Water-soluble titanium-polyoxomolybdate with external μ<sub>3</sub> bridging oxygen coordination on a lacunary Keggin structure.
Xu, Ming; Wang, Ting; Li, Fengyan; Xu, Wenjuan; Zheng, Yue; Xu, Lin; Chemical communications (Cambridge, England) 56 (2020) 1097–1100; doi:10.1039/c9cc07767g

data_7125657
_publ_section_title
;
 Water-soluble titanium-polyoxomolybdate with external \m<sub>3</sub>
 bridging oxygen coordination on a lacunary Keggin structure.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1097
_journal_page_last               1100
_journal_paper_doi               10.1039/c9cc07767g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'K10 Mo18 O86 P2 Ti2, 8(O)'
_chemical_formula_sum            'K10 Mo18 O94 P2 Ti2'
_chemical_formula_weight         3779.66
_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     direct
_audit_creation_date             2019-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2019-01-25 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                103.174(3)
_cell_angle_beta                 110.846(3)
_cell_angle_gamma                94.834(3)
_cell_formula_units_Z            1
_cell_length_a                   12.3750(4)
_cell_length_b                   13.5901(5)
_cell_length_c                   16.7251(7)
_cell_measurement_temperature    298.15
_cell_volume                     2516.86(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19093
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.373
_diffrn_reflns_theta_min         3.488
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.540
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         11486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0659
_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^)+(0.1223P)^2^+18.9277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8761
_reflns_number_total             11486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07767g2.cif
_cod_data_source_block           190124-4
_cod_depositor_comments
'Adding full bibliography for 7125657--7125710.cif.'
_cod_original_cell_volume        2516.86(17)
_cod_database_code               7125657
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.673
_shelx_estimated_absorpt_t_min   0.461
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'