#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001429.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_2001429
loop_
_publ_author_name
'van der Lee, A.'
'de Boer, J. L.'
_publ_section_title
;
 Redetermination of the structure of hessite, Ag₂Te-III
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1444
_journal_page_last               1446
_journal_paper_doi               10.1107/S0108270193003294
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Ag2 Te'
_chemical_formula_weight         343.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1640(10)
_cell_length_b                   4.4680(10)
_cell_length_c                   8.9770(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      30.50
_cell_volume                     270.96(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6332
_diffrn_reflns_theta_max         49.99
_diffrn_standards_decay_%        '0.25, 0.20, 0.29'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    24.56
_exptl_absorpt_correction_T_max  7.95
_exptl_absorpt_correction_T_min  4.95
_exptl_absorpt_correction_type   'integration (Spek, 1983)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    8.395
_exptl_crystal_description       cylinder
_exptl_crystal_size_max          0.15
_exptl_crystal_size_rad          0.05
_refine_diff_density_max         5.7
_refine_diff_density_min         -5.8
_refine_ls_extinction_coef       370.E1(10)
_refine_ls_extinction_method     'Zachariasen (gaussian)'
_refine_ls_goodness_of_fit_obs   6.979
_refine_ls_number_parameters     29
_refine_ls_number_reflns         2266
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         <10^-5^
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          2266
_reflns_number_total             3060
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ha1058.cif
_cod_data_source_block           ha1058_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        271.00(10)
_cod_original_formula_sum        'Ag2 Te1'
_cod_database_code               2001429
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+z
-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag(1) .01880(9) .1507(2) .37099(7)
Ag(2) .33270(10) .8383(2) .99566(9)
Te .27179(6) .15840(10) .24247(5)
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_2
_geom_angle_site_symmetry_3
_geom_angle
Te Ag(1) Te . . 4_556 119.17(3)
Te Ag(1) Te . . 4_566 117.47(3)
Te Ag(1) Te . . 3 104.48(2)
Te Ag(1) Te 4_556 . 4_566 96.66(2)
Te Ag(1) Te 4_556 . 3 122.01(2)
Te Ag(1) Te 4_566 . 3 94.85(2)
Te Ag(2) Te 3 . 1_566 155.79(3)
Te Ag(2) Te 3 . 4_667 92.60(2)
Te Ag(2) Te 3 . 3_565 95.32(2)
Te Ag(2) Te 1_566 . 4_667 96.31(2)
Te Ag(2) Te 1_566 . 3_565 100.38(2)
Te Ag(2) Te 4_667 . 3_565 117.49(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag(1) Te . . 2.8765(7)
Ag(1) Te . 3 2.8947(7)
Ag(1) Te . 4_556 2.9648(8)
Ag(1) Te . 4_566 3.0163(8)
Ag(1) Ag(1) . 2_556 2.8410(10)
Ag(1) Ag(1) . 4_556 3.0091(7)
Ag(1) Ag(2) . 2_566 2.9093(8)
Ag(1) Ag(2) . 3_554 3.0610(10)
Ag(1) Ag(2) . 3_564 3.1330(10)
Ag(2) Ag(2) . 2_677 3.053(2)
Ag(2) Te . 4_667 2.8415(7)
Ag(2) Te . 1_566 2.9050(8)
Ag(2) Te . 3 3.0114(9)
Ag(2) Te . 3_565 3.0340(10)
Ag(2) Te . 1_556 3.9523(9)
Te Te . 2_656 4.2331(8)
Te Te . 4_656 4.2811(7)
Te Te . 2 4.3534(8)
