#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304177.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_4304177
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 Pr Te3'
_chemical_formula_weight         769.02
_chemical_name_common            Pr
_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                   4.594(3)
_cell_length_b                   16.770(12)
_cell_length_c                   12.023(9)
_cell_measurement_reflns_used    1243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4217
_cell_measurement_theta_min      2.9601
_cell_volume                     926.3(11)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1600
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    20.530
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.0700
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         3.939
_refine_diff_density_min         -2.065
_refine_diff_density_rms         0.708
_refine_ls_extinction_coef       0.0017(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   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0327
_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)+(0.0906P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                555
_reflns_number_total             614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7016402-file008.cif
_cod_data_source_block           E:\Pr\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        926.2(11)
_cod_database_code               4304177
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 0.0000 0.25370(9) 0.2500 0.0298(5) Uani 1 4 d S . .
Pr1 Pr 0.0000 0.0000 0.5000 0.0156(4) Uani 1 4 d S . .
Cd1 Cd -0.5000 -0.03923(9) 0.7500 0.0196(4) Uani 1 4 d S . .
Te1 Te 0.0000 0.06470(8) 0.7500 0.0152(4) Uani 1 4 d S . .
Te2 Te -0.5000 -0.12675(5) 0.55216(7) 0.0174(4) 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'
Pr Pr -0.2180 2.8214 '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
Te1 Cs1 Te1 74.05(6) 13_556 13_456 ?
Te1 Cs1 Te2 141.62(3) 13_556 2_454 ?
Te1 Cs1 Te2 94.62(5) 13_456 2_454 ?
Te1 Cs1 Te2 94.62(5) 13_556 9_556 ?
Te1 Cs1 Te2 141.62(3) 13_456 9_556 ?
Te2 Cs1 Te2 114.45(6) 2_454 9_556 ?
Te1 Cs1 Te2 94.62(5) 13_556 2_554 ?
Te1 Cs1 Te2 141.62(3) 13_456 2_554 ?
Te2 Cs1 Te2 71.48(5) 2_454 2_554 ?
Te2 Cs1 Te2 74.43(6) 9_556 2_554 ?
Te1 Cs1 Te2 141.62(3) 13_556 9_456 ?
Te1 Cs1 Te2 94.62(5) 13_456 9_456 ?
Te2 Cs1 Te2 74.43(6) 2_454 9_456 ?
Te2 Cs1 Te2 71.48(5) 9_556 9_456 ?
Te2 Cs1 Te2 114.45(6) 2_554 9_456 ?
Te1 Cs1 Te2 67.31(3) 13_556 5 ?
Te1 Cs1 Te2 67.31(3) 13_456 5 ?
Te2 Cs1 Te2 142.29(2) 2_454 5 ?
Te2 Cs1 Te2 74.46(5) 9_556 5 ?
Te2 Cs1 Te2 142.29(2) 2_554 5 ?
Te2 Cs1 Te2 74.46(5) 9_456 5 ?
Te1 Cs1 Te2 67.31(3) 13_556 14_556 ?
Te1 Cs1 Te2 67.31(3) 13_456 14_556 ?
Te2 Cs1 Te2 74.46(5) 2_454 14_556 ?
Te2 Cs1 Te2 142.29(2) 9_556 14_556 ?
Te2 Cs1 Te2 74.46(5) 2_554 14_556 ?
Te2 Cs1 Te2 142.29(2) 9_456 14_556 ?
Te2 Cs1 Te2 122.21(7) 5 14_556 ?
Te1 Cs1 Cd1 175.54(3) 13_556 9_456 ?
Te1 Cs1 Cd1 110.41(5) 13_456 9_456 ?
Te2 Cs1 Cd1 39.59(3) 2_454 9_456 ?
Te2 Cs1 Cd1 81.85(5) 9_556 9_456 ?
Te2 Cs1 Cd1 81.85(5) 2_554 9_456 ?
Te2 Cs1 Cd1 39.59(3) 9_456 9_456 ?
Te2 Cs1 Cd1 114.03(3) 5 9_456 ?
Te2 Cs1 Cd1 114.03(3) 14_556 9_456 ?
Te1 Cs1 Cd1 110.41(5) 13_556 9_556 ?
Te1 Cs1 Cd1 175.54(3) 13_456 9_556 ?
