#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340040.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_4340040
loop_
_publ_author_name
'Meng, Chang-Yu'
'Chen, Hong'
'Wang, Peng'
_publ_section_title
;
 Syntheses, Structures, and Physical Properties of CsRE2Ag3Te5 (RE = Pr,
 Nd, Sm, Gd-Er) and RbRE2Ag3Te5 (RE = Sm, Gd-Dy).
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6893
_journal_page_last               6903
_journal_paper_doi               10.1021/ic5007132
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Ag1.20 Cs0.40 Er0.80 Te2'
_chemical_formula_sum            'Ag1.2 Cs0.4 Er0.8 Te2'
_chemical_formula_weight         571.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   4.504(2)
_cell_length_b                   16.316(8)
_cell_length_c                   18.409(10)
_cell_measurement_reflns_used    784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.7312
_cell_volume                     1352.8(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5181
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    29.705
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2453
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    7.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.079
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       0.00081(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   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0231
_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 w=1/[σ²(Fo²)+(0.0230P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                820
_reflns_number_total             891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5007132_si_002.cif
_cod_data_source_block           CsEr2Ag3Te5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340029--4340040.cif.
;
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'Ag1.20 Cs0.40 Er0.80 Te2'
_cod_database_code               4340040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cs Cs 0.0000 0.44302(5) 0.2500 0.0223(2) Uani 1 4 d S
Er Er 0.0000 0.30706(2) 0.59468(2) 0.01452(13) Uani 1 2 d S
Te1 Te 0.0000 0.93339(4) 0.61782(3) 0.01504(15) Uani 1 2 d S
Te2 Te 0.0000 0.32185(4) 0.07086(3) 0.01316(15) Uani 1 2 d S
Te3 Te 0.0000 0.75590(5) 0.2500 0.0153(2) Uani 1 4 d S
Ag1 Ag 0.0000 0.15877(7) 0.2500 0.0265(3) Uani 1 4 d S
Ag2 Ag 0.0000 0.91870(5) 0.03721(4) 0.0265(2) Uani 1 2 d S
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
Te3 Cs Te3 72.83(5) 5_445 5_545
Te3 Cs Te2 65.56(2) 5_445 .
Te3 Cs Te2 65.56(2) 5_545 .
Te3 Cs Te2 65.56(2) 5_445 10_556
Te3 Cs Te2 65.56(2) 5_545 10_556
Te2 Cs Te2 118.12(5) . 10_556
Te3 Cs Te1 139.70(2) 5_445 13_566
Te3 Cs Te1 94.23(3) 5_545 13_566
Te2 Cs Te1 143.611(17) . 13_566
Te2 Cs Te1 74.30(3) 10_556 13_566
Te3 Cs Te1 94.23(3) 5_445 13_466
Te3 Cs Te1 139.70(2) 5_545 13_466
Te2 Cs Te1 143.611(17) . 13_466
Te2 Cs Te1 74.30(3) 10_556 13_466
Te1 Cs Te1 70.94(4) 13_566 13_466
Te3 Cs Te1 94.23(3) 5_445 6_464
Te3 Cs Te1 139.70(2) 5_545 6_464
Te2 Cs Te1 74.30(3) . 6_464
Te2 Cs Te1 143.611(17) 10_556 6_464
Te1 Cs Te1 117.38(4) 13_566 6_464
