Solid State and Aqueous Solution Characterization of Rectangular Tetranuclear VIV/V-p-Semiquinonate/Hydroquinonate Complexes Exhibiting a Proton Induced Electron Transfer
Chryssoula Drouza; Anastasios D. Keramidas; Inorganic Chemistry 47 (2008) 7211–7224; doi:10.1021/ic800569t

data_4305584
_publ_section_title
;
Solid State and Aqueous Solution Characterization of Rectangular
Tetranuclear VIV/V-p-Semiquinonate/Hydroquinonate Complexes Exhibiting a
Proton Induced Electron Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7211
_journal_page_last               7224
_journal_paper_doi               10.1021/ic800569t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C41 H95 N19 O40.5 V4'
_chemical_formula_weight         1706.12
_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                94.517(3)
_cell_angle_beta                 101.466(3)
_cell_angle_gamma                107.133(3)
_cell_formula_units_Z            2
_cell_length_a                   14.0245(4)
_cell_length_b                   15.1826(5)
_cell_length_c                   19.6243(7)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0898
_cell_measurement_theta_min      2.9278
_cell_volume                     3871.2(2)
_computing_cell_refinement
;
'Mon Jun 05 19:37:04 2006'
;
_computing_data_collection
;
'Mon Jun 05 19:37:04 2006'
;
_computing_data_reduction
;
'Mon Jun 05 19:37:04 2006'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85717
_diffrn_reflns_theta_full        31.19
_diffrn_reflns_theta_max         31.19
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.94042
_exptl_absorpt_correction_T_min  0.86542
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Mon Jun 05 19:37:04 2006'
;
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.17313
_exptl_crystal_size_mid          0.10319
_exptl_crystal_size_min          0.05769
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         22650
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                14841
_reflns_number_total             22650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800569t-file002_4.cif
_cod_data_source_block           vbiqg50
_cod_original_formula_sum        'C41 H95 N19 O40.50 V4'
_cod_database_code               4305584