#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/13/4001325.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_4001325
loop_
_publ_author_name
'Lange, Stefan'
'Bawohl, Melanie'
'Wilmer, Dirk'
'Meyer, Hinrich-Wilhelm'
'Wiemhöfer, Hans-Dieter'
'Nilges, T.'
_publ_section_title
;
 Polymorphism, Structural Frustration, and Electrical Properties of the
 Mixed Conductor Ag10Te4Br3
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1401
_journal_paper_doi               10.1021/cm062731p
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Ag10 Br3 Te4'
_chemical_formula_weight         1828.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4004(9)
_cell_length_b                   15.6539(12)
_cell_length_c                   13.6987(8)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    223
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.86
_cell_volume                     3302.4(4)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71071
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14023
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    25.736
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    7.3542
_exptl_crystal_description       isomorphic
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.62
_refine_ls_abs_structure_details 'inversion twin'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       0.0175(12)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.51
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4080
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.0047
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.000052I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                2792
_reflns_number_total             4080
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            cm062731psi20061117_043422.cif
_cod_data_source_block           Ag10Te4Br3_delta_223K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4001325
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 -x,y,z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2-y,1/2+z
7 1/2-x,1/2+y,z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Te4a Te 0 0.38155(12) 0.936872 Uani 0.0155(5) 4 1 d
Te1 Te 0.17655(5) 0.12708(6) 0.73979(16) Uani 0.0108(2) 8 1 d
Te3a Te 0 -0.12224(13) 0.57178(17) Uani 0.0192(5) 4 1 d
Te2 Te -0.09106(6) -0.38306(6) 0.75143(15) Uani 0.0162(3) 8 1 d
Te3b Te 0.5 0.38646(12) 0.89387(17) Uani 0.0165(5) 4 1 d
Te4b Te 0 0.36989(11) 0.53797(12) Uani 0.0176(6) 4 1 d
Ag1 Ag 0 0.14868(12) 0.7201(2) Uani 0.0310(7) 4 1 d
Ag2 Ag 0 0.37668(12) 0.7373(2) Uani 0.0214(4) 4 1 d
Ag3a Ag 0.14173(13) 0.46091(12) 0.84478(19) Uani 0.0365(5) 8 1 d
Ag3b Ag 0.1186(2) 0.5145(3) 1.1183(3) Uani 0.0677(9) 8 1 d
Ag4a Ag 0.10291(13) 0.25369(10) 0.85809(17) Uani 0.0320(5) 8 1 d
Ag4b Ag 0.1247(2) 0.27207(20) 0.6301(2) Uani 0.0347(6) 8 1 d
Ag5 Ag 0.09240(13) -0.03005(10) 0.7154(4) Uani 0.0537(8) 8 1 d
Ag6a Ag 0.39234(17) 0.4055(2) 1.0525(2) Uani 0.0512(7) 8 1 d
Ag6b Ag -0.0952(2) -0.0697(3) 0.4106(3) Uani 0.0659(8) 8 1 d
Ag7a Ag -0.1030(2) -0.2649(3) 0.6042(5) Uani 0.0798(11) 8 1 d
Ag7b Ag 0.3816(4) 0.2592(4) 0.8624(6) Uani 0.1102(15) 8 1 d
Br1 Br 0.24981(10) 0.5029(2) 0.9914(2) Uani 0.0218(5) 8 1 d
Br2 Br 0.24540(16) 0.2519(2) 0.9890(2) Uani 0.0263(5) 8 1 d
Br3 Br -0.23922(10) -0.12947(10) 0.7355(2) Uani 0.0214(4) 8 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
Br -0.290 2.460 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
17.1789 2.1723 5.2358 16.579599 5.6377 0.2609 3.9851 41.4328 2.9557
Ag -0.897 1.102 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
19.2808 0.6446 16.688499 7.4726 4.8045 24.6605 1.0463 99.815598 5.179
Te -0.531 1.675 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
19.964399 4.81742 19.0138 0.420885 6.14487 28.5284 2.5239 70.840302 4.352
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te4a Ag2 . 2.735(3) yes
Te4a Ag3a . 2.810(2) yes
Te4a Ag3a 3_555 2.810(2) yes
Te4a Ag4a . 2.772(2) yes
Te4a Ag4a 3_555 2.772(2) yes
Te1 Ag1 . 2.7531(8) yes
Te1 Ag4a . 2.800(2) yes
Te1 Ag4b . 2.836(3) yes
Te1 Ag5 . 2.800(2) yes
Te1 Ag6a 6_554 2.823(4) yes
Te1 Ag6b 2_555 2.802(4) yes
Te3a Ag5 . 2.824(4) yes
Te3a Ag5 3_555 2.824(4) yes
Te3a Ag6b . 2.774(4) yes
Te3a Ag6b 3_555 2.774(4) yes
Te3a Ag7a . 2.776(5) yes
Te3a Ag7a 3_555 2.776(5) yes
Te2 Te2 3_555 2.8047(13) yes
Te2 Ag3a 3_545 2.865(2) yes
Te2 Ag3b 2_554 2.783(5) yes
Te2 Ag7a . 2.742(6) yes
Te2 Ag7b 5_445 2.729(7) yes
Te3b Ag6a . 2.749(3) yes
Te3b Ag6a 3_655 2.749(3) yes
Te3b Ag7b . 2.735(6) yes
Te3b Ag7b 3_655 2.735(6) yes
Te4b Ag2 . 2.732(4) yes
Te4b Ag3b 2_564 2.797(4) yes
Te4b Ag3b 4_564 2.797(4) yes
Te4b Ag4b . 2.762(4) yes
Te4b Ag4b 3_555 2.762(4) yes
Ag1 Ag4a . 2.964(3) yes
Ag1 Ag4a 3_555 2.964(3) yes
Ag1 Ag4b . 2.990(4) yes
Ag1 Ag4b 3_555 2.990(4) yes
Ag1 Ag6a 6_554 2.957(4) yes
Ag1 Ag6a 8_454 2.957(4) yes
Ag2 Ag3a . 2.945(3) yes
Ag2 Ag3a 3_555 2.945(3) yes
Ag2 Ag3b 2_564 2.983(5) yes
Ag2 Ag3b 4_564 2.983(5) yes
Ag2 Ag4a . 2.993(3) yes
Ag2 Ag4a 3_555 2.993(3) yes
Ag2 Ag4b . 2.920(4) yes
Ag2 Ag4b 3_555 2.920(4) yes
Ag3a Br1 . 2.690(4) yes
Ag3a Br3 5_555 2.757(3) yes
Ag3b Br1 . 2.671(5) yes
Ag4a Ag6b 2_555 2.971(5) yes
Ag4a Br2 . 2.834(4) yes
Ag4b Ag6a 6_554 2.988(5) yes
Ag4b Br2 6_554 2.807(4) yes
Ag4b Br3 5_555 2.975(4) yes
Ag5 Ag5 3_555 2.846(3) yes
Ag5 Ag6a 6_554 2.973(5) yes
Ag5 Br3 3_555 2.759(3) yes
Ag6a Br1 . 2.800(4) yes
Ag6b Ag6b 3_555 2.932(5) yes
Ag6b Br1 8_454 2.831(5) yes
Ag7a Br2 2_554 2.710(6) yes
Ag7b Br2 . 2.723(8) yes