Te2 Cs1 Cd1 81.85(5) 2_454 9_556 ?
Te2 Cs1 Cd1 39.59(3) 9_556 9_556 ?
Te2 Cs1 Cd1 39.59(3) 2_554 9_556 ?
Te2 Cs1 Cd1 81.85(5) 9_456 9_556 ?
Te2 Cs1 Cd1 114.03(3) 5 9_556 ?
Te2 Cs1 Cd1 114.03(3) 14_556 9_556 ?
Cd1 Cs1 Cd1 65.13(6) 9_456 9_556 ?
Te1 Cs1 Cs1 127.03(3) 13_556 1_455 ?
Te1 Cs1 Cs1 52.97(3) 13_456 1_455 ?
Te2 Cs1 Cs1 54.26(3) 2_454 1_455 ?
Te2 Cs1 Cs1 125.74(3) 9_556 1_455 ?
Te2 Cs1 Cs1 125.74(3) 2_554 1_455 ?
Te2 Cs1 Cs1 54.26(3) 9_456 1_455 ?
Te2 Cs1 Cs1 90.0 5 1_455 ?
Te2 Cs1 Cs1 90.0 14_556 1_455 ?
Cd1 Cs1 Cs1 57.43(3) 9_456 1_455 ?
Cd1 Cs1 Cs1 122.57(3) 9_556 1_455 ?
Te1 Cs1 Cs1 52.97(3) 13_556 1_655 ?
Te1 Cs1 Cs1 127.03(3) 13_456 1_655 ?
Te2 Cs1 Cs1 125.74(3) 2_454 1_655 ?
Te2 Cs1 Cs1 54.26(3) 9_556 1_655 ?
Te2 Cs1 Cs1 54.26(3) 2_554 1_655 ?
Te2 Cs1 Cs1 125.74(3) 9_456 1_655 ?
Te2 Cs1 Cs1 90.0 5 1_655 ?
Te2 Cs1 Cs1 90.0 14_556 1_655 ?
Cd1 Cs1 Cs1 122.57(3) 9_456 1_655 ?
Cd1 Cs1 Cs1 57.43(3) 9_556 1_655 ?
Cs1 Cs1 Cs1 180.0 1_455 1_655 ?
Te2 Pr1 Te2 180.00(2) 9_556 . ?
Te2 Pr1 Te2 92.06(6) 9_556 9_456 ?
Te2 Pr1 Te2 87.94(6) . 9_456 ?
Te2 Pr1 Te2 87.94(6) 9_556 1_655 ?
Te2 Pr1 Te2 92.06(6) . 1_655 ?
Te2 Pr1 Te2 180.00(3) 9_456 1_655 ?
Te2 Pr1 Te1 92.37(3) 9_556 9_556 ?
Te2 Pr1 Te1 87.63(3) . 9_556 ?
Te2 Pr1 Te1 92.37(3) 9_456 9_556 ?
Te2 Pr1 Te1 87.63(3) 1_655 9_556 ?
Te2 Pr1 Te1 87.63(3) 9_556 . ?
Te2 Pr1 Te1 92.37(3) . . ?
Te2 Pr1 Te1 87.63(3) 9_456 . ?
Te2 Pr1 Te1 92.37(3) 1_655 . ?
Te1 Pr1 Te1 180.0 9_556 . ?
Te2 Cd1 Te2 116.65(8) . 10_557 ?
Te2 Cd1 Te1 108.51(3) . . ?
Te2 Cd1 Te1 108.51(3) 10_557 . ?
Te2 Cd1 Te1 108.51(3) . 1_455 ?
Te2 Cd1 Te1 108.51(3) 10_557 1_455 ?
Te1 Cd1 Te1 105.62(8) . 1_455 ?
Te2 Cd1 Cs1 63.73(4) . 9_456 ?
Te2 Cd1 Cs1 63.73(4) 10_557 9_456 ?
Te1 Cd1 Cs1 159.75(4) . 9_456 ?
Te1 Cd1 Cs1 94.62(6) 1_455 9_456 ?
Te2 Cd1 Cs1 63.73(4) . 9_556 ?
Te2 Cd1 Cs1 63.73(4) 10_557 9_556 ?
Te1 Cd1 Cs1 94.62(6) . 9_556 ?
