#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:01:11 +0100 (jue 24 de mar de 2016) $
#$Revision: 179551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4502038
loop_
_publ_author_name
'Chamberlain, Julia M.'
'Albrecht, Thomas A.'
'Lesage, Julien'
'Sauvage, Frédéric'
'Stern, Charlotte L.'
'Poeppelmeier, Kenneth R.'
_publ_section_title
;
 Crystal Growth of Ag3MOxF6−x(M= V,x= 2;M= Mo,x= 3)
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4868
_journal_paper_doi               10.1021/cg100890e
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'Ag3 F3 Mo O3'
_chemical_formula_weight         524.55
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.446(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.850(6)
_cell_length_b                   5.886(6)
_cell_length_c                   8.295(8)
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.46
_cell_volume                     285.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2183
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    12.277
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.4803
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    6.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.137
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.460
_refine_ls_extinction_coef       0.079(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0297
_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/[σ²(Fo²)+(0.0536P)²+0.0875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                555
_reflns_number_total             585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100890e_si_003.cif
_cod_data_source_block           s53vm_0m
_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.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4502038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ag1 Ag -0.00996(6) 0.45704(10) 0.25339(3) 0.0196(3) Uani 1 1 d .
Ag2 Ag 0.0000 0.0000 0.5000 0.0165(3) Uani 1 2 d S
Mo1 Mo 0.0008(3) 0.04174(16) 0.01404(18) 0.0106(3) Uani 0.50 1 d P
O1 O 0.1074(4) 0.0406(5) 0.2176(3) 0.0227(7) Uani 0.50 1 d P
O2 O -0.2672(4) 0.1708(5) 0.0524(3) 0.0284(7) Uani 0.50 1 d P
O3 O 0.1516(4) 0.2738(5) -0.0579(3) 0.0293(7) Uani 0.50 1 d P
F1 F 0.1074(4) 0.0406(5) 0.2176(3) 0.0227(7) Uani 0.50 1 d P
F2 F -0.2672(4) 0.1708(5) 0.0524(3) 0.0284(7) Uani 0.50 1 d P
F3 F 0.1516(4) 0.2738(5) -0.0579(3) 0.0293(7) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0710
0.00 1.00 -1.00 0.0710
-1.00 0.00 1.00 0.0670
1.00 0.00 -1.00 0.0670
-1.00 1.00 0.00 0.0710
1.00 -1.00 0.00 0.0710
1.00 0.00 1.00 0.0220
-1.00 0.00 -1.00 0.0220
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
F3 Ag1 F1 105.24(9) 3_565 2
O3 Ag1 F1 105.24(9) 3_565 2
F3 Ag1 O1 105.24(9) 3_565 2
O3 Ag1 O1 105.24(9) 3_565 2
F3 Ag1 F2 85.55(12) 3_565 2_455
O3 Ag1 F2 85.55(12) 3_565 2_455
F1 Ag1 F2 110.85(9) 2 2_455
O1 Ag1 F2 110.85(9) 2 2_455
F3 Ag1 O2 85.55(12) 3_565 2_455
O3 Ag1 O2 85.55(12) 3_565 2_455
F1 Ag1 O2 110.85(9) 2 2_455
O1 Ag1 O2 110.85(9) 2 2_455
F3 Ag1 O1 129.93(9) 3_565 .
O3 Ag1 O1 129.93(9) 3_565 .
F1 Ag1 O1 86.82(7) 2 .
O1 Ag1 O1 86.82(7) 2 .
F2 Ag1 O1 135.81(9) 2_455 .
O2 Ag1 O1 135.81(9) 2_455 .
F2 Ag2 F2 180.00(17) 2_445 4_666
O2 Ag2 F2 180.00(17) 2_445 4_666
F2 Ag2 O2 180.00(17) 2_445 4_666
O2 Ag2 O2 180.00(17) 2_445 4_666
F2 Ag2 O1 93.16(9) 2_445 .
O2 Ag2 O1 93.16(9) 2_445 .
F2 Ag2 O1 86.84(9) 4_666 .
O2 Ag2 O1 86.84(9) 4_666 .
