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_4313219
_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_structural
'(V O (C9 H7 Br N2 O S2)(C7 H6 N2))(C2 H3 N)0.5'
_chemical_formula_sum            'C17 H14.5 Br N4.5 O2 S2 V'
_chemical_formula_weight         508.80
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.456(1)
_cell_length_b                   31.731(2)
_cell_length_c                   8.331(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      13.2
_cell_volume                     4085.8(6)
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Nonius CAD-4 serial diffractometer'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.05978
_diffrn_orient_matrix_UB_12      -0.01035
_diffrn_orient_matrix_UB_13      -0.02355
_diffrn_orient_matrix_UB_21      0.02110
_diffrn_orient_matrix_UB_22      0.02976
_diffrn_orient_matrix_UB_23      -0.00534
_diffrn_orient_matrix_UB_31      0.01293
_diffrn_orient_matrix_UB_32      -0.00072
_diffrn_orient_matrix_UB_33      0.11758
_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  0.00000
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4050
_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    2.67
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North,Phillips & Matthews (1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032.00
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.03
_refine_diff_density_min         -1.14
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     469
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.102
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.0090
_refine_ls_shift/su_mean         0.0020
_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         0.105
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                2458
_reflns_number_total             4050
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            ic020438v_1.cif
_cod_data_source_block           MC32_1a
_cod_depositor_comments
;
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        4085.9(5)
_cod_original_sg_symbol_H-M      'P 21 21 2 '
_cod_original_formula_sum        'C17 H14.5 Br N4.5 O2 S2 V '
_cod_database_code               4313219