Oxovanadium(IV) and -(V) Complexes of Dithiocarbazate-Based Tridentate Schiff Base Ligands: Syntheses, Structure, and Photochemical Reactivity of Compounds Involving Imidazole Derivatives as Coligands
Satyabrata Samanta; Dipesh Ghosh; Suman Mukhopadhyay; Akira Endo; Timothy J. R. Weakley; Muktimoy Chaudhury; Inorganic Chemistry 42 (2003) 1508–1517; doi:10.1021/ic020438v

data_4313221
_publ_contact_author_address
;Department of Chemistry,
University of Oregon,
Eugene, OR 97403-1253
USA
;
_publ_contact_author_email       tweakley@oregon.uoregon.edu
_publ_contact_author_fax         01(541)3464643
_publ_contact_author_name        'Dr Timothy J. R. Weakley'
_publ_contact_author_phone       01(541)3464620
_publ_section_title
;
 Oxovanadium(IV) and -(V) Complexes of Dithiocarbazate-Based Tridentate
 Schiff Base Ligands: Syntheses, Structure, and Photochemical Reactivity
 of Compounds Involving Imidazole Derivatives as Coligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1508
_journal_page_last               1517
_journal_paper_doi               10.1021/ic020438v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C17 H19 Br N6 O2 S2 V '
_chemical_formula_structural     'V O (C9 H7 Br N2 O S2)(C4 H6 N2)2'
_chemical_formula_sum            'C17 H19 Br N6 O2 S2 V'
_chemical_formula_weight         534.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1958(28)
_cell_length_b                   20.970(7)
_cell_length_c                   12.1575(27)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.3
_cell_volume                     2181.1(11)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Nonius CAD-4 serial diffractometer'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.04349
_diffrn_orient_matrix_UB_12      0.04396
_diffrn_orient_matrix_UB_13      -0.00329
_diffrn_orient_matrix_UB_21      0.10658
_diffrn_orient_matrix_UB_22      0.01835
_diffrn_orient_matrix_UB_23      0.01773
_diffrn_orient_matrix_UB_31      -0.02023
_diffrn_orient_matrix_UB_32      0.00207
_diffrn_orient_matrix_UB_33      -0.08655
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4215
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North,Phillips & Matthews (1968)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.83
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_goodness_of_fit_ref   1.58
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.020I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.094
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                2493
_reflns_number_total             3725
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            ic020438v_3.cif
_cod_data_source_block           MC26_1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2181.1(10)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C17 H19 Br N6 O2 S2 V '
_cod_database_code               4313221