Te1 Cs Te1 77.67(4) 13_466 6_464
Te3 Cs Te1 139.70(2) 5_445 6_564
Te3 Cs Te1 94.23(3) 5_545 6_564
Te2 Cs Te1 74.30(3) . 6_564
Te2 Cs Te1 143.611(17) 10_556 6_564
Te1 Cs Te1 77.67(4) 13_566 6_564
Te1 Cs Te1 117.38(4) 13_466 6_564
Te1 Cs Te1 70.94(4) 6_464 6_564
Te3 Cs Ag1 176.194(18) 5_445 5
Te3 Cs Ag1 110.98(4) 5_545 5
Te2 Cs Ag1 115.67(2) . 5
Te2 Cs Ag1 115.67(2) 10_556 5
Te1 Cs Ag1 41.37(2) 13_566 5
Te1 Cs Ag1 82.82(4) 13_466 5
Te1 Cs Ag1 82.82(4) 6_464 5
Te1 Cs Ag1 41.37(2) 6_564 5
Te3 Cs Ag1 110.98(4) 5_445 5_455
Te3 Cs Ag1 176.194(19) 5_545 5_455
Te2 Cs Ag1 115.67(2) . 5_455
Te2 Cs Ag1 115.67(2) 10_556 5_455
Te1 Cs Ag1 82.82(4) 13_566 5_455
Te1 Cs Ag1 41.37(2) 13_466 5_455
Te1 Cs Ag1 41.37(2) 6_464 5_455
Te1 Cs Ag1 82.82(4) 6_564 5_455
Ag1 Cs Ag1 65.21(4) 5 5_455
Te3 Cs Cs 126.41(2) 5_445 1_655
Te3 Cs Cs 53.59(2) 5_545 1_655
Te2 Cs Cs 90.0 . 1_655
Te2 Cs Cs 90.0 10_556 1_655
Te1 Cs Cs 54.528(18) 13_566 1_655
Te1 Cs Cs 125.472(18) 13_466 1_655
Te1 Cs Cs 125.472(18) 6_464 1_655
Te1 Cs Cs 54.528(18) 6_564 1_655
Ag1 Cs Cs 57.39(2) 5 1_655
Ag1 Cs Cs 122.61(2) 5_455 1_655
Te3 Cs Cs 53.59(2) 5_445 1_455
Te3 Cs Cs 126.41(2) 5_545 1_455
Te2 Cs Cs 90.0 . 1_455
Te2 Cs Cs 90.0 10_556 1_455
Te1 Cs Cs 125.472(18) 13_566 1_455
Te1 Cs Cs 54.528(18) 13_466 1_455
Te1 Cs Cs 54.528(18) 6_464 1_455
Te1 Cs Cs 125.472(18) 6_564 1_455
Ag1 Cs Cs 122.61(2) 5 1_455
Ag1 Cs Cs 57.39(2) 5_455 1_455
Cs Cs Cs 180.0 1_655 1_455
Te3 Er Te2 164.77(3) 9_566 10_556
Te3 Er Te1 95.51(2) 9_566 5_545
Te2 Er Te1 94.875(17) 10_556 5_545
Te3 Er Te1 95.51(2) 9_566 5_445
Te2 Er Te1 94.875(17) 10_556 5_445
Te1 Er Te1 93.87(4) 5_545 5_445
Te3 Er Te2 84.50(2) 9_566 6_455
Te2 Er Te2 85.004(17) 10_556 6_455
Te1 Er Te2 179.410(16) 5_545 6_455
Te1 Er Te2 86.72(4) 5_445 6_455
Te3 Er Te2 84.50(2) 9_566 6
Te2 Er Te2 85.004(17) 10_556 6
Te1 Er Te2 86.72(4) 5_545 6
Te1 Er Te2 179.410(16) 5_445 6
Te2 Er Te2 92.69(4) 6_455 6
Ag2 Te1 Ag1 153.30(4) 2_575 9_566
Ag2 Te1 Ag2 63.21(4) 2_575 10_556
Ag1 Te1 Ag2 143.48(4) 9_566 10_556
Ag2 Te1 Er 119.82(3) 2_575 5_455
Ag1 Te1 Er 76.47(3) 9_566 5_455
Ag2 Te1 Er 78.831(18) 10_556 5_455
Ag2 Te1 Er 119.82(3) 2_575 5
Ag1 Te1 Er 76.47(3) 9_566 5
Ag2 Te1 Er 78.831(18) 10_556 5
Er Te1 Er 93.87(4) 5_455 5
Ag2 Te1 Cs 83.44(4) 2_575 13_566
Ag1 Te1 Cs 74.92(4) 9_566 13_566
Ag2 Te1 Cs 131.94(2) 10_556 13_566
Er Te1 Cs 149.11(2) 5_455 13_566
Er Te1 Cs 90.59(3) 5 13_566
Ag2 Te1 Cs 83.44(4) 2_575 13_466
Ag1 Te1 Cs 74.92(4) 9_566 13_466
Ag2 Te1 Cs 131.94(2) 10_556 13_466
Er Te1 Cs 90.59(3) 5_455 13_466
Er Te1 Cs 149.11(2) 5 13_466
Cs Te1 Cs 70.94(4) 13_566 13_466
Ag2 Te2 Ag2 105.99(5) 5_545 5_445
Ag2 Te2 Er 79.93(2) 5_545 10_556
Ag2 Te2 Er 79.93(2) 5_445 10_556
Ag2 Te2 Er 170.90(2) 5_545 6_454
Ag2 Te2 Er 80.32(4) 5_445 6_454
Er Te2 Er 94.996(17) 10_556 6_454
Ag2 Te2 Er 80.32(4) 5_545 6_554
Ag2 Te2 Er 170.90(2) 5_445 6_554
Er Te2 Er 94.996(17) 10_556 6_554
Er Te2 Er 92.69(4) 6_454 6_554
Ag2 Te2 Cs 84.28(3) 5_545 .
Ag2 Te2 Cs 84.28(3) 5_445 .
Er Te2 Cs 153.59(3) 10_556 .
Er Te2 Cs 103.10(3) 6_454 .
Er Te2 Cs 103.10(3) 6_554 .
