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_7128213
_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, O40 Si W12'
_chemical_formula_sum            'C108 O80 Si W12 Zr12'
_chemical_formula_weight         5906.01
_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     dual
_audit_creation_date             2021-01-26
_audit_creation_method
;
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                99.888(3)
_cell_angle_beta                 102.172(3)
_cell_angle_gamma                107.063(3)
_cell_formula_units_Z            2
_cell_length_a                   23.393(6)
_cell_length_b                   24.882(6)
_cell_length_c                   29.501(7)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      2.22
_cell_volume                     15537(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.1648
_diffrn_reflns_av_unetI/netI     0.1820
_diffrn_reflns_Laue_measured_fraction_full 0.977
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82098
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        20.005
_diffrn_reflns_theta_max         20.005
_diffrn_reflns_theta_min         1.256
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_min  0.2731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1658 before and 0.0862 after correction.
The Ratio of minimum to maximum transmission is 0.3669.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             5340
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dimethylacetamide, methanol'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         7.999
_refine_diff_density_min         -9.262
_refine_diff_density_rms         0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         28408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1823
_refine_ls_R_factor_gt           0.1360
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3261
_refine_ls_wR_factor_ref         0.3773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14702
_reflns_number_total             28408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01185e2.cif
_cod_data_source_block           201029_zrbdcxsiw12fromdmameoh_
_cod_depositor_comments
'Adding full bibliography for 7128212--7128213.cif.'
_cod_original_cell_volume        15538(7)
_cod_database_code               7128213
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.444
_shelx_estimated_absorpt_t_min   0.195
_olex2_refinement_description
;
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              72521
_shelx_hkl_checksum              59663
_shelx_fab_checksum              86004
_olex2_submission_original_sample_id 'ZrBDC x SiW12'
_olex2_submission_special_instructions 'No special instructions were received'