High-spin ground states via electron delocalization in mixed-valence imidazolate-bridged divanadium complexes.
Bechlars, Bettina; D'Alessandro, Deanna M; Jenkins, David M.; Iavarone, Anthony T.; Glover, Starla D.; Kubiak, Clifford P.; Long, Jeffrey R.; Nature chemistry 2 (2010) 362–368; doi:10.1038/nchem.585

data_1508023
_publ_section_title
;
 High-spin ground states via electron delocalization in mixed-valence
 imidazolate-bridged divanadium complexes.
;
_journal_issue                   5
_journal_name_full               'Nature chemistry'
_journal_page_first              362
_journal_page_last               368
_journal_paper_doi               10.1038/nchem.585
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety
'C67 H59 N12 V2, 4(F6 P), C4 H10 O, 5(H3 C2 N)'
_chemical_formula_sum            'C81 H84 F24 N17 O P4 V2'
_chemical_formula_weight         1993.41
_chemical_name_systematic
;
mu-5,6-dimethylbenzImidazolato-bis(2,6-bis[1,1-bis(2-pyridyl)ethyl]pyridine)divanadium(II/III) tetrakis(hexafluorophosphate)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4395(10)
_cell_length_b                   21.7426(10)
_cell_length_c                   17.4435(8)
_cell_measurement_reflns_used    26911
_cell_measurement_temperature    151(2)
_cell_volume                     8889.8(7)
_computing_cell_refinement       'Bruker SAINT v6.36'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v6.36'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      151(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-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  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            127901
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.29
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.9025
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.091(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         26911
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                23390
_reflns_number_total             26911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.585-s6.cif
_cod_data_source_block           15
_cod_depositor_comments
;
 Replacing the "?" symbol with the "-" symbol in the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_original_sg_symbol_Hall     'P 2c -22ac'
_cod_database_code               1508023