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_1508022
_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_sum            'C78 H79.5 F18 N15.5 O P3 V2'
_chemical_formula_weight         1786.86
_chemical_name_systematic
;
mu-5,6-dimethylbenzimidazolato-bis(2,6-bis[1,1-bis(2-pyridyl)ethyl]pyridine)divanadium(II) tris(hexafluorophosphate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.114(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8924(14)
_cell_length_b                   38.601(4)
_cell_length_c                   15.8142(16)
_cell_measurement_reflns_used    16518
_cell_measurement_temperature    154(2)
_cell_measurement_theta_max      26.465
_cell_measurement_theta_min      2.198
_cell_volume                     8147.3(14)
_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      154(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w 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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46551
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.07
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.817501
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3668
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         16518
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+9.9166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                9693
_reflns_number_total             16518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.585-s5.cif
_cod_data_source_block           14
_cod_depositor_comments
;
 Replacing the "?" symbol with the "-" symbol in the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8147.4(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C78 H79.50 F18 N15.50 O P3 V2'
_cod_database_code               1508022