Structural, Optical, and Transport Properties of α- and β-Ag3VO4
Cloet, V.; Raw, A.; Poeppelmeier, K. R.; Trimarchi, G.; Peng, H.; Im, J.; Freeman, A.J.; Perry, N. H.; Mason, T. O.; Zakutayev, A.; Ndione, P. F.; Ginley, D. S.; Perkins, J. D.; Chemistry of Materials 24 (2012) 3346–; doi:10.1021/cm301119c

data_4001677
_publ_section_title
;
 Structural, Optical, and Transport Properties of \a- and \b-Ag3VO4
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3346
_journal_paper_doi               10.1021/cm301119c
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety         'Ag3 V O4'
_chemical_formula_sum            'Ag3 O4 V'
_chemical_formula_weight         438.55
_chemical_name_common            'Trisilver Vanadate, Alpha'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.688(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1767(7)
_cell_length_b                   4.9787(4)
_cell_length_c                   10.2149(7)
_cell_measurement_reflns_used    2065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      4.44
_cell_volume                     466.40(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART APEX CCD (Bruker 2003, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2009)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2460
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         4.44
_exptl_absorpt_coefficient_mu    14.245
_exptl_absorpt_correction_T_max  0.4819
_exptl_absorpt_correction_T_min  0.4270
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square block'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       0.0038(3)
_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   1.260
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0151
_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 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0312P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                509
_reflns_number_total             515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm301119c_si_001.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4001677