#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340034.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_4340034
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 Nd0.80 Te2'
_chemical_formula_sum            'Ag1.2 Cs0.4 Nd0.8 Te2'
_chemical_formula_weight         553.20
_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                   4.609(3)
_cell_length_b                   16.217(9)
_cell_length_c                   18.749(11)
_cell_measurement_reflns_used    860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4565
_cell_measurement_theta_min      4.5963
_cell_volume                     1401.4(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  SCXMini
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4372
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    24.103
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'silvery white'
_exptl_crystal_density_diffrn    6.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.00047(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0200
_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)+(0.0052P)²+15.1634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0344
_reflns_number_gt                709
_reflns_number_total             719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5007132_si_002.cif
_cod_data_source_block           CsNd2Ag3Te5
_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_cell_volume        1401.4(14)
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'Ag1.20 Cs0.40 Nd0.80 Te2'
_cod_database_code               4340034
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 0.44081(4) 0.2500 0.02125(15) Uani 1 4 d S
Nd Nd 0.0000 0.30906(2) 0.593686(19) 0.01308(10) Uani 1 2 d S
Te1 Te 0.0000 0.93968(3) 0.61949(2) 0.01414(11) Uani 1 2 d S
Te2 Te 0.0000 0.32627(3) 0.07290(2) 0.01263(11) Uani 1 2 d S
Te3 Te 0.0000 0.75397(4) 0.2500 0.01464(14) Uani 1 4 d S
Ag1 Ag 0.0000 0.15896(5) 0.2500 0.02574(19) Uani 1 4 d S
Ag2 Ag 0.0000 0.91442(3) 0.03093(3) 0.02310(14) 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'
Nd Nd -0.1943 3.0179 '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
Te2 Cs Te2 121.55(4) . 10_556
Te2 Cs Te3 67.13(2) . 5_445
Te2 Cs Te3 67.13(2) 10_556 5_445
Te2 Cs Te3 67.13(2) . 5_545
Te2 Cs Te3 67.13(2) 10_556 5_545
Te3 Cs Te3 74.51(5) 5_445 5_545
Te2 Cs Te1 142.58(2) . 13_566
Te2 Cs Te1 72.15(4) 10_556 13_566
Te3 Cs Te1 139.21(2) 5_445 13_566
Te3 Cs Te1 92.18(4) 5_545 13_566
Te2 Cs Te1 72.15(4) . 6_464
Te2 Cs Te1 142.58(2) 10_556 6_464
Te3 Cs Te1 92.18(4) 5_445 6_464
Te3 Cs Te1 139.21(2) 5_545 6_464
Te1 Cs Te1 120.07(4) 13_566 6_464
Te2 Cs Te1 142.58(2) . 13_466
Te2 Cs Te1 72.15(4) 10_556 13_466
Te3 Cs Te1 92.18(4) 5_445 13_466
Te3 Cs Te1 139.21(2) 5_545 13_466
Te1 Cs Te1 72.88(4) 13_566 13_466
Te1 Cs Te1 78.20(4) 6_464 13_466
Te2 Cs Te1 72.15(4) . 6_564
Te2 Cs Te1 142.58(2) 10_556 6_564
Te3 Cs Te1 139.21(2) 5_445 6_564
Te3 Cs Te1 92.18(4) 5_545 6_564
Te1 Cs Te1 78.20(4) 13_566 6_564
Te1 Cs Te1 72.88(4) 6_464 6_564
Te1 Cs Te1 120.07(4) 13_466 6_564
Te2 Cs Ag1 114.15(2) . 5
Te2 Cs Ag1 114.15(2) 10_556 5
Te3 Cs Ag1 175.827(13) 5_445 5
Te3 Cs Ag1 109.66(4) 5_545 5
Te1 Cs Ag1 42.04(2) 13_566 5
Te1 Cs Ag1 84.59(4) 6_464 5
Te1 Cs Ag1 84.59(4) 13_466 5
Te1 Cs Ag1 42.04(2) 6_564 5
Te2 Cs Ag1 114.15(2) . 5_455
Te2 Cs Ag1 114.15(2) 10_556 5_455
Te3 Cs Ag1 109.66(4) 5_445 5_455
Te3 Cs Ag1 175.827(13) 5_545 5_455
Te1 Cs Ag1 84.59(4) 13_566 5_455
Te1 Cs Ag1 42.04(2) 6_464 5_455
Te1 Cs Ag1 42.04(2) 13_466 5_455
Te1 Cs Ag1 84.59(4) 6_564 5_455
Ag1 Cs Ag1 66.16(4) 5 5_455
Te2 Cs Ag1 60.78(2) . .
