Highly-Oxidised, Sulfur-Rich, Mixed-Valence Vanadium(IV/V) Complexes
C. Young; David J. Evans; Michelle K. Taylor; Chemical Communications  (2006) –; doi:10.1039/b610036h

data_7101483
_publ_section_title
;
Highly-Oxidised, Sulfur-Rich, Mixed-Valence
Vanadium(IV/V) Complexes
;
_journal_issue                   40
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b610036h
_journal_year                    2006
_chemical_formula_moiety         C36H71N4S12V2,B0.40F1.60,CH2Cl2,0.6(BF4)
_chemical_formula_sum            'C37 H74 B Cl2 F4 N4 S12 V2'
_chemical_formula_weight         1219.31
_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                105.7420(10)
_cell_angle_beta                 95.2160(10)
_cell_angle_gamma                107.4620(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6884(8)
_cell_length_b                   16.6907(11)
_cell_length_c                   17.7774(11)
_cell_measurement_reflns_used    3098
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.21
_cell_volume                     3127.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19387
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.840928
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS: Area-Detector Absorption Correction'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         13518
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0729
_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^)+(0.1041P)^2^+3.3496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                8735
_reflns_number_total             13518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610036h.txt
_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 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7101483