Coordination Asymmetry in Divanadium(V) Compounds Containing a V2O3 Core: Synthesis, Characterization, and Redox Properties
Pabitra Baran Chatterjee; Subhajit Bhattacharya; Anandalok Audhya; Ki-Young Choi; Akira Endo; Muktimoy Chaudhury; Inorganic Chemistry 47 (2008) 4891–4902; doi:10.1021/ic800208w

data_4305030
_publ_section_title
;
Coordination Asymmetry in Divanadium(V) Compounds Containing a V2O3 Core:
Synthesis, Characterization, and Redox Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4891
_journal_page_last               4902
_journal_paper_doi               10.1021/ic800208w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C25 H20 Br N3 O8 V2'
_chemical_formula_weight         672.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.5640(10)
_cell_angle_beta                 106.7520(10)
_cell_angle_gamma                96.4370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1977(4)
_cell_length_b                   10.7622(5)
_cell_length_c                   12.2746(5)
_cell_measurement_reflns_used    6287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.103
_cell_measurement_theta_min      2.2915
_cell_volume                     1258.37(9)
_computing_cell_refinement       'SMART (Brucker, 1999)'
_computing_data_collection       'SMART (Brucker, 1999)'
_computing_data_reduction        'SAINT-plus (bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for windows(Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD dffractometer'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17469
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.7765
_exptl_absorpt_correction_T_min  0.7446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.4277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                4940
_reflns_number_total             6250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800208w-file004_1.cif
_cod_data_source_block           MC2
_cod_database_code               4305030