A binuclear vanadium oxyfluoride: di-μ-oxido-bis[fluoridooxido(1,10-phenanthroline)vanadium(V)]
DeBurgomaster, Paul; Zubieta, Jon; Acta Crystallographica Section E 66 (2010) m1303–; doi:10.1107/S1600536810037232

data_2227788
_publ_section_title
;
 A binuclear vanadium oxyfluoride:
 di-\m-oxido-bis[fluoridooxido(1,10-phenanthroline)vanadium(V)]
;
_journal_coeditor_code           LH5133
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1303
_journal_paper_doi               10.1107/S1600536810037232
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[V2 F2 O4 (C12 H8 N2)2]'
_chemical_formula_moiety         'C24 H16 F2 N4 O4 V2'
_chemical_formula_sum            'C24 H16 F2 N4 O4 V2'
_chemical_formula_weight         564.29
_chemical_name_systematic
;
di-\m-oxido-bis[fluoridooxido(1,10-phenanthroline)vanadium(V)]
;
_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                113.741(3)
_cell_angle_beta                 102.834(2)
_cell_angle_gamma                97.848(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8320(9)
_cell_length_b                   8.4937(10)
_cell_length_c                   9.2007(11)
_cell_measurement_reflns_used    3266
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.44
_cell_volume                     528.46(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5297
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      1.77(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             284.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0297P)^2^+0.6080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                2502
_reflns_number_total             2550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5133.cif
_cod_data_source_block           I
_cod_database_code               2227788
_cod_database_fobs_code          2227788