#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/31/8103184.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_8103184
loop_
_publ_author_name
'Volker Dietrich'
'Dragan Pitzschke'
'Martin Jansen'
_publ_section_title
;
 Crystal structure of silver thallium phosphate, Ag3Tl2(PO4)3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              7
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'Ag3 O12 P3 Tl2'
_chemical_formula_weight         1017.26
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.138(3)
_cell_length_b                   13.111(3)
_cell_length_c                   6.7254(13)
_cell_measurement_reflns_used    4426
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      2.7
_cell_volume                     1053.2(5)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SMART32 (Bruker AXS)'
_computing_molecular_graphics    'Diamond  [6]'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 [5]'
_computing_structure_solution    'SHELXS-97 [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART APEX I, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4426
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_diffrn_source_type              Siemens
_exptl_absorpt_coefficient_mu    36.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2008/1, University of Göttingen. Germany. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.216
_refine_diff_density_min         -4.889
_refine_diff_density_rms         0.586
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0449
_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)+(0.1392P)²+119.4888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                924
_reflns_number_total             930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710052.cff
_cod_data_source_block           dit1
_cod_original_cell_volume        1053.2(4)
_cod_original_sg_symbol_Hall     'C 1 2/c 1'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8103184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.5000 0.2242(2) 1.2500 0.0356(7) Uani 1 2 d S
Ag2 Ag 0.5000 0.0000 1.0000 0.0344(7) Uani 1 2 d S
Ag3 Ag 0.5000 0.5112(3) 0.7500 0.0549(9) Uani 1 2 d S
Tl1 Tl 0.23879(5) 0.15586(5) 0.66989(11) 0.0172(4) Uani 1 1 d .
P1 P 0.5000 0.2379(5) 0.7500 0.0163(14) Uani 1 2 d S
O1 O 0.4179(12) 0.1659(10) 0.796(2) 0.024(3) Uani 1 1 d .
O2 O 0.6329(11) 0.0793(11) 1.326(2) 0.026(3) Uani 1 1 d .
O3 O 0.4442(11) 0.3059(10) 0.548(2) 0.020(3) Uani 1 1 d .
P2 P 0.7506(4) 0.1021(4) 1.3524(7) 0.0158(10) Uani 1 1 d .
O4 O 0.1800(12) 0.1594(9) 0.932(2) 0.019(3) Uani 1 1 d .
O5 O 0.1859(11) -0.0031(10) 0.650(2) 0.021(3) Uani 1 1 d .
O6 O 0.7499(12) 0.1699(11) 1.162(2) 0.021(3) Uani 1 1 d .
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'
P P 0.1023 0.0942 '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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Ag1 O2 80.3(6) 2_657 .
O2 Ag2 O2 180.000(1) . 5_657
O2 Ag2 O1 83.9(5) . 5_657
O2 Ag2 O1 96.1(5) 5_657 5_657
O2 Ag2 O1 96.1(5) . .
O2 Ag2 O1 83.9(5) 5_657 .
O1 Ag2 O1 180.000(1) 5_657 .
O2 Ag2 Ag2 52.4(3) . 2_657
O2 Ag2 Ag2 127.6(3) 5_657 2_657
O1 Ag2 Ag2 68.8(4) 5_657 2_657
O1 Ag2 Ag2 111.2(3) . 2_657
O2 Ag2 Ag2 127.6(3) . 2_656
O2 Ag2 Ag2 52.4(3) 5_657 2_656
O1 Ag2 Ag2 111.2(4) 5_657 2_656
O1 Ag2 Ag2 68.8(3) . 2_656
Ag2 Ag2 Ag2 180.0 2_657 2_656
Ag3 Ag3 Ag3 170.0(3) 5_666 5_667
O1 Tl1 O5 110.6(5) . .
O1 Tl1 O4 112.1(6) . .
O5 Tl1 O4 81.9(5) . .
