Tuning the redox profiles of polyoxovanadate-alkoxide clusters via heterometal installation: toward designer redox Reagents.
VanGelder, L. E.; Brennessel, W. W.; Matson, E. M.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3698–3704; doi:10.1039/c7dt04455k

data_7045079
_publ_section_title
;
 Tuning the redox profiles of polyoxovanadate-alkoxide clusters via
 heterometal installation: toward designer redox Reagents.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3698
_journal_page_last               3704
_journal_paper_doi               10.1039/c7dt04455k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C13 H39 O19 Ti V5, C16 H36 N'
_chemical_formula_sum            'C29 H75 N O19 Ti V5'
_chemical_formula_weight         1044.50
_chemical_name_common            matlv07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-24 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.2149(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5947(17)
_cell_length_b                   18.157(3)
_cell_length_c                   23.178(3)
_cell_measurement_reflns_used    3888
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.24
_cell_volume                     4750.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51687
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.295
_diffrn_reflns_theta_min         1.804
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.4156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0429P)^2^+10.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4161
_reflns_number_total             8626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04455k2.cif
_cod_data_source_block           matlv07
_cod_depositor_comments
'Adding full bibliography for 7045078--7045080.cif.'
_cod_database_code               7045079
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              10483