Ag1 Te3 Ag1 109.73(6) 5_455 5
Ag1 Te3 Er 78.779(18) 5_455 2_564
Ag1 Te3 Er 78.779(18) 5 2_564
Ag1 Te3 Er 78.779(18) 5_455 9_566
Ag1 Te3 Er 78.779(18) 5 9_566
Er Te3 Er 140.48(4) 2_564 9_566
Ag1 Te3 Cs 161.55(3) 5_455 5
Ag1 Te3 Cs 88.72(5) 5 5
Er Te3 Cs 105.789(17) 2_564 5
Er Te3 Cs 105.789(18) 9_566 5
Ag1 Te3 Cs 88.72(5) 5_455 5_455
Ag1 Te3 Cs 161.55(3) 5 5_455
Er Te3 Cs 105.789(17) 2_564 5_455
Er Te3 Cs 105.789(17) 9_566 5_455
Cs Te3 Cs 72.83(5) 5 5_455
Te3 Ag1 Te3 109.73(6) 5_545 5_445
Te3 Ag1 Te1 107.611(18) 5_545 9_566
Te3 Ag1 Te1 107.611(18) 5_445 9_566
Te3 Ag1 Te1 107.611(18) 5_545 2_564
Te3 Ag1 Te1 107.611(18) 5_445 2_564
Te1 Ag1 Te1 116.57(6) 9_566 2_564
Te3 Ag1 Cs 157.74(3) 5_545 5_445
Te3 Ag1 Cs 92.53(4) 5_445 5_445
Te1 Ag1 Cs 63.71(3) 9_566 5_445
Te1 Ag1 Cs 63.71(3) 2_564 5_445
Te3 Ag1 Cs 92.53(4) 5_545 5_545
Te3 Ag1 Cs 157.74(3) 5_445 5_545
Te1 Ag1 Cs 63.71(3) 9_566 5_545
Te1 Ag1 Cs 63.71(3) 2_564 5_545
Cs Ag1 Cs 65.21(4) 5_445 5_545
Te2 Ag2 Te2 105.99(5) 5_455 5
Te2 Ag2 Te1 111.24(3) 5_455 2_574
Te2 Ag2 Te1 111.24(3) 5 2_574
Te2 Ag2 Te1 105.42(2) 5_455 10_556
Te2 Ag2 Te1 105.42(2) 5 10_556
Te1 Ag2 Te1 116.79(4) 2_574 10_556
Te2 Ag2 Ag2 126.78(2) 5_455 9_575
Te2 Ag2 Ag2 126.78(2) 5 9_575
Te1 Ag2 Ag2 58.90(5) 2_574 9_575
Te1 Ag2 Ag2 57.89(3) 10_556 9_575
Te2 Ag2 Cs 104.82(3) 5_455 5
Te2 Ag2 Cs 57.51(2) 5 5
Te1 Ag2 Cs 58.20(2) 2_574 5
Te1 Ag2 Cs 148.57(2) 10_556 5
Ag2 Ag2 Cs 108.57(4) 9_575 5
Te2 Ag2 Cs 57.51(2) 5_455 5_455
Te2 Ag2 Cs 104.82(3) 5 5_455
Te1 Ag2 Cs 58.20(2) 2_574 5_455
Te1 Ag2 Cs 148.57(2) 10_556 5_455
Ag2 Ag2 Cs 108.57(4) 9_575 5_455
Cs Ag2 Cs 59.53(4) 5 5_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er Te3 3.0383(15) 9_566
Er Te2 3.0569(17) 10_556
Er Te1 3.0824(12) 5_545
Er Te1 3.0824(12) 5_445
Er Te2 3.1124(12) 6_455
Er Te2 3.1124(12) 6
Te1 Ag2 2.8330(15) 2_575
Te1 Ag1 2.8605(14) 9_566
Te1 Ag2 2.8639(17) 10_556
Te1 Er 3.0824(12) 5_455
Te1 Er 3.0824(12) 5
Te2 Ag2 2.8199(12) 5_545
Te2 Ag2 2.8199(12) 5_445
Te2 Er 3.0569(17) 10_556
Te2 Er 3.1124(12) 6_454
Te2 Er 3.1124(12) 6_554
Te3 Ag1 2.7537(13) 5_455
Te3 Ag1 2.7537(13) 5
Te3 Er 3.0383(15) 2_564
Te3 Er 3.0383(15) 9_566
Ag1 Te3 2.7537(13) 5_545
Ag1 Te3 2.7537(13) 5_445
Ag1 Te1 2.8605(14) 9_566
Ag1 Te1 2.8605(14) 2_564
Ag2 Te2 2.8199(12) 5_455
Ag2 Te2 2.8199(12) 5
Ag2 Te1 2.8330(15) 2_574
Ag2 Te1 2.8639(17) 10_556
Ag2 Ag2 2.986(2) 9_575