O1 Tl1 O3 157.6(5) . 7_556
O5 Tl1 O3 87.0(5) . 7_556
O4 Tl1 O3 83.3(5) . 7_556
O1 Tl1 O6 83.0(5) . 8_455
O5 Tl1 O6 166.4(5) . 8_455
O4 Tl1 O6 92.5(5) . 8_455
O3 Tl1 O6 80.1(5) 7_556 8_455
O1 Tl1 O6 82.8(5) . 2_656
O5 Tl1 O6 99.4(5) . 2_656
O4 Tl1 O6 163.7(5) . 2_656
O3 Tl1 O6 80.5(5) 7_556 2_656
O6 Tl1 O6 82.5(5) 8_455 2_656
O1 Tl1 P2 92.0(4) . 2_657
O5 Tl1 P2 74.6(4) . 2_657
O4 Tl1 P2 24.9(4) . 2_657
O3 Tl1 P2 106.5(3) 7_556 2_657
O6 Tl1 P2 105.2(3) 8_455 2_657
O6 Tl1 P2 170.2(4) 2_656 2_657
O1 Tl1 Tl1 80.5(4) . 7_556
O5 Tl1 Tl1 138.9(4) . 7_556
O4 Tl1 Tl1 132.0(3) . 7_556
O3 Tl1 Tl1 77.0(3) 7_556 7_556
O6 Tl1 Tl1 41.4(3) 8_455 7_556
O6 Tl1 Tl1 41.0(3) 2_656 7_556
P2 Tl1 Tl1 146.24(9) 2_657 7_556
O3 P1 O3 108.7(11) 2_656 .
O3 P1 O1 107.1(8) 2_656 .
O3 P1 O1 114.3(7) . .
O3 P1 O1 114.3(7) 2_656 2_656
O3 P1 O1 107.1(8) . 2_656
O1 P1 O1 105.3(11) . 2_656
P1 O1 Tl1 134.0(8) . .
P1 O1 Ag2 116.7(8) . .
Tl1 O1 Ag2 107.9(5) . .
P2 O2 Ag2 120.9(8) . .
P2 O2 Ag1 118.1(8) . .
Ag2 O2 Ag1 87.8(4) . .
P1 O3 Tl1 133.1(8) . 7_556
O2 P2 O6 111.2(8) . .
O2 P2 O4 112.4(8) . 2_657
O6 P2 O4 107.1(7) . 2_657
O2 P2 O5 111.3(8) . 5_657
O6 P2 O5 106.8(8) . 5_657
O4 P2 O5 107.9(7) 2_657 5_657
O2 P2 Tl1 77.2(6) . 2_657
O6 P2 Tl1 132.5(5) . 2_657
O4 P2 Tl1 36.7(5) 2_657 2_657
O5 P2 Tl1 113.1(5) 5_657 2_657
P2 O4 Tl1 118.3(7) 2_657 .
P2 O5 Tl1 129.9(8) 5_657 .
P2 O6 Tl1 122.1(7) . 8_556
P2 O6 Tl1 140.4(8) . 2_656
Tl1 O6 Tl1 97.5(5) 8_556 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O2 2.489(11) 2_657
Ag1 O2 2.489(11) .
Ag2 O2 2.396(11) 5_657
Ag2 O2 2.396(11) .
Ag2 O1 2.557(11) 5_657
Ag2 O1 2.557(11) .
Ag2 Ag2 3.3627(7) 2_657
Ag2 Ag2 3.3627(6) 2_656
Ag3 Ag3 3.3758(8) 5_667
Ag3 Ag3 3.3758(8) 5_666
Tl1 O1 2.155(12) .
Tl1 O5 2.188(10) .
Tl1 O4 2.199(11) .
Tl1 O6 2.288(11) 8_455
Tl1 O3 2.280(10) 7_556
Tl1 O6 2.301(11) 2_656
Tl1 P2 3.235(4) 2_657
Tl1 Tl1 3.4581(11) 7_556
P1 O3 1.531(10) 2_656
P1 O3 1.531(10) .
P1 O1 1.554(12) .
P1 O1 1.554(12) 2_656
O2 P2 1.509(10) .
O3 Tl1 2.280(10) 7_556
P2 O6 1.562(11) .
P2 O4 1.554(11) 2_657
P2 O5 1.550(11) 5_657
P2 Tl1 3.235(4) 2_657
O4 P2 1.554(11) 2_657
O5 P2 1.550(11) 5_657
O6 Tl1 2.288(11) 8_556
O6 Tl1 2.301(11) 2_656
