#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304171.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_4304171
loop_
_publ_author_name
'Yi Liu'
'Ling Chen'
'Li-Ming Wu'
'George H. Chan'
'Richard P. Van Duyne'
_publ_section_title
;
Syntheses, Crystal and Band Structures, and Magnetic and Optical Properties
of New CsLnCdTe3 (Ln = La, Pr, Nd, Sm, Gd-Tm, and Lu)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              855
_journal_page_last               862
_journal_paper_doi               10.1021/ic7016402
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Cd Cs Er Te3'
_chemical_formula_weight         795.37
_chemical_name_common            Er
_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            4
_cell_length_a                   4.4627(14)
_cell_length_b                   16.812(6)
_cell_length_c                   11.706(4)
_cell_measurement_reflns_used    1368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.4229
_cell_volume                     878.3(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'saturn 70'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2710
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    25.661
_exptl_absorpt_correction_T_max  0.277
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    6.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.1100
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         4.212
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.752
_refine_ls_extinction_coef       0.0055(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   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0247
_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)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                547
_reflns_number_total             589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7016402-file002.cif
_cod_data_source_block           E:\Er\A.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        878.2(5)
_cod_database_code               4304171
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs -0.5000 -0.24797(6) 0.2500 0.0277(4) Uani 1 4 d S . .
Er1 Er 0.0000 0.0000 0.5000 0.0146(3) Uani 1 4 d S . .
Cd1 Cd -0.5000 -0.04088(7) 0.7500 0.0189(3) Uani 1 4 d S . .
Te2 Te 0.0000 0.06366(5) 0.7500 0.0144(3) Uani 1 4 d S . .
Te1 Te -0.5000 -0.12300(4) 0.54457(5) 0.0155(3) 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
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
Te2 Cs1 Te2 71.52(3) 9_556 9_456 ?
Te2 Cs1 Te1 141.183(18) 9_556 6_344 ?
Te2 Cs1 Te1 96.66(2) 9_456 6_344 ?
Te2 Cs1 Te1 96.66(2) 9_556 6_444 ?
Te2 Cs1 Te1 141.183(18) 9_456 6_444 ?
Te1 Cs1 Te1 69.13(3) 6_344 6_444 ?
Te2 Cs1 Te1 96.66(2) 9_556 13_446 ?
Te2 Cs1 Te1 141.183(18) 9_456 13_446 ?
Te1 Cs1 Te1 113.05(4) 6_344 13_446 ?
Te1 Cs1 Te1 75.39(3) 6_444 13_446 ?
Te2 Cs1 Te1 141.183(18) 9_556 13_346 ?
Te2 Cs1 Te1 96.66(2) 9_456 13_346 ?
Te1 Cs1 Te1 75.39(3) 6_344 13_346 ?
Te1 Cs1 Te1 113.05(4) 6_444 13_346 ?
Te1 Cs1 Te1 69.13(3) 13_446 13_346 ?
Te2 Cs1 Te1 65.025(18) 9_556 . ?
Te2 Cs1 Te1 65.025(18) 9_456 . ?
Te1 Cs1 Te1 144.013(12) 6_344 . ?
Te1 Cs1 Te1 144.013(12) 6_444 . ?
Te1 Cs1 Te1 76.40(3) 13_446 . ?
Te1 Cs1 Te1 76.40(2) 13_346 . ?
Te2 Cs1 Te1 65.025(18) 9_556 10_556 ?
Te2 Cs1 Te1 65.025(18) 9_456 10_556 ?
Te1 Cs1 Te1 76.40(2) 6_344 10_556 ?
Te1 Cs1 Te1 76.40(2) 6_444 10_556 ?
Te1 Cs1 Te1 144.013(12) 13_446 10_556 ?
Te1 Cs1 Te1 144.013(12) 13_346 10_556 ?
Te1 Cs1 Te1 117.29(4) . 10_556 ?
Te2 Cs1 Cd1 176.39(2) 9_556 13_346 ?
Te2 Cs1 Cd1 112.09(3) 9_456 13_346 ?
Te1 Cs1 Cd1 39.743(16) 6_344 13_346 ?
Te1 Cs1 Cd1 80.50(3) 6_444 13_346 ?
Te1 Cs1 Cd1 80.50(3) 13_446 13_346 ?
Te1 Cs1 Cd1 39.743(16) 13_346 13_346 ?
