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_4301354
_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            'C16 H8 Cl5 N2 O3 V'
_chemical_formula_weight         504.43
_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                96.038(4)
_cell_angle_beta                 92.073(4)
_cell_angle_gamma                115.399(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1177(19)
_cell_length_b                   9.394(2)
_cell_length_c                   13.531(3)
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2435
_cell_measurement_theta_min      2.422
_cell_volume                     923.1(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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12143
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  1.0001
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0709
_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^)+(0.0573P)^2^+8.3938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2149
_reflns_number_gt                3395
_reflns_number_total             4565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801985g_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4301354