High-resolution structure of Zn<sub>3</sub>(HOTP)<sub>2</sub> (HOTP = hexaoxidotriphenylene), a three-dimensional conductive MOF.
Zhang, Kimberly J.; Chen, Tianyang; Oppenheim, Julius J.; Yang, Luming; Palatinus, Lukáš; Müller, Peter; Van Voorhis, Troy; Dincă, Mircea; Chemical science 16 (2025) 12416–12420; doi:10.1039/d5sc00894h

data_1574781
_publ_section_title
;
 High-resolution structure of Zn<sub>3</sub>(HOTP)<sub>2</sub> (HOTP =
 hexaoxidotriphenylene), a three-dimensional conductive MOF.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12416
_journal_page_last               12420
_journal_paper_doi               10.1039/d5sc00894h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C36 H12 O12 Zn3'
_chemical_formula_weight         273.5
_chemical_name_systematic        Zn3(HOTP)2
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_audit_update_record
;
2025-04-23 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   20.8662
_cell_length_b                   20.8662
_cell_length_c                   9.4948
_cell_measurement_temperature    293
_cell_volume                     3580.166
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1644
_diffrn_reflns_av_unetI/netI     0.1351
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13335
_diffrn_reflns_theta_full        0.83
_diffrn_reflns_theta_max         0.88
_diffrn_reflns_theta_min         0.04
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.1417
_exptl_crystal_description       needle
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       63(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_gt    4.4582
_refine_ls_goodness_of_fit_ref   3.0896
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    25
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2904
_refine_ls_R_factor_gt           0.1992
_refine_ls_shift/su_max          0.0430
_refine_ls_shift/su_mean         0.0102
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo)+(0.01P)^2^+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2392
_reflns_number_gt                497
_reflns_number_total             1093
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5sc00894h3.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574780--1574781.cif.'
_cod_original_cell_volume        3580.173
_cod_original_sg_symbol_Hall     'P -6c;-2c'
_cod_database_code               1574781