Te1 Cs1 Cd1 116.137(16) . 13_346 ?
Te1 Cs1 Cd1 116.136(16) 10_556 13_346 ?
Te2 Cs1 Cd1 112.09(3) 9_556 13_446 ?
Te2 Cs1 Cd1 176.39(2) 9_456 13_446 ?
Te1 Cs1 Cd1 80.50(3) 6_344 13_446 ?
Te1 Cs1 Cd1 39.743(16) 6_444 13_446 ?
Te1 Cs1 Cd1 39.743(16) 13_446 13_446 ?
Te1 Cs1 Cd1 80.50(3) 13_346 13_446 ?
Te1 Cs1 Cd1 116.137(16) . 13_446 ?
Te1 Cs1 Cd1 116.136(16) 10_556 13_446 ?
Cd1 Cs1 Cd1 64.31(3) 13_346 13_446 ?
Te2 Cs1 Cs1 125.760(17) 9_556 1_455 ?
Te2 Cs1 Cs1 54.240(17) 9_456 1_455 ?
Te1 Cs1 Cs1 55.433(13) 6_344 1_455 ?
Te1 Cs1 Cs1 124.567(13) 6_444 1_455 ?
Te1 Cs1 Cs1 124.567(13) 13_446 1_455 ?
Te1 Cs1 Cs1 55.433(13) 13_346 1_455 ?
Te1 Cs1 Cs1 90.0 . 1_455 ?
Te1 Cs1 Cs1 90.0 10_556 1_455 ?
Cd1 Cs1 Cs1 57.847(16) 13_346 1_455 ?
Cd1 Cs1 Cs1 122.153(16) 13_446 1_455 ?
Te2 Cs1 Cs1 54.240(17) 9_556 1_655 ?
Te2 Cs1 Cs1 125.760(17) 9_456 1_655 ?
Te1 Cs1 Cs1 124.567(13) 6_344 1_655 ?
Te1 Cs1 Cs1 55.433(13) 6_444 1_655 ?
Te1 Cs1 Cs1 55.433(13) 13_446 1_655 ?
Te1 Cs1 Cs1 124.567(13) 13_346 1_655 ?
Te1 Cs1 Cs1 90.0 . 1_655 ?
Te1 Cs1 Cs1 90.0 10_556 1_655 ?
Cd1 Cs1 Cs1 122.153(16) 13_346 1_655 ?
Cd1 Cs1 Cs1 57.847(16) 13_446 1_655 ?
Cs1 Cs1 Cs1 180.00(3) 1_455 1_655 ?
Te1 Er1 Te1 180.000(18) 9_556 . ?
Te1 Er1 Te1 92.59(3) 9_556 9_456 ?
Te1 Er1 Te1 87.41(3) . 9_456 ?
Te1 Er1 Te1 87.41(3) 9_556 1_655 ?
Te1 Er1 Te1 92.59(3) . 1_655 ?
Te1 Er1 Te1 180.0 9_456 1_655 ?
Te1 Er1 Te2 85.91(2) 9_556 . ?
Te1 Er1 Te2 94.09(2) . . ?
Te1 Er1 Te2 85.91(2) 9_456 . ?
Te1 Er1 Te2 94.09(2) 1_655 . ?
Te1 Er1 Te2 94.09(2) 9_556 9_556 ?
Te1 Er1 Te2 85.91(2) . 9_556 ?
Te1 Er1 Te2 94.09(2) 9_456 9_556 ?
Te1 Er1 Te2 85.91(2) 1_655 9_556 ?
Te2 Er1 Te2 180.0 . 9_556 ?
Te1 Cd1 Te1 120.28(5) . 10_557 ?
Te1 Cd1 Te2 107.944(15) . . ?
Te1 Cd1 Te2 107.944(15) 10_557 . ?
Te1 Cd1 Te2 107.944(15) . 1_455 ?
Te1 Cd1 Te2 107.944(15) 10_557 1_455 ?
Te2 Cd1 Te2 103.55(5) . 1_455 ?
Te1 Cd1 Cs1 65.07(2) . 13_346 ?
Te1 Cd1 Cs1 65.07(2) 10_557 13_346 ?
Te2 Cd1 Cs1 160.38(3) . 13_346 ?
Te2 Cd1 Cs1 96.07(3) 1_455 13_346 ?
