#\#CIF_1.1
# CIF produced by WinGX routine CIF_UPDATE
# Created on 2013-08-28 at 12:47:19
# Using CIFtbx version 2.6.2 16 Jun 1998
# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\cifdoc.dat
# CIF files read : shelxl c4 _AgVOF4_new_xl
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
data_global
#------------------ AUDIT DETAILS -------------------------------------------#
_audit_creation_date 2013-08-28
_audit_creation_method 'WinGX routine CIF_UPDATE'
_audit_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.3
_audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record ?
#------------------ SUBMISSION DETAILS --------------------------------------#
# Name and address of author for correspondence
_publ_contact_author_name 'Goreshnik, Evgeny'
_publ_contact_author_address
;
Department of Inorganic Chemistry and Technology
Jozef Stefan Institute
Jamova 39 1000 Ljubljana
SLOVENIA
;
_publ_contact_author_email evgeny.goreshnik@ijs.si
_publ_contact_author_fax '386(1)4773645'
_publ_contact_author_phone '386(1)4773155'
_publ_requested_journal 'Acta Crystallographica C'
_publ_requested_coeditor_name ?
_publ_contact_letter # Include date of submission
;
Date of submission ?
Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
_publ_requested_category ?
#------------------ PROCESSING SUMMARY (JOURNAL OFFICE ONLY) ----------------#
_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_coeditor_notes ?
_journal_techeditor_code ?
_journal_techeditor_notes ?
_journal_coden_ASTM ?
_journal_name_full ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?
#------------------ TITLE AND AUTHOR LIST------------------------------------#
_publ_section_title
;
?
;
_publ_section_title_footnote
;
?
;
loop_
_publ_author_name
_publ_author_address
'Mazej, Zoran'
;
Department of Inorganic Chemistry and Technology
Jozef Stefan Institute
Jamova 39 1000 Ljubljana
SLOVENIA
;
'Goreshnik, Evgeny'
;
Department of Inorganic Chemistry and Technology
Jozef Stefan Institute
Jamova 39 1000 Ljubljana
SLOVENIA
;
#------------------ TEXT ----------------------------------------------------#
_publ_section_synopsis
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# Insert blank lines between paragraphs
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;
_publ_section_abstract
;
# Insert blank lines between paragraphs
?
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_publ_section_comment
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# Insert blank lines between paragraphs
?
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_publ_section_exptl_prep
;
?
;
_publ_section_exptl_refinement
;
?
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# Insert blank lines between references
_publ_section_references
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Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004).
J. Appl. Cryst. 37, 335--338.
Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993). J.
Appl. Cryst. 26, 343--350.
Blessing, R. H. (1995). Acta Cryst. A51, 33--38.
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837--838.
Molecular Structure Corporation. (1997--1999). TEXSAN for Windows.
Single Crystal Structure Analysis Software. Version 1.06. MSC, 9009 New Trails
Drive, The Woodlands, TX 77381, USA.
Pennington, W. T. (reviewer) (1999). J. Appl. Cryst. 32,
1028--1029.
Rigaku Corporation. (1999). CrystalClear.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_publ_section_figure_captions
;
Figure 1. View of (I) (50% probability displacement ellipsoids)
;
_publ_section_acknowledgements
;
?
