<i>Tert</i>-butylacetylene copper cluster-based metal-organic frameworks exhibit hydrophobic properties.
Liu, Zheng; Fang, Jun-Jie; Wang, Zhi-Yi; Xie, Yun-Peng; Lu, Xing; Chemical communications (Cambridge, England) 61 (2025) 12781–12784; doi:10.1039/d5cc01663k

data_1575140
_publ_section_title
;
 <i>Tert</i>-butylacetylene copper cluster-based metal-organic frameworks
 exhibit hydrophobic properties.
;
_journal_issue                   68
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12781
_journal_page_last               12784
_journal_paper_doi               10.1039/d5cc01663k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C45 H48 Cu7 N O6'
_chemical_formula_sum            'C45 H48 Cu7 N O6'
_chemical_formula_weight         1143.62
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-06-22
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-22 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.729(3)
_cell_length_b                   26.729(3)
_cell_length_c                   26.729(3)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      2.16
_cell_volume                     19096(4)
_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      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0883
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            206858
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         1.320
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1716 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.7820.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.796
_exptl_crystal_description       block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5852
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2882
_refine_ls_wR_factor_ref         0.3341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3415
_reflns_number_total             5852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01663k2.cif
_cod_data_source_block           cu14nba
_cod_depositor_comments
'Adding full bibliography for 1575136--1575140.cif.'
_cod_original_cell_volume        19096(7)
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               1575140
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.747
_shelx_estimated_absorpt_t_min   0.653
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C17 = C17-C20
 1.54 with sigma of 0.02
 C17-C16 = C17-C19
 1.55 with sigma of 0.02
 C15-C16
 1.2 with sigma of 0.02
 C18-C16 = C18-C19
 2.52 with sigma of 0.04
 C18-C20
 2.56 with sigma of 0.04
 C17-C20 \\sim C17-C16 \\sim C17-C19 \\sim C17-C18
 with sigma of 0.02
 C20-C16 \\sim C20-C19 \\sim C16-C19
 with sigma of 0.04
 C18-C20 \\sim C18-C16 \\sim C18-C19
 with sigma of 0.04
 Cu3-Cu4 \\sim Cu3-Cu4A
 with sigma of 0.02
 Cu4-O5 \\sim Cu4A-O5
 with sigma of 0.02
 Cu4-C15 \\sim Cu4A-C15
 with sigma of 0.02
3. Rigid bond restraints
 C21, C22, C23, C25, C24, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C18, C17, C20, C16, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7, O5, N14, C8, C11, C6, C9, C10, C13, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C18 \\sim C17 \\sim C20 \\sim C16 \\sim C19: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C2) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C18, C17, C20, C16, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cu4A)=1-FVAR(1)
 Sof(Cu4)=FVAR(1)
 Fixed Sof: C18(0.333333) H18A(0.333333) H18B(0.333333) H18C(0.333333)
 C17(0.333333) C20(0.333333) H20A(0.333333) H20B(0.333333) H20C(0.333333)
 C16(0.333333) C19(0.333333) H19A(0.333333) H19B(0.333333) H19C(0.333333)
7.a Riding coordinates:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
7.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C)
7.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C12(H12)
7.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              19378
_shelx_hkl_checksum              67487
_shelx_fab_checksum              98565
_olex2_submission_special_instructions 'No special instructions were received'