Ag4V2O6F2: An Electrochemically Active and High Silver Density Phase
Erin M. Sorensen; Heather K. Izumi; John T. Vaughey; Charlotte L. Stern; Kenneth R. Poeppelmeier; Journal of the American Chemical Society 127 (2005) 6347–6352; doi:10.1021/ja050150f

data_4111653
_publ_section_title
;
 Ag4V2O6F2: An Electrochemically Active and High Silver Density Phase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6347
_journal_page_last               6352
_journal_paper_doi               10.1021/ja050150f
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'Ag4 F2 O6 V2'
_chemical_formula_weight         667.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.314(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5937(6)
_cell_length_b                   10.5483(11)
_cell_length_c                   12.4593(13)
_cell_measurement_reflns_used    4004
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      3.27
_cell_volume                     735.14(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6909
_diffrn_reflns_theta_full        28.92
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    12.916
_exptl_absorpt_correction_T_max  0.7431
_exptl_absorpt_correction_T_min  0.3108
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.030
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.0860
_exptl_crystal_size_mid          0.0150
_exptl_crystal_size_min          0.0120
_refine_diff_density_max         2.008
_refine_diff_density_min         -2.107
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.00057(10)
_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   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0204P)^2^+16.6412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1613
_reflns_number_total             1799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja050150fsi20050309_042210.cif
_cod_data_source_block           s64n1m
_cod_database_code               4111653