Vanadium-Induced Nucleophilic IPSO Substitutions in a Coordinated Tetrachlorosemiquinone Ring: Formation of the Chloranilate Anion as a Bridging Ligand
Pabitra Baran Chatterjee; Kisholoy Bhattacharya; Nabanita Kundu; Ki-Young Choi; Rodolphe Clérac; Muktimoy Chaudhury; Inorganic Chemistry 48 (2009) 804–806; doi:10.1021/ic801985g

data_4301355
_publ_section_title
;
Vanadium-Induced Nucleophilic IPSO Substitutions in a Coordinated
Tetrachlorosemiquinone Ring: Formation of the Chloranilate Anion as a
Bridging Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              804
_journal_page_last               806
_journal_paper_doi               10.1021/ic801985g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C26 H16 Cl4 N4 O6 V2'
_chemical_formula_weight         724.11
_chemical_name_systematic
;
 ?
;
_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                98.602(6)
_cell_angle_beta                 95.049(6)
_cell_angle_gamma                105.828(6)
_cell_formula_units_Z            1
_cell_length_a                   6.873(2)
_cell_length_b                   8.512(3)
_cell_length_c                   13.076(4)
_cell_measurement_reflns_used    2438
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      27.3815
_cell_measurement_theta_min      2.529
_cell_volume                     721.0(4)
_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 (Sheldric, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldric, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9818
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        -0.0002
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.9633
_exptl_absorpt_correction_T_min  0.8511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0648P)^2^+0.2566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                2463
_reflns_number_total             3620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801985g_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        720.9(4)
_cod_database_code               4301355