Mononuclear and Mixed-Valence Binuclear Oxovanadium Complexes with Benzimidazole-Derived Chelating Agents
Shyamali Ghosh; Kausik K. Nanda; Anthony W. Addison; Raymond J. Butcher; Inorganic Chemistry 41 (2002) 2243–2249; doi:10.1021/ic010945x

data_4317853
_publ_section_title
;
 Mononuclear and Mixed-Valence Binuclear Oxovanadium Complexes with
 Benzimidazole-Derived Chelating Agents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2243
_journal_page_last               2249
_journal_paper_doi               10.1021/ic010945x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C21 H21 F6 N5 O11 S2 V'
_chemical_formula_weight         748.49
_chemical_name_systematic
;
    ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.271(3)
_cell_length_b                   12.9341(15)
_cell_length_c                   14.6252(15)
_cell_measurement_temperature    293(2)
_cell_volume                     5915.3(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2235
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.579
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             3032
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       0.00006(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_obs          0.0425
_refine_ls_shift/esd_max         0.308
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+2.1921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1128
_refine_ls_wR_factor_obs         0.1035
_reflns_number_observed          1862
_reflns_number_total             2235
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010945x_1.cif
_cod_data_source_block           '[VIVO(H2bzimpy)(H2O)2](CF3SO3)2.2H2O'
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+2.1921P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0648P)^2^+2.1921P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5915.4(11)
_cod_database_code               4317853