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_7021632
_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            'C20 H34 N2 O10 S2 V2'
_chemical_formula_weight         628.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.353(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3994(8)
_cell_length_b                   6.7080(3)
_cell_length_c                   14.5850(8)
_cell_measurement_reflns_used    2339
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      76.9109
_cell_measurement_theta_min      3.2292
_cell_volume                     1229.10(13)
_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      100(1)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4865
_diffrn_reflns_theta_full        74.33
_diffrn_reflns_theta_max         76.9109
_diffrn_reflns_theta_min         3.2292
_exptl_absorpt_coefficient_mu    8.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0656P)^2^+0.5371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2348
_reflns_number_total             2546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50619c.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        1229.10(11)
_cod_database_code               7021632