Design of a MOF based on octa-nuclear zinc clusters realizing both thermal stability and structural flexibility
Ma, Yunsheng; Tang, Xiaoyan; Chen, Ming; Mishima, Akio; Li, Liangchun; Hori, Akihiro; Wu, Xiaoyu; Ding, Lifeng; Kusaka, Shinpei; Matsuda, Ryotaro; Chemical Communications  (2022) –; doi:10.1039/D1CC05893B

data_7129414
_publ_section_title
;
 Design of a MOF based on octa-nuclear zinc clusters realizing both
 thermal stability and structural flexibility
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05893B
_journal_year                    2022
_chemical_formula_moiety         'C90 H48 O27 Zn8'
_chemical_formula_sum            'C90 H48 O27 Zn8'
_chemical_formula_weight         2084.24
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-29 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   19.3732(9)
_cell_length_b                   19.3732(9)
_cell_length_c                   78.804(3)
_cell_measurement_reflns_used    16479
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      21.1760
_cell_measurement_theta_min      2.2120
_cell_volume                     25614.2(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_number            55272
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    2.287
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             12528
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.2269
_refine_ls_R_factor_gt           0.1275
_refine_ls_shift/su_max          0.145
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1720P)^2^+0.4726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3326
_refine_ls_wR_factor_ref         0.3693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2036
_reflns_number_total             5212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05893b2.cif
_cod_data_source_block           Zn8-de
_cod_original_cell_volume        25614(3)
_cod_database_code               7129414
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.755
_shelx_res_checksum              54190
_platon_squeeze_void_probe_radius 1.20