Coordination of BF4-to Oxovanadium(V) Complexes, Evidenced by the Redox Potential of Oxovanadium(IV/V) Couples in CH2Cl2
Kenichi Oyaizu; Eniya Listiani Dewi; Eishun Tsuchida; Inorganic Chemistry 42 (2003) 1070–1075; doi:10.1021/ic0205987

data_4313129
_publ_contact_author
;
Eishun Tsuchida
Advanced Research Institute for Science and Engineering, Waseda 
University, Tokyo 169-8555, JAPAN
;
_publ_contact_author_email       eishun@mn.waseda.ac.jp
_publ_contact_author_fax         +81-3-3205-4740
_publ_contact_author_phone       +81-3-5286-3120
_publ_section_title
;
 Coordination of BF4-to Oxovanadium(V) Complexes, Evidenced by the Redox
 Potential of Oxovanadium(IV/V) Couples in CH2Cl2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1070
_journal_page_last               1075
_journal_paper_doi               10.1021/ic0205987
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'Prepared from H2(salpn) and VOSO4'
_chemical_formula_analytical     'C21 H23 B F4 N3 O3 V '
_chemical_formula_moiety         'C21 H23 B F4 N3 O3 V '
_chemical_formula_structural     VO(salpn)
_chemical_formula_sum            'C21 H23 B F4 N3 O3 V'
_chemical_formula_weight         503.18
_chemical_name_common
;
[N,N'-2,2-dimethylpropylenebis(salicylideneaminnato)]oxovanadium(V) 
tetrafluoroborate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Fri Sep 27 115647 2002'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'Fri Sep 27 115647 2002'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.19(2)
_cell_length_b                   17.43(2)
_cell_length_c                   12.97(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      10.0
_cell_volume                     4564(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04338
_diffrn_orient_matrix_UB_12      0.00720
_diffrn_orient_matrix_UB_13      -0.03592
_diffrn_orient_matrix_UB_21      0.02300
_diffrn_orient_matrix_UB_22      -0.00243
_diffrn_orient_matrix_UB_23      -0.06821
_diffrn_orient_matrix_UB_31      -0.00648
_diffrn_orient_matrix_UB_32      -0.05686
_diffrn_orient_matrix_UB_33      -0.00164
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.67
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2064.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details None
_refine_ls_abs_structure_Flack   None
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   Undetermined
_refine_ls_goodness_of_fit_obs   1.700
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     279
_refine_ls_number_reflns         2080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          Undetermined
_refine_ls_R_factor_obs          0.0730
_refine_ls_shift/esd_max         0.0060
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         Undetermined
_refine_ls_wR_factor_obs         0.0880
_reflns_number_observed          2080
_reflns_number_total             6163
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic0205987_2.cif
_cod_data_source_block           '[VO(salpn)NCCH3][BF4]'
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00090|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4564(14)
_cod_original_sg_symbol_Hall     undetermined
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C21 H23 B F4 N3 O3 V '
_cod_database_code               4313129