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_4305586
_publ_section_title
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Solid State and Aqueous Solution Characterization of Rectangular
Tetranuclear VIV/V-p-Semiquinonate/Hydroquinonate Complexes Exhibiting a
Proton Induced Electron Transfer
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_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            'C34 H70 N6 Na4 O41.26 V4'
_chemical_formula_weight         1518.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2bc'
_symmetry_space_group_name_H-M   'P n a a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2880(4)
_cell_length_b                   19.1695(6)
_cell_length_c                   25.6802(9)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2053
_cell_measurement_theta_min      3.1762
_cell_volume                     6049.1(3)
_computing_cell_refinement
;
'Wed Jun 07 19:23:00 2006'
;
_computing_data_collection
;
'Wed Jun 07 19:23:00 2006'
;
_computing_data_reduction
;
'Wed Jun 07 19:23:00 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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            87592
_diffrn_reflns_theta_full        31.40
_diffrn_reflns_theta_max         31.40
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.89064
_exptl_absorpt_correction_T_min  0.69622
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Wed Jun 07 19:23:00 2006'
;
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.22363
_exptl_crystal_size_mid          0.12714
_exptl_crystal_size_min          0.01584
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.802
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+4.9200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                6841
_reflns_number_total             9514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800569t-file002_6.cif
_cod_data_source_block           vbiqnh4
_cod_depositor_comments
;

2024-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C17 H35 N3 Na2 O20.63 V2'
_cod_original_formula_weight         759.34
_cod_original_formula_units_Z            8
_cod_database_code               4305586