F2 Ag2 O1 86.84(9) 2_445 3_556
O2 Ag2 O1 86.84(9) 2_445 3_556
F2 Ag2 O1 93.16(9) 4_666 3_556
O2 Ag2 O1 93.16(9) 4_666 3_556
O1 Ag2 O1 180.0 . 3_556
F2 Ag2 F1 86.84(9) 2_445 3_556
O2 Ag2 F1 86.84(9) 2_445 3_556
F2 Ag2 F1 93.16(9) 4_666 3_556
O2 Ag2 F1 93.16(9) 4_666 3_556
O1 Ag2 F1 180.0 . 3_556
F2 Ag2 F3 86.23(11) 2_445 4_566
O2 Ag2 F3 86.23(11) 2_445 4_566
F2 Ag2 F3 93.77(11) 4_666 4_566
O2 Ag2 F3 93.77(11) 4_666 4_566
O1 Ag2 F3 88.79(9) . 4_566
O1 Ag2 F3 91.21(9) 3_556 4_566
F1 Ag2 F3 91.21(9) 3_556 4_566
F2 Ag2 O3 86.23(11) 2_445 4_566
O2 Ag2 O3 86.23(11) 2_445 4_566
F2 Ag2 O3 93.77(11) 4_666 4_566
O2 Ag2 O3 93.77(11) 4_666 4_566
O1 Ag2 O3 88.79(9) . 4_566
O1 Ag2 O3 91.21(9) 3_556 4_566
F1 Ag2 O3 91.21(9) 3_556 4_566
F2 Ag2 O3 93.77(11) 2_445 2_545
O2 Ag2 O3 93.77(11) 2_445 2_545
F2 Ag2 O3 86.23(11) 4_666 2_545
O2 Ag2 O3 86.23(11) 4_666 2_545
O1 Ag2 O3 91.21(9) . 2_545
O1 Ag2 O3 88.79(9) 3_556 2_545
F1 Ag2 O3 88.79(9) 3_556 2_545
F3 Ag2 O3 180.0 4_566 2_545
O3 Ag2 O3 180.0 4_566 2_545
F2 Ag2 F3 93.77(11) 2_445 2_545
O2 Ag2 F3 93.77(11) 2_445 2_545
F2 Ag2 F3 86.23(11) 4_666 2_545
O2 Ag2 F3 86.23(11) 4_666 2_545
O1 Ag2 F3 91.21(9) . 2_545
O1 Ag2 F3 88.79(9) 3_556 2_545
F1 Ag2 F3 88.79(9) 3_556 2_545
F3 Ag2 F3 180.0 4_566 2_545
O3 Ag2 F3 180.0 4_566 2_545
O3 Ag2 F3 0.00(16) 2_545 2_545
O3 Mo1 O2 100.19(15) . .
O3 Mo1 O1 98.79(14) . .
O2 Mo1 O1 97.71(14) . .
O3 Mo1 F1 91.01(14) . 3
O2 Mo1 F1 90.14(14) . 3
O1 Mo1 F1 166.13(7) . 3
O3 Mo1 O1 91.01(14) . 3
O2 Mo1 O1 90.14(14) . 3
O1 Mo1 O1 166.13(7) . 3
F1 Mo1 O1 0.00(5) 3 3
O3 Mo1 F2 89.92(15) . 3
O2 Mo1 F2 166.49(7) . 3
O1 Mo1 F2 89.50(14) . 3
F1 Mo1 F2 80.66(12) 3 3
O1 Mo1 F2 80.66(12) 3 3
O3 Mo1 O2 89.92(15) . 3
O2 Mo1 O2 166.49(7) . 3
O1 Mo1 O2 89.50(14) . 3
F1 Mo1 O2 80.66(12) 3 3
O1 Mo1 O2 80.66(12) 3 3
F2 Mo1 O2 0.00(15) 3 3
O3 Mo1 F3 167.69(8) . 3
O2 Mo1 F3 88.33(14) . 3
O1 Mo1 F3 88.76(13) . 3
F1 Mo1 F3 80.01(11) 3 3
O1 Mo1 F3 80.01(11) 3 3
F2 Mo1 F3 80.38(13) 3 3
O2 Mo1 F3 80.38(13) 3 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 F3 2.409(3) 3_565
Ag1 O3 2.409(3) 3_565
Ag1 F1 2.416(3) 2
Ag1 O1 2.416(3) 2
Ag1 F2 2.431(3) 2_455
Ag1 O2 2.431(3) 2_455
Ag1 O1 2.564(4) .
Ag2 F2 2.406(3) 2_445
Ag2 O2 2.406(3) 2_445
Ag2 F2 2.406(3) 4_666
Ag2 O2 2.406(3) 4_666
Ag2 O1 2.441(3) .
Ag2 O1 2.441(3) 3_556
Ag2 F1 2.441(3) 3_556
Ag2 F3 2.478(3) 4_566
Ag2 O3 2.478(3) 4_566
Ag2 O3 2.478(3) 2_545
Ag2 F3 2.478(3) 2_545
Mo1 Mo1 0.5439(15) 3
Mo1 O3 1.734(3) .
Mo1 O2 1.773(3) .
Mo1 O1 1.795(3) .
Mo1 F1 2.076(3) 3
Mo1 F2 2.076(3) 3
Mo1 F3 2.093(3) 3
