Construction of indium–organic frameworks with flu-topology for efficient acetylene separation
Lv, Hong-Juan; Zhai, Yunhui; Qu, Yingjuan; Xue, Min; Wang, Gang; Yuan, Yang; Yuan, Wenyu; CrystEngComm 27 (2025) 7734–7742; doi:10.1039/D5CE00945F

data_7251230
_publ_section_title
;
 Construction of indium--organic frameworks with flu-topology for
 efficient acetylene separation
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7734
_journal_page_last               7742
_journal_paper_doi               10.1039/D5CE00945F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C84 H56 In6 O36 P4, 1[]'
_chemical_formula_sum            'C84 H56 In6 O36 P4'
_chemical_formula_weight         2454.163
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-21 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.181(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   15.407(2)
_cell_length_b                   13.1276(18)
_cell_length_c                   20.156(3)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      68.558
_cell_measurement_theta_min      3.037
_cell_volume                     3850.4(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.00
_diffrn_measured_fraction_theta_full 0.9622
_diffrn_measured_fraction_theta_max 0.9622
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.9622
_diffrn_reflns_Laue_measured_fraction_max 0.9622
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6764
_diffrn_reflns_point_group_measured_fraction_full 0.9622
_diffrn_reflns_point_group_measured_fraction_max 0.9622
_diffrn_reflns_theta_full        66.5994
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         3.04
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.896
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1610 before and 0.1027 after correction.
The Ratio of minimum to maximum transmission is 0.5456.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_description       block
_exptl_crystal_F_000             1209.063
_refine_diff_density_max         2.0946
_refine_diff_density_min         -1.8234
_refine_diff_density_rms         0.1776
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             14.5517
_refine_ls_goodness_of_fit_ref   1.0141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.0054
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1109P)^2^+18.7554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5930
_reflns_number_total             6540
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce00945f2.cif
_cod_data_source_block           SNNU-400
_cod_depositor_comments          'Adding full bibliography for 7251230.cif.'
_cod_database_code               7251230
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C20) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(O6) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4.a Riding coordinates:
 O8(H8a,H8b)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C17(H17), C16(H16), C9(H9), C10(H10), C12(H12), C13(H13),
 C6(H6), C7(H7), C3(H3), C4(H4)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'