Te2 Cs Ag1 60.78(2) 10_556 .
Te3 Cs Ag1 37.26(2) 5_445 .
Te3 Cs Ag1 37.26(2) 5_545 .
Te1 Cs Ag1 119.97(2) 13_566 .
Te1 Cs Ag1 119.97(2) 6_464 .
Te1 Cs Ag1 119.97(2) 13_466 .
Te1 Cs Ag1 119.97(2) 6_564 .
Ag1 Cs Ag1 146.92(2) 5 .
Ag1 Cs Ag1 146.92(2) 5_455 .
Te2 Cs Cs 90.0 . 1_655
Te2 Cs Cs 90.0 10_556 1_655
Te3 Cs Cs 127.26(2) 5_445 1_655
Te3 Cs Cs 52.74(2) 5_545 1_655
Te1 Cs Cs 53.56(2) 13_566 1_655
Te1 Cs Cs 126.44(2) 6_464 1_655
Te1 Cs Cs 126.44(2) 13_466 1_655
Te1 Cs Cs 53.56(2) 6_564 1_655
Ag1 Cs Cs 56.92(2) 5 1_655
Ag1 Cs Cs 123.08(2) 5_455 1_655
Ag1 Cs Cs 90.0 . 1_655
Te3 Nd Te2 165.88(2) 9_566 10_556
Te3 Nd Te1 94.36(2) 9_566 5_545
Te2 Nd Te1 95.314(15) 10_556 5_545
Te3 Nd Te1 94.36(2) 9_566 5_445
Te2 Nd Te1 95.314(15) 10_556 5_445
Te1 Nd Te1 93.37(5) 5_545 5_445
Te3 Nd Te2 83.65(2) 9_566 6_455
Te2 Nd Te2 86.550(14) 10_556 6_455
Te1 Nd Te2 177.937(16) 5_545 6_455
Te1 Nd Te2 87.33(5) 5_445 6_455
Te3 Nd Te2 83.65(2) 9_566 6
Te2 Nd Te2 86.550(14) 10_556 6
Te1 Nd Te2 87.33(5) 5_545 6
Te1 Nd Te2 177.937(16) 5_445 6
Te2 Nd Te2 91.91(5) 6_455 6
Te3 Nd Ag2 138.45(2) 9_566 14_446
Te2 Nd Ag2 47.93(2) 10_556 14_446
Te1 Nd Ag2 103.94(4) 5_545 14_446
Te1 Nd Ag2 48.27(3) 5_445 14_446
Te2 Nd Ag2 77.97(4) 6_455 14_446
Te2 Nd Ag2 133.40(3) 6 14_446
Te3 Nd Ag2 138.45(2) 9_566 14_546
Te2 Nd Ag2 47.93(2) 10_556 14_546
Te1 Nd Ag2 48.27(3) 5_545 14_546
Te1 Nd Ag2 103.94(4) 5_445 14_546
Te2 Nd Ag2 133.40(3) 6_455 14_546
Te2 Nd Ag2 77.97(4) 6 14_546
Ag2 Nd Ag2 77.05(4) 14_446 14_546
Ag2 Te1 Ag2 63.21(4) 10_556 2_575
Ag2 Te1 Ag1 138.56(4) 10_556 9_566
Ag2 Te1 Ag1 158.23(2) 2_575 9_566
Ag2 Te1 Nd 75.683(14) 10_556 5_455
Ag2 Te1 Nd 117.37(3) 2_575 5_455
Ag1 Te1 Nd 76.23(3) 9_566 5_455
Ag2 Te1 Nd 75.683(14) 10_556 5
Ag2 Te1 Nd 117.37(3) 2_575 5
Ag1 Te1 Nd 76.23(3) 9_566 5
Nd Te1 Nd 93.37(5) 5_455 5
