Ferromagnetic Exchange Coupling of Vanadium(IV) dπ Spins across Pyrimidine Rings: Dinuclear Complexes of Oxovanadium(IV) Bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionate) Bridged by Pyrimidine Derivatives
Takayuki Ishida; Shin-ichi Mitsubori; Takashi Nogami; Naoya Takeda; Masayasu Ishikawa; Hiizu Iwamura; Inorganic Chemistry 40 (2001) 7059–7064; doi:10.1021/ic010730n

data_4320781
_publ_contact_author_address
;
   Department of Applied Physics and Chemistry, The University of
   Electro-Communications, Chofu, Tokyo 182-8585, Japan
;
_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-424-43-5501 '
_publ_contact_author_name        ' Takayuki Ishida'
_publ_contact_author_phone       ' +81-424-43-5490 '
_publ_section_title
;
 Ferromagnetic Exchange Coupling of Vanadium(IV) d\p Spins across
 Pyrimidine Rings: Dinuclear Complexes of Oxovanadium(IV)
 Bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionate) Bridged by Pyrimidine
 Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7059
_journal_page_last               7064
_journal_paper_doi               10.1021/ic010730n
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C24 H8 F24 N2 O10 V2 '
_chemical_formula_sum            'C24 H8 F24 N2 O10 V2'
_chemical_formula_weight         1042.18
_chemical_name_systematic
;
mu-pyrimidine-bis[bis(1,1,1,5,5,5-hexafluoropentane-2,4-
dionato)oxovanadium(IV))]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Thu May 24 15:40:57 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 109.104(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.092(2)
_cell_length_b                   6.9783(4)
_cell_length_c                   16.4940(9)
_cell_measurement_reflns_used    11105
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.5
_cell_volume                     3707.9(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9544
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.0058(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4218
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                2293
_reflns_number_total             4218
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic010730n_1.cif
_cod_data_source_block           PM[VO(hfac)2]2_
_cod_original_cell_volume        3707.8(4)
_cod_original_formula_sum        'C24 H8 F24 N2 O10 V2 '
_cod_database_code               4320781