;
_publ_section_table_legends
;
Table 1. Fractional atomic coordinates and equivalent
isotropic displacement parameters (\%A^2^)
Table 2. Selected geometric parameters (\%A ,\% )
;
#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#
data_shelxl
_audit_creation_date 2013-08-28T12:47:19-00:00
_audit_creation_method 'WinGX routine CIF_UPDATE'
#------------------ CHEMICAL INFORMATION ------------------------------------#
_chemical_formula_moiety 'Ag F4 O V'
_chemical_formula_sum 'Ag F4 O V'
_chemical_formula_weight 250.81
#------------------ UNIT CELL INFORMATION -----------------------------------#
_symmetry_cell_setting 'monoclinic'
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 5.5452(4)
_cell_length_b 5.0071(3)
_cell_length_c 13.6511(11)
_cell_angle_alpha 90
_cell_angle_beta 100.543(3)
_cell_angle_gamma 90
_cell_volume 372.63(5)
_cell_formula_units_Z 4
_cell_measurement_temperature 200
_cell_measurement_reflns_used 1100
_cell_measurement_theta_min 3.0356
_cell_measurement_theta_max 28.8907
#------------------ CRYSTAL INFORMATION -------------------------------------#
_exptl_crystal_description Chunk
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.04
_exptl_crystal_density_diffrn 4.469
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 456
_exptl_absorpt_coefficient_mu 7.725
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.678
_exptl_absorpt_correction_T_max 0.755
_exptl_absorpt_process_details 'Blessing R.H., 1995'
#------------------ DATA COLLECTION INFORMATION -----------------------------#
_diffrn_ambient_temperature 200
_diffrn_radiation_wavelength 0.71069
_diffrn_radiation_type MoK\a
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method dtprofit.ref
_diffrn_reflns_number 2140
_diffrn_reflns_av_R_equivalents 0.03
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_theta_min 3.04
_diffrn_reflns_theta_max 28.89
_diffrn_reflns_theta_full 25
_diffrn_measured_fraction_theta_max
0.827
_diffrn_measured_fraction_theta_full
0.962
_reflns_number_total 815
_reflns_number_gt 790
_reflns_threshold_expression I>2\s(I)
#------------------ COMPUTER PROGRAMS USED ----------------------------------#
_computing_data_collection
'CrystalClear (Rigaku Corporation, 1999)'
_computing_cell_refinement
'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction
'CrystalClear (Rigaku Corporation, 1999)'
_computing_structure_solution
;
SIR92 (Altomare et al., 1993), TeXsan (Molecular Structure Corporation,
1997--1999).
;
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, K. & Berndt, M., 1999)
;
_computing_publication_material
;
WinGX 1.70 (Farrugia, L. J., 1999), enCIFer v.1.3 (Allen et al., 2004)
;
#------------------ REFINEMENT INFORMATION ----------------------------------#
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.5369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_extinction_method SHELXL
_refine_ls_extinction_expression
Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef 0.114(4)
_refine_ls_number_reflns 815
_refine_ls_number_parameters 65
_refine_ls_number_restraints 0
_refine_ls_R_factor_gt 0.0251
_refine_ls_wR_factor_ref 0.0645
_refine_ls_goodness_of_fit_ref 1.171
_refine_ls_restrained_S_all 1.171
_refine_ls_shift/su_max 0
_refine_diff_density_max 0.869
_refine_diff_density_min -1.313
_iucr_refine_instructions_details
;
TITL Template texray.inf
CELL 0.71069 5.5452 5.0071 13.6511 90.000 100.543 90.000
ZERR 4.00 0.0004 0.0003 0.0011 0.000 0.003 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC AG V F O
UNIT 4 4 16 4
MERG 2
FMAP 2
PLAN 20
ACTA 50.00
L.S. 12
WGHT 0.036100 0.536400
EXTI 0.113930
FVAR 1.09897
AG1 1 0.320800 0.470033 0.111676 11.00000 0.02374 0.02517 =
0.01838 -0.00698 0.00416 -0.00644
V1 2 0.836488 0.933959 0.143168 11.00000 0.01401 0.01242 =
0.01262 -0.00096 -0.00082 -0.00209
F1 3 1.128439 1.016739 0.111707 11.00000 0.02051 0.02615 =
0.02059 0.00366 0.00695 -0.00268
F3 3 0.612650 0.769661 0.205180 11.00000 0.01873 0.02297 =
0.02366 0.00217 0.00177 -0.00338
F2 3 0.816994 0.648184 0.059965 11.00000 0.04466 0.01798 =
0.01645 -0.00413 -0.00073 -0.00246
F4 3 0.914173 1.139129 0.257976 11.00000 0.02000 0.02062 =
0.02036 -0.00919 0.00131 -0.00314
O1 4 0.662021 1.135067 0.075857 11.00000 0.02195 0.01969 =
0.02318 0.00233 -0.00337 0.00023
HKLF 4
REM Template texray.inf
REM R1 = 0.0251 for 790 Fo > 4sig(Fo) and 0.0259 for all 815 data
REM 65 parameters refined using 0 restraints
END
;
#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.32080(5) 0.47003(6) 0.11168(2) 0.02239(19) Uani 1 1 d . . .
