AgNa(VO2F2)2: A Trioxovanadium Fluoride with Unconventional Electrochemical Properties
Martin D. Donakowski; Arno Görne; John T. Vaughey; Kenneth R. Poeppelmeier; Journal of the American Chemical Society 135 (2013) 9898–9906; doi:10.1021/ja404189t

data_4120040
_publ_contact_author_name
;
;
_publ_section_title
;
 AgNa(VO2F2)2: A Trioxovanadium Fluoride with Unconventional
 Electrochemical Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9898
_journal_page_last               9906
_journal_paper_doi               10.1021/ja404189t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'Ag F4 O4 V2, Na'
_chemical_formula_sum            'Ag F4 Na O4 V2'
_chemical_formula_weight         372.74
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-03-07
_audit_creation_method
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  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.072(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3826(9)
_cell_length_b                   5.8079(5)
_cell_length_c                   4.9429(4)
_cell_measurement_reflns_used    4488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.577
_cell_measurement_theta_min      3.925
_cell_volume                     298.06(4)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
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_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4824
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.93
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.450
_exptl_absorpt_correction_T_max  0.7221
_exptl_absorpt_correction_T_min  0.2869
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Face-Indexed (Sheldrick)'
_exptl_crystal_density_diffrn    4.153
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0105(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.2493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                872
_reflns_number_total             877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404189t_si_002.cif
_cod_data_source_block           SSVOF
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4120040