Proton-conducting layered structures based on transition metal oxo-clusters supported by Sb(iii) tartrate scaffolds.
Ma, Wen; Hu, Bing; Jing, Kaiqiang; Li, Zhong; Jin, Jiance; Zheng, Shoutian; Huang, Xiaoying; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3849–3855; doi:10.1039/c9dt04333k

data_7702274
_publ_section_title
;
 Proton-conducting layered structures based on transition metal
 oxo-clusters supported by Sb(iii) tartrate scaffolds.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3849
_journal_page_last               3855
_journal_paper_doi               10.1039/c9dt04333k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C72 H123 Cd11 Fe12 K5 O174 Sb18'
_chemical_formula_weight         8066.30
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-29 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.930(2)
_cell_angle_beta                 94.117(2)
_cell_angle_gamma                99.725(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1778(2)
_cell_length_b                   15.1347(3)
_cell_length_c                   30.2402(7)
_cell_measurement_reflns_used    19460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2350
_cell_measurement_theta_min      3.4580
_cell_volume                     4577.45(17)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            61309
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.660
_diffrn_reflns_theta_min         3.379
_exptl_absorpt_coefficient_mu    5.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83778
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.308
_refine_diff_density_min         -3.258
_refine_diff_density_rms         0.272
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2640
_refine_ls_number_reflns         39168
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+44.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                33825
_reflns_number_total             39168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04333k2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7702274--7702275.cif.'
_cod_database_code               7702274
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              19861