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_7125710
_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         'K6 Mo18 O78 P2 Ti2, 10(O)'
_chemical_formula_sum            'K6 Mo18 O88 P2 Ti2'
_chemical_formula_weight         3527.26
_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             2019-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-09 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                103.174(3)
_cell_angle_beta                 110.846(3)
_cell_angle_gamma                94.834(3)
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_cell_length_b                   13.5901(5)
_cell_length_c                   16.7251(7)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    273
_cell_measurement_theta_max      25.124
_cell_measurement_theta_min      2.583
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      273.0
_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
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19103
_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    2.690
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_process_details   ad
_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    2.327
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         2.753
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_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+9.0024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8762
_reflns_number_total             11489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07767g2.cif
_cod_data_source_block           190124-2_sq
_cod_depositor_comments
'Adding full bibliography for 7125657--7125710.cif.'
_cod_original_cell_volume        2516.86(17)
_cod_database_code               7125710
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.688
_shelx_estimated_absorpt_t_min   0.577
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'