Vanadium(iv/v)-p-dioxolene temperature induced electron transfer associated with ligation/deligation of solvent molecules.
Drouza, Chryssoula; Vlasiou, Manos; Keramidas, Anastasios D.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11831–11840; doi:10.1039/c3dt50619c

data_7021633
_publ_section_title
;
 Vanadium(iv/v)-p-dioxolene temperature induced electron transfer
 associated with ligation/deligation of solvent molecules.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11831
_journal_page_last               11840
_journal_paper_doi               10.1039/c3dt50619c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C18 H30 N2 O10 V2'
_chemical_formula_weight         536.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.79
_cell_angle_beta                 103.34
_cell_angle_gamma                90.03
_cell_formula_units_Z            2
_cell_length_a                   6.882
_cell_length_b                   10.977
_cell_length_c                   14.849
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      68.5474
_cell_measurement_theta_min      3.1385
_cell_volume                     1062.825
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'WINGX 1.80.05'
_computing_publication_material  'WINGX 1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_av_unetI/netI     0.1470
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6174
_diffrn_reflns_theta_full        66.11
_diffrn_reflns_theta_max         68.5474
_diffrn_reflns_theta_min         3.1385
_exptl_absorpt_coefficient_mu    7.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1462P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2453
_reflns_number_gt                2550
_reflns_number_total             3632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50619c.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        1062.8
_cod_database_code               7021633