Te1 Cd1 Cs1 65.07(2) . 13_446 ?
Te1 Cd1 Cs1 65.07(2) 10_557 13_446 ?
Te2 Cd1 Cs1 96.07(3) . 13_446 ?
Te2 Cd1 Cs1 160.38(3) 1_455 13_446 ?
Cs1 Cd1 Cs1 64.31(3) 13_346 13_446 ?
Cd1 Te2 Cd1 103.55(5) . 1_655 ?
Cd1 Te2 Er1 77.729(16) . . ?
Cd1 Te2 Er1 77.729(16) 1_655 . ?
Cd1 Te2 Er1 77.729(16) . 2 ?
Cd1 Te2 Er1 77.729(16) 1_655 2 ?
Er1 Te2 Er1 139.82(4) . 2 ?
Cd1 Te2 Cs1 163.99(3) . 9_556 ?
Cd1 Te2 Cs1 92.47(3) 1_655 9_556 ?
Er1 Te2 Cs1 106.184(14) . 9_556 ?
Er1 Te2 Cs1 106.184(14) 2 9_556 ?
Cd1 Te2 Cs1 92.47(3) . 9_456 ?
Cd1 Te2 Cs1 163.99(3) 1_655 9_456 ?
Er1 Te2 Cs1 106.184(14) . 9_456 ?
Er1 Te2 Cs1 106.184(14) 2 9_456 ?
Cs1 Te2 Cs1 71.52(3) 9_556 9_456 ?
Cd1 Te1 Er1 79.22(2) . . ?
Cd1 Te1 Er1 79.22(2) . 1_455 ?
Er1 Te1 Er1 92.59(3) . 1_455 ?
Cd1 Te1 Cs1 75.19(3) . 13_446 ?
Er1 Te1 Cs1 93.60(2) . 13_446 ?
Er1 Te1 Cs1 152.01(2) 1_455 13_446 ?
Cd1 Te1 Cs1 75.19(3) . 13_346 ?
Er1 Te1 Cs1 152.01(2) . 13_346 ?
Er1 Te1 Cs1 93.60(2) 1_455 13_346 ?
Cs1 Te1 Cs1 69.13(3) 13_446 13_346 ?
Cd1 Te1 Cs1 178.51(3) . . ?
Er1 Te1 Cs1 101.78(2) . . ?
Er1 Te1 Cs1 101.78(2) 1_455 . ?
Cs1 Te1 Cs1 103.60(3) 13_446 . ?
Cs1 Te1 Cs1 103.60(3) 13_346 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Te2 3.8183(14) 9_556 ?
Cs1 Te2 3.8183(14) 9_456 ?
Cs1 Te1 3.9328(11) 6_344 ?
Cs1 Te1 3.9328(11) 6_444 ?
Cs1 Te1 3.9328(11) 13_446 ?
Cs1 Te1 3.9328(11) 13_346 ?
Cs1 Te1 4.0377(13) . ?
Cs1 Te1 4.0377(13) 10_556 ?
Cs1 Cd1 4.1929(17) 13_346 ?
Cs1 Cd1 4.1929(17) 13_446 ?
Cs1 Cs1 4.4627(14) 1_455 ?
Cs1 Cs1 4.4627(14) 1_655 ?
Er1 Te1 3.0866(8) 9_556 ?
Er1 Te1 3.0866(8) . ?
Er1 Te1 3.0866(8) 9_456 ?
Er1 Te1 3.0866(8) 1_655 ?
Er1 Te2 3.1160(10) . ?
Er1 Te2 3.1160(10) 9_556 ?
Cd1 Te1 2.7728(11) . ?
Cd1 Te1 2.7728(11) 10_557 ?
Cd1 Te2 2.8404(11) . ?
Cd1 Te2 2.8404(11) 1_455 ?
Cd1 Cs1 4.1929(17) 13_346 ?
Cd1 Cs1 4.1929(17) 13_446 ?
Te2 Cd1 2.8404(11) 1_655 ?
Te2 Er1 3.1160(10) 2 ?
Te2 Cs1 3.8183(15) 9_556 ?
Te2 Cs1 3.8183(15) 9_456 ?
Te1 Er1 3.0866(8) 1_455 ?
Te1 Cs1 3.9328(11) 13_446 ?
Te1 Cs1 3.9328(11) 13_346 ?
