
;
 Moderately polarized carborane-MOF with inverse C<sub>2</sub> selectivity
 for one-step polymer-grade ethylene purification.
;
_journal_issue                   1
_journal_name_full               'Materials horizons'
_journal_page_first              473
_journal_page_last               479
_journal_paper_doi               10.1039/d5mh01641j
_journal_volume                  13
_journal_year                    2026
_chemical_formula_moiety         'C16 H21 B10 N2 O6 Zn'
_chemical_formula_sum            'C16 H21 B10 N2 O6 Zn'
_chemical_formula_weight         510.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-08 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7374(16)
_cell_length_b                   12.6237(15)
_cell_length_c                   15.6350(19)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.201
_cell_measurement_theta_min      2.470
_cell_volume                     2711.4(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29763
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        24.411
_diffrn_reflns_theta_max         30.202
_diffrn_reflns_theta_min         1.912
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.0685
_exptl_absorpt_correction_T_min  0.0172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2021 before and 0.0929 after correction.
The Ratio of minimum to maximum transmission is 0.2511.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.1224
_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^)+(0.1459P)^2^+9.0954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3194
_refine_ls_wR_factor_ref         0.3468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2596
_reflns_number_total             3761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh01641j2.cif
_cod_data_source_block           20241127_2005_lch_196_3_1_0m
_cod_depositor_comments          'Adding full bibliography for 1575953.cif.'
_cod_database_code               1575953
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.853
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C00H-O0
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O0) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
4. Others
 Fixed Sof: H00H(0.5) O0(0.5) H0(0.5) O1(0.5) H1(0.5)
5.a Riding coordinates:
 O0(H0)
5.b Ternary CH refined with riding coordinates:
 C00H(H00H)
5.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00B(H00B), C00G(H00G)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
5.e Boron cage BH refined with riding coordinates:
 B008(H008), B009(H009), B00C(H00C), B00D(H00D), B00F(H00F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'