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_7250754
_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_formula_sum            'C84 H86 N4 O25 S8'
_chemical_formula_weight         1808.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2nbqnd
_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                 91.622(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1440(7)
_cell_length_b                   32.017(3)
_cell_length_c                   18.9187(19)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.1865
_cell_measurement_theta_min      2.3605
_cell_volume                     5536.5(9)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 && APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            103846
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.307
_diffrn_reflns_theta_min         2.401
_diffrn_source_current           2.86
_diffrn_source_voltage           69.49
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5964
_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            brown
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       needle
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         11187
_refine_ls_number_restraints     411
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1815P)^2^+21.2881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.2905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8995
_reflns_number_total             11187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00534e2.cif
_cod_data_source_block           1008_a_sq
_cod_depositor_comments
'Adding full bibliography for 7250753--7250754.cif.'
_cod_original_cell_volume        5536.6(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7250754
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              97899
_shelx_fab_checksum              6119