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_4317854
_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            'C51 H48 F9 N14 O15 S3 V2'
_chemical_formula_weight         1466.09
_chemical_name_systematic
;
    ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 109.274(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.505(2)
_cell_length_b                   21.376(4)
_cell_length_c                   13.547(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3144.9(10)
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.1140
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7760
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.498
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1494
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.2192
_refine_ls_R_factor_obs          0.0942
_refine_ls_shift/esd_max         -0.534
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1278P)^2^+4.7640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3172
_refine_ls_wR_factor_obs         0.2245
_reflns_number_observed          3000
_reflns_number_total             7406
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010945x_2.cif
_cod_data_source_block           '[(H3ntb)VIVO(m-O)VVO(H3ntb)](CF3SO3)3.2H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1278P)^2^+4.7640P] 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^)+(0.1278P)^2^+4.7640P] 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        3145.1(10)
_cod_database_code               4317854