#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004955.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004955
loop_
_publ_author_name
'Pell, M. A.'
'Mironov, Y. V.'
'Ibers, J. A.'
_publ_section_title
;
 PdTe₂
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1331
_journal_page_last               1332
_journal_paper_doi               10.1107/S0108270195016246
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Pd Te2'
_chemical_formula_weight         361.62
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_type_scat_source
;
International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and
6.1.1.4)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.024(3)
_cell_length_b                   4.024(3)
_cell_length_c                   5.113(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      28
_cell_volume                     71.70(9)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick 1994)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS (Sheldrick, 1995)'
_diffrn_measurement_device       Picker
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1130
_diffrn_reflns_theta_max         35.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  'every 100 reflections'
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    26.053
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.374
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.012
_refine_diff_density_max         5.43
_refine_diff_density_min         -2.11
_refine_ls_extinction_coef       0.29(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.325
_refine_ls_number_parameters     7
_refine_ls_number_reflns         148
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ²) + (0.0400Fₒ²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0648
_reflns_number_observed          146
_reflns_number_total             148
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            br1127.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
w = 1/[\s^2^(F~o~^2^) + (0.0400F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[\s^2^(F~o~^2^) + (0.0400F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        71.70(2)
_cod_database_code               2004955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 0.0057(3) 0.0057(3) 0.0074(4) 0.00284(15) 0.000 0.000
Te1 0.0062(3) 0.0062(3) 0.0079(3) 0.00309(14) 0.000 0.000
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_type_symbol
Pd1 1 0.0 0.0 0.0 0.0063(3) Uani d Pd
Te1 1 0.3333 0.6667 0.26628(8) 0.0068(3) Uani d Te
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Te1 Pd1 Te1 7_565 1_545 180.0 no
Te1 Pd1 Te1 7_565 7 96.69(4) no
Te1 Pd1 Te1 1_545 7 83.31(4) no
Te1 Pd1 Te1 7_565 . 83.31(4) no
Te1 Pd1 Te1 1_545 . 96.69(4) no
Te1 Pd1 Te1 7 . 180.0 no
Te1 Pd1 Te1 7_565 1_445 83.31(4) no
Te1 Pd1 Te1 1_545 1_445 96.69(4) no
Te1 Pd1 Te1 7 1_445 83.306(13) no
Te1 Pd1 Te1 . 1_445 96.69(4) yes
Te1 Pd1 Te1 7_565 7_665 96.69(4) no
Te1 Pd1 Te1 1_545 7_665 83.31(4) no
Te1 Pd1 Te1 7 7_665 96.69(4) no
Te1 Pd1 Te1 . 7_665 83.31(4) no
Te1 Pd1 Te1 1_445 7_665 180.0 no
Pd1 Te1 Pd1 1_565 . 96.69(4) no
Pd1 Te1 Pd1 1_565 1_665 96.69(4) no
Pd1 Te1 Pd1 . 1_665 96.69(4) no
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
Pd1 Te1 7_565 2.693(2) no
Pd1 Te1 1_545 2.693(2) no
Pd1 Te1 7 2.693(2) no
Pd1 Te1 . 2.693(2) yes
Pd1 Te1 1_445 2.693(2) no
Pd1 Te1 7_665 2.693(2) no
Te1 Pd1 1_565 2.693(2) no
Te1 Pd1 1_665 2.693(2) no
