{VMo<sub>9</sub>O<sub>31</sub>[RC(CH<sub>2</sub>O)<sub>3</sub>]}<sup>6-</sup>: the first class of triol ligand covalently-decorated Keggin-type polyoxomolybdates.
Qu, Di; Liu, Xiaoting; Duan, Fengxue; Xue, Rong; Li, Bao; Wu, Lixin; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12950–12954; doi:10.1039/d0dt02506b

data_7705288
_publ_section_title
;
 {VMo<sub>9</sub>O<sub>31</sub>[RC(CH<sub>2</sub>O)<sub>3</sub>]}<sup>6-</sup>:
 the first class of triol ligand covalently-decorated Keggin-type
 polyoxomolybdates.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12950
_journal_page_last               12954
_journal_paper_doi               10.1039/d0dt02506b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C5 H9 Mo9 O34 V, 9(H2 O), 6(N H4)'
_chemical_formula_sum            'C5 H51 Mo9 N6 O43 V'
_chemical_formula_weight         1797.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-06 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.858(5)
_cell_length_b                   15.952(4)
_cell_length_c                   20.649(5)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.77
_cell_volume                     4565(2)
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28379
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.772
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2014'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(4)
_refine_ls_extinction_coef       0.00059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5411
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0168
_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^)+(0.0274P)^2^+5.7710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5378
_reflns_number_total             5411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02506b2.cif
_cod_data_source_block           mo_LXT0704_5_0m
_cod_depositor_comments
'Adding full bibliography for 7705288--7705290.cif.'
_cod_database_code               7705288
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.774
_shelx_res_checksum              7626