Ag2 Te1 Cs 134.10(2) 10_556 13_566
Ag2 Te1 Cs 87.33(4) 2_575 13_566
Ag1 Te1 Cs 75.25(4) 9_566 13_566
Nd Te1 Cs 149.60(2) 5_455 13_566
Nd Te1 Cs 89.90(4) 5 13_566
Ag2 Te1 Cs 134.10(2) 10_556 13_466
Ag2 Te1 Cs 87.33(4) 2_575 13_466
Ag1 Te1 Cs 75.25(4) 9_566 13_466
Nd Te1 Cs 89.90(4) 5_455 13_466
Nd Te1 Cs 149.60(2) 5 13_466
Cs Te1 Cs 72.88(4) 13_566 13_466
Ag2 Te2 Ag2 109.40(5) 5_545 5_445
Ag2 Te2 Nd 76.56(2) 5_545 10_556
Ag2 Te2 Nd 76.56(2) 5_445 10_556
Ag2 Te2 Nd 165.25(2) 5_545 6_454
Ag2 Te2 Nd 78.10(4) 5_445 6_454
Nd Te2 Nd 93.450(14) 10_556 6_454
Ag2 Te2 Nd 78.10(4) 5_545 6_554
Ag2 Te2 Nd 165.25(2) 5_445 6_554
Nd Te2 Nd 93.450(14) 10_556 6_554
Nd Te2 Nd 91.91(5) 6_454 6_554
Ag2 Te2 Cs 89.77(3) 5_545 .
Ag2 Te2 Cs 89.77(3) 5_445 .
Nd Te2 Cs 155.88(2) 10_556 .
Nd Te2 Cs 103.18(3) 6_454 .
Nd Te2 Cs 103.18(3) 6_554 .
Ag1 Te3 Ag1 112.47(6) 5_455 5
Ag1 Te3 Nd 79.454(15) 5_455 2_564
Ag1 Te3 Nd 79.454(15) 5 2_564
Ag1 Te3 Nd 79.454(16) 5_455 9_566
Ag1 Te3 Nd 79.454(15) 5 9_566
Nd Te3 Nd 141.55(4) 2_564 9_566
Ag1 Te3 Cs 161.02(2) 5_455 5
Ag1 Te3 Cs 86.51(5) 5 5
Nd Te3 Cs 105.196(17) 2_564 5
Nd Te3 Cs 105.196(17) 9_566 5
Ag1 Te3 Cs 86.51(5) 5_455 5_455
Ag1 Te3 Cs 161.02(2) 5 5_455
Nd Te3 Cs 105.196(17) 2_564 5_455
Nd Te3 Cs 105.196(17) 9_566 5_455
Cs Te3 Cs 74.51(5) 5 5_455
Te3 Ag1 Te3 112.47(6) 5_545 5_445
Te3 Ag1 Te1 107.704(19) 5_545 2_564
Te3 Ag1 Te1 107.704(19) 5_445 2_564
Te3 Ag1 Te1 107.704(19) 5_545 9_566
Te3 Ag1 Te1 107.704(19) 5_445 9_566
Te1 Ag1 Te1 113.65(5) 2_564 9_566
Te3 Ag1 Cs 156.85(2) 5_545 5_445
Te3 Ag1 Cs 90.68(4) 5_445 5_445
Te1 Ag1 Cs 62.71(3) 2_564 5_445
Te1 Ag1 Cs 62.71(3) 9_566 5_445
Te3 Ag1 Cs 90.68(4) 5_545 5_545
Te3 Ag1 Cs 156.85(2) 5_445 5_545
Te1 Ag1 Cs 62.71(3) 2_564 5_545
Te1 Ag1 Cs 62.71(3) 9_566 5_545
Cs Ag1 Cs 66.16(5) 5_445 5_545
Te3 Ag1 Cs 56.24(3) 5_545 .
