Intramolecular Electron Transfer in (BzImH)[(LOV)2O] (H2L = S-Methyl 3-((2-Hydroxyphenyl)methyl)dithiocarbazate): A Novel μ-Oxo Dinuclear Oxovanadium(IV/V) Compound with a Trapped-Valence (V2O3)3+ Core
Subodh Kanti Dutta; Sujit Baran Kumar; Sudeep Bhattacharyya; Edward R. T. Tiekink; Muktimoy Chaudhury; Inorganic Chemistry 36 (1997) 4954–4960; doi:10.1021/ic970113s

data_4323639
_publ_section_title
;
 Intramolecular Electron Transfer in (BzImH)[(LOV)2O] (H2L = S-Methyl
 3-((2-Hydroxyphenyl)methyl)dithiocarbazate): A Novel \m-Oxo Dinuclear
 Oxovanadium(IV/V) Compound with a Trapped-Valence (V2O3)3+ Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4954
_journal_page_last               4960
_journal_paper_doi               10.1021/ic970113s
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C25 H23 N6 O5 S4 V2'
_chemical_formula_weight         717.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Sat Sep 28 11:22:18 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.28(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.10(1)
_cell_length_b                   20.594(9)
_cell_length_c                   14.679(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      20.9
_cell_volume                     3040(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.09757
_diffrn_orient_matrix_UB_12      -0.00845
_diffrn_orient_matrix_UB_13      -0.01149
_diffrn_orient_matrix_UB_21      -0.00495
_diffrn_orient_matrix_UB_22      0.03051
_diffrn_orient_matrix_UB_23      -0.05320
_diffrn_orient_matrix_UB_31      0.01828
_diffrn_orient_matrix_UB_32      -0.03682
_diffrn_orient_matrix_UB_33      -0.04146
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  8.02
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7630
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        3.30
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       odd
_exptl_crystal_F_000             1460.00
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.460
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0724
_refine_ls_shift/esd_max         0.0356
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0660
_reflns_number_observed          2068
_reflns_number_total             7239
_reflns_observed_criterion       3.00
_cod_data_source_file            ic970113s_2.cif
_cod_data_source_block           '[LVO-O-VOL](benz)'
_cod_original_cell_volume        3041(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C25 H23 N6 O5 S4 V2 '
_cod_database_code               4323639