Morphological control of a metal–organic framework for single-crystal electronic device fabrication
Wang, Yingchao; Miao, Xiaohe; Sun, Lei; CrystEngComm 27 (2025) 5848–5854; doi:10.1039/D5CE00534E

data_7250753
_publ_section_title
;
 Morphological control of a metal--organic framework for single-crystal
 electronic device fabrication
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5848
_journal_page_last               5854
_journal_paper_doi               10.1039/D5CE00534E
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_sum            'C72 H46 O23 S8 Zn4'
_chemical_formula_weight         1797.05
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2nbqmc
_audit_creation_method
;
FinalCif V85 by Daniel Kratzert, Freiburg 2024,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2025-05-22 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.3314(3)
_cell_length_b                   19.3314(3)
_cell_length_c                   20.9001(6)
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.051
_cell_measurement_theta_min      2.3215
_cell_volume                     6764.0(2)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.0.11 RC8/2021-05-21 && APEX4 2021.6-RC4'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            154642
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.083
_diffrn_reflns_theta_min         2.107
_diffrn_source_current           1.4
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
_exptl_crystal_F_000             2730
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details
;
 Flack x determined using 4052 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.068(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8875
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1305P)^2^+9.3528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8641
_reflns_number_total             8875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00534e2.cif
_cod_data_source_block           mo_yc_1105_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7250753--7250754.cif.'
_cod_original_cell_volume        6764.0(3)
_cod_database_code               7250753
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              56868
_shelx_fab_checksum              40975