V1 V 0.83649(10) 0.93396(11) 0.14317(4) 0.0134(2) Uani 1 1 d . . .
F1 F 1.1284(4) 1.0167(4) 0.11171(18) 0.0220(5) Uani 1 1 d . . .
F3 F 0.6127(4) 0.7697(4) 0.20518(16) 0.0221(5) Uani 1 1 d . . .
F2 F 0.8170(5) 0.6482(4) 0.05996(16) 0.0272(5) Uani 1 1 d . . .
F4 F 0.9142(4) 1.1391(4) 0.25798(16) 0.0206(4) Uani 1 1 d . . .
O1 O 0.6620(5) 1.1351(5) 0.0759(2) 0.0226(5) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0237(3) 0.0252(2) 0.0184(3) -0.00698(9) 0.00416(16) -0.00644(9)
V1 0.0140(3) 0.0124(3) 0.0126(4) -0.0010(2) -0.0008(2) -0.00209(19)
F1 0.0205(11) 0.0261(11) 0.0206(12) 0.0037(8) 0.0070(10) -0.0027(8)
F3 0.0187(9) 0.0230(10) 0.0237(11) 0.0022(8) 0.0018(9) -0.0034(8)
F2 0.0447(14) 0.0180(10) 0.0165(10) -0.0041(8) -0.0007(10) -0.0025(9)
F4 0.0200(10) 0.0206(10) 0.0204(10) -0.0092(8) 0.0013(9) -0.0031(8)
O1 0.0220(13) 0.0197(12) 0.0232(12) 0.0023(10) -0.0034(11) 0.0002(9)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 F3 2.397(2) . ?
Ag1 F2 2.402(2) 3_665 ?
Ag1 F1 2.508(2) 1_445 ?
Ag1 F4 2.536(2) 2_645 ?
Ag1 O1 2.640(3) 1_545 ?
Ag1 F3 2.656(2) 2_645 ?
Ag1 F2 2.894(2) 1_455 ?
Ag1 F1 2.938(2) 1_455 ?
Ag1 F2 3.094(2) . ?
Ag1 O1 3.250(3) 3_675 ?
V1 O1 1.571(3) . ?
V1 F1 1.798(2) . ?
V1 F2 1.818(2) . ?
V1 F3 1.822(2) . ?
V1 F4 1.857(2) . ?
V1 F4 2.287(2) 2_745 ?
F1 Ag1 2.508(2) 1_665 ?
F2 Ag1 2.402(2) 3_665 ?
F4 V1 2.287(2) 2_755 ?
F4 Ag1 2.536(2) 2_655 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 Ag1 F2 137.49(8) . 3_665 ?
F3 Ag1 F1 144.32(8) . 1_445 ?
F2 Ag1 F1 73.60(8) 3_665 1_445 ?
F3 Ag1 F4 78.51(7) . 2_645 ?
F2 Ag1 F4 130.86(8) 3_665 2_645 ?
F1 Ag1 F4 91.66(7) 1_445 2_645 ?
O1 V1 F1 101.39(12) . . ?
O1 V1 F2 100.32(13) . . ?
F1 V1 F2 89.16(11) . . ?
O1 V1 F3 99.33(12) . . ?
F1 V1 F3 159.25(11) . . ?
F2 V1 F3 88.12(10) . . ?
O1 V1 F4 99.32(12) . . ?
F1 V1 F4 89.66(10) . . ?
F2 V1 F4 160.16(10) . . ?
F3 V1 F4 86.00(10) . . ?
O1 V1 F4 179.20(11) . 2_745 ?
F1 V1 F4 79.41(9) . 2_745 ?
F2 V1 F4 79.69(9) . 2_745 ?
F3 V1 F4 79.87(9) . 2_745 ?
F4 V1 F4 80.63(4) . 2_745 ?
V1 F1 Ag1 127.62(11) . 1_665 ?
V1 F3 Ag1 119.10(10) . . ?
V1 F2 Ag1 140.85(12) . 3_665 ?
V1 F4 V1 151.26(11) . 2_755 ?
V1 F4 Ag1 109.74(9) . 2_655 ?
V1 F4 Ag1 97.72(8) 2_755 2_655 ?