<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_1575137
_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         'C36 H41.999 Cu7 O6'
_chemical_formula_sum            'C36 H42 Cu7 O6'
_chemical_formula_weight         1015.47
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                120
_cell_formula_units_Z            6
_cell_length_a                   24.9424(15)
_cell_length_b                   24.9424(15)
_cell_length_c                   19.3098(11)
_cell_measurement_reflns_used    4811
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.71
_cell_volume                     10403.6(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.10
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0637
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25938
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_min         2.830
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5762
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0577 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.7732.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       block
_exptl_crystal_F_000             3054
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1347P)^2^+46.2729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2411
_reflns_number_total             4218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01663k2.cif
_cod_data_source_block           cu14ta
_cod_depositor_comments
'Adding full bibliography for 1575136--1575140.cif.'
_cod_original_cell_volume        10403.6(14)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1575137
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.568
_shelx_estimated_absorpt_t_min   0.568
_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
 C2-C3 = C3-C4
 1.54 with sigma of 0.02
 C9-C2
 1.2 with sigma of 0.001
 C3-C5 = C3-C6
 1.55 with sigma of 0.02
 C00C_$1-C00B_$1 = C00B_$1-C008
 1.4 with sigma of 0.01
 C00A-C006
 1.2 with sigma of 0.01
 C2-C5 = C2-C6
 2.52 with sigma of 0.04
 C2-C4
 2.56 with sigma of 0.04
 C3-C4 \\sim C3-C5 \\sim C3-C6 \\sim C3-C2
 with sigma of 0.02
 C4-C5 \\sim C4-C6 \\sim C5-C6
 with sigma of 0.04
 C2-C4 \\sim C2-C5 \\sim C2-C6
 with sigma of 0.04
3. Rigid bond restraints
 C3, C6, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C2(0.333333) C3(0.333333) C4(0.333333) H4A(0.3333) H4B(0.3333)
 H4C(0.3333) C5(0.333333) H5A(0.3333) H5B(0.3333) H5C(0.3333) C6(0.333333)
 H6A(0.3333) H6B(0.3333) H6C(0.3333)
7.a Riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
7.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C)
7.c Idealised Me refined as rotating group:
 C00E(H00A,H00D,H00E), C00F(H00F,H00G,H00H), C00G(H00I,H00J,H00K)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              5338
_shelx_hkl_checksum              27411
_shelx_fab_checksum              23795
_olex2_submission_special_instructions 'No special instructions were received'