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_7129413
_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                   23.159(3)
_cell_length_b                   23.159(3)
_cell_length_c                   70.110(14)
_cell_measurement_reflns_used    28601
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.0647
_cell_measurement_theta_min      1.9628
_cell_volume                     32565(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Saturn724+ (4x4 bin mode)
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            69953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.759
_exptl_absorpt_coefficient_mu    1.799
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             12528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.1464
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3804
_refine_ls_wR_factor_ref         0.3839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5773
_reflns_number_total             6382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05893b2.cif
_cod_data_source_block           Zn8-as
_cod_original_cell_volume        32565(11)
_cod_database_code               7129413
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54805
_platon_squeeze_void_probe_radius 1.20