Crystalline assembly of metal-organic polyhedra driven by ionic interactions with polyoxometalates.
Le Ouay, Benjamin; Yoshino, Haruka; Sasaki, Kenta; Ohtsubo, Yuta; Ohtani, Ryo; Ohba, Masaaki; Chemical communications (Cambridge, England) 57 (2021) 5187–5190; doi:10.1039/d1cc01185e

data_7128212
_publ_section_title
;
 Crystalline assembly of metal-organic polyhedra driven by ionic
 interactions with polyoxometalates.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5187
_journal_page_last               5190
_journal_paper_doi               10.1039/d1cc01185e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C108 O40 Zr12, Mo12 O40 Si'
_chemical_formula_sum            'C108 Mo12 O80 Si Zr12'
_chemical_formula_weight         4851.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-01-26
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;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-29 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.271(2)
_cell_angle_beta                 107.416(2)
_cell_angle_gamma                107.007(2)
_cell_formula_units_Z            2
_cell_length_a                   20.547(3)
_cell_length_b                   24.403(3)
_cell_length_c                   31.283(4)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.02
_cell_measurement_theta_min      2.20
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_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
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_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_unetI/netI     0.1231
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            94457
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        21.213
_diffrn_reflns_theta_max         21.213
_diffrn_reflns_theta_min         1.267
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
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_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.170
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dimethylacetamide, Methanol'
_exptl_crystal_size_max          0.5
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_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.958
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         30281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+53.5320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20870
_reflns_number_total             30281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01185e2.cif
_cod_data_source_block           2020_12_11_zrbdcxsimo12_0m
_cod_depositor_comments
'Adding full bibliography for 7128212--7128213.cif.'
_cod_original_cell_volume        13771(3)
_cod_database_code               7128212
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              45163
_shelx_hkl_checksum              11420
_shelx_fab_checksum              76309
_olex2_submission_original_sample_id 'ZrBDC x SiMo12'
_olex2_submission_special_instructions 'No special instructions were received'