The dimeric [V2O2F8]4− anion: Structural characterization of a magnetic basic-building-unit
Lu, Hongcheng; Gautier, Romain; Li, Zuo-Xi; Jie, Wanqi; Liu, Zhengtang; Poeppelmeier, Kenneth R.; Journal of Solid State Chemistry 200 (2013) 105–109; doi:10.1016/j.jssc.2013.01.021

data_1562703
_publ_section_title
;
 The dimeric [V2O2F8]4&#x2212; anion: Structural characterization of a
 magnetic basic-building-unit
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              105
_journal_page_last               109
_journal_paper_doi               10.1016/j.jssc.2013.01.021
_journal_volume                  200
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H11 N3, 0.5(F8 O2 V2)'
_chemical_formula_sum            'C10 H11 F4 N3 O V'
_chemical_formula_weight         316.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                116.5011(19)
_cell_angle_beta                 92.729(2)
_cell_angle_gamma                90.778(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8414(4)
_cell_length_b                   9.4440(5)
_cell_length_c                   10.4203(5)
_cell_measurement_reflns_used    8658
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.2455
_cell_measurement_theta_min      2.4252
_cell_measurement_wavelength     0.71073
_cell_volume                     601.38(6)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.133749
_diffrn_orient_matrix_UB_12      0.43881E-1
_diffrn_orient_matrix_UB_13      0.160197E-1
_diffrn_orient_matrix_UB_21      0.59631E-1
_diffrn_orient_matrix_UB_22      0.109862
_diffrn_orient_matrix_UB_23      0.497351E-1
_diffrn_orient_matrix_UB_31      -0.128397E-2
_diffrn_orient_matrix_UB_32      0.506809E-2
_diffrn_orient_matrix_UB_33      -0.938638E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17201
_diffrn_reflns_theta_full        33.26
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.5565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                4213
_reflns_number_total             4626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-200-105.cif
_cod_data_source_block           hl4_10_0m
_cod_original_cell_volume        601.37(6)
_cod_database_code               1562703