Te1 Cd1 Cs1 159.75(4) 1_455 9_556 ?
Cs1 Cd1 Cs1 65.13(6) 9_456 9_556 ?
Cd1 Te1 Cd1 105.62(8) . 1_655 ?
Cd1 Te1 Pr1 78.16(2) . . ?
Cd1 Te1 Pr1 78.16(2) 1_655 . ?
Cd1 Te1 Pr1 78.16(2) . 2 ?
Cd1 Te1 Pr1 78.16(2) 1_655 2 ?
Pr1 Te1 Pr1 140.30(6) . 2 ?
Cd1 Te1 Cs1 164.21(4) . 13_556 ?
Cd1 Te1 Cs1 90.16(6) 1_655 13_556 ?
Pr1 Te1 Cs1 105.73(2) . 13_556 ?
Pr1 Te1 Cs1 105.73(2) 2 13_556 ?
Cd1 Te1 Cs1 90.16(6) . 13_456 ?
Cd1 Te1 Cs1 164.21(4) 1_655 13_456 ?
Pr1 Te1 Cs1 105.73(2) . 13_456 ?
Pr1 Te1 Cs1 105.73(2) 2 13_456 ?
Cs1 Te1 Cs1 74.05(6) 13_556 13_456 ?
Cd1 Te2 Pr1 79.49(4) . . ?
Cd1 Te2 Pr1 79.49(4) . 1_455 ?
Pr1 Te2 Pr1 92.06(6) . 1_455 ?
Cd1 Te2 Cs1 76.68(5) . 9_556 ?
Pr1 Te2 Cs1 93.38(5) . 9_556 ?
Pr1 Te2 Cs1 154.12(3) 1_455 9_556 ?
Cd1 Te2 Cs1 76.68(5) . 9_456 ?
Pr1 Te2 Cs1 154.12(3) . 9_456 ?
Pr1 Te2 Cs1 93.38(5) 1_455 9_456 ?
Cs1 Te2 Cs1 71.48(5) 9_556 9_456 ?
Cd1 Te2 Cs1 177.22(4) . 5_445 ?
Pr1 Te2 Cs1 98.61(4) . 5_445 ?
Pr1 Te2 Cs1 98.61(4) 1_455 5_445 ?
Cs1 Te2 Cs1 105.54(5) 9_556 5_445 ?
Cs1 Te2 Cs1 105.54(5) 9_456 5_445 ?
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 Te1 3.815(2) 13_556 ?
Cs1 Te1 3.815(2) 13_456 ?
Cs1 Te2 3.9327(19) 2_454 ?
Cs1 Te2 3.9327(19) 9_556 ?
Cs1 Te2 3.9327(19) 2_554 ?
Cs1 Te2 3.9327(19) 9_456 ?
Cs1 Te2 4.149(3) 5 ?
Cs1 Te2 4.149(3) 14_556 ?
Cs1 Cd1 4.268(3) 9_456 ?
Cs1 Cd1 4.268(3) 9_556 ?
Cs1 Cs1 4.594(3) 1_455 ?
Cs1 Cs1 4.594(3) 1_655 ?
Pr1 Te2 3.1918(16) 9_556 ?
Pr1 Te2 3.1918(16) . ?
Pr1 Te2 3.1918(16) 9_456 ?
Pr1 Te2 3.1918(16) 1_655 ?
Pr1 Te1 3.195(2) 9_556 ?
Pr1 Te1 3.195(2) . ?
Cd1 Te2 2.7949(19) . ?
Cd1 Te2 2.7949(19) 10_557 ?
Cd1 Te1 2.8834(19) . ?
Cd1 Te1 2.8834(19) 1_455 ?
Cd1 Cs1 4.268(3) 9_456 ?
Cd1 Cs1 4.268(3) 9_556 ?
Te1 Cd1 2.8834(19) 1_655 ?
Te1 Pr1 3.195(2) 2 ?
Te1 Cs1 3.815(2) 13_556 ?
Te1 Cs1 3.815(2) 13_456 ?
Te2 Pr1 3.1918(16) 1_455 ?
Te2 Cs1 3.9327(19) 9_556 ?
Te2 Cs1 3.9327(19) 9_456 ?
Te2 Cs1 4.149(3) 5_445 ?