Te3 Ag1 Cs 56.24(3) 5_445 .
Te1 Ag1 Cs 123.17(3) 2_564 .
Te1 Ag1 Cs 123.17(3) 9_566 .
Cs Ag1 Cs 146.92(2) 5_445 .
Cs Ag1 Cs 146.92(2) 5_545 .
Te2 Ag2 Te2 109.40(5) 5_455 5
Te2 Ag2 Te1 110.397(19) 5_455 10_556
Te2 Ag2 Te1 110.397(19) 5 10_556
Te2 Ag2 Te1 104.73(3) 5_455 2_574
Te2 Ag2 Te1 104.73(3) 5 2_574
Te1 Ag2 Te1 116.79(4) 10_556 2_574
Te2 Ag2 Ag2 125.07(2) 5_455 9_575
Te2 Ag2 Ag2 125.07(2) 5 9_575
Te1 Ag2 Ag2 59.06(2) 10_556 9_575
Te1 Ag2 Ag2 57.73(4) 2_574 9_575
Te2 Ag2 Nd 55.52(3) 5_455 14_456
Te2 Ag2 Nd 116.78(4) 5 14_456
Te1 Ag2 Nd 56.04(3) 10_556 14_456
Te1 Ag2 Nd 137.79(2) 2_574 14_456
Ag2 Ag2 Nd 100.52(4) 9_575 14_456
Te2 Ag2 Nd 116.78(4) 5_455 14_556
Te2 Ag2 Nd 55.52(3) 5 14_556
Te1 Ag2 Nd 56.04(3) 10_556 14_556
Te1 Ag2 Nd 137.79(2) 2_574 14_556
Ag2 Ag2 Nd 100.52(4) 9_575 14_556
Nd Ag2 Nd 77.05(4) 14_456 14_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd Te3 3.1039(17) 9_566
Nd Te2 3.1357(19) 10_556
Nd Te1 3.1673(13) 5_545
Nd Te1 3.1673(13) 5_445
Nd Te2 3.2062(13) 6_455
Nd Te2 3.2062(13) 6
Te1 Ag2 2.8498(18) 10_556
Te1 Ag2 2.8906(14) 2_575
Te1 Ag1 2.9234(15) 9_566
Te1 Nd 3.1673(13) 5_455
Te1 Nd 3.1673(13) 5
Te2 Ag2 2.8237(12) 5_545
Te2 Ag2 2.8237(12) 5_445
Te2 Nd 3.1357(19) 10_556
Te2 Nd 3.2062(13) 6_454
Te2 Nd 3.2062(13) 6_554
Te3 Ag1 2.7722(14) 5_455
Te3 Ag1 2.7722(14) 5
Te3 Nd 3.1039(17) 2_564
Te3 Nd 3.1039(17) 9_566
Ag1 Te3 2.7722(13) 5_545
Ag1 Te3 2.7722(13) 5_445
Ag1 Te1 2.9234(15) 2_564
Ag1 Te1 2.9234(15) 9_566
Ag2 Te2 2.8237(13) 5_455
Ag2 Te2 2.8237(13) 5
Ag2 Te1 2.8498(18) 10_556
Ag2 Te1 2.8906(14) 2_574
Ag2 Ag2 3.0084(18) 9_575
