#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101672.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_2101672
loop_
_publ_author_name
'Gaudin, E.'
'Fischer, L.'
'Boucher, F.'
'Evain, M.'
'Petricek, V.'
_publ_section_title
;
 Ag₂Ti₂P₂S₁₁: A New Layered Thiophosphate. Synthesis, Structure
 Determination and Temperature Dependence of the Silver Distribution
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              67
_journal_page_last               75
_journal_paper_doi               10.1107/S010876819601097X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Ag2 P2 S11 Ti2'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.5222(11)
_cell_length_b                   6.8359(10)
_cell_length_c                   24.142(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_volume                     1406.4(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4525
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.66
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_density_diffrn    3.428
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.67
_refine_ls_extinction_coef       0.41(2)
_refine_ls_extinction_method
'secondary isotropic Gaussian type I (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.28
_refine_ls_hydrogen_treatment    'no H atoms'
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1556
_refine_ls_R_factor_obs          0.0378
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(|Fₒ|) + (0.011|Fₒ|)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0385
_reflns_number_observed          1556
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du0410.cif
_cod_data_source_block           du0410a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(|F~o~|) +
(0.011|F~o~|)^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~|) + (0.011|F~o~|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2101672
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag1 .3960(3) .25 .30156(10)
Ag2 .6074(2) .75 .19497(6)
Ti1 .74486(15) .00434(14) .42200(3)
P1 .0029(2) .25 .35015(8)
P2 .0017(2) .75 .15150(8)
S1 .1102(3) .25 .27591(9)
S2 .8946(2) .75 .22563(8)
S3 .9605(2) .9957(2) .10589(7)
S4 .0411(2) .9975(2) .39329(7)
S5 .7598(2) .25 .34353(7)
S6 .2442(2) .75 .15469(7)
S7 .6199(2) .25 .48251(7)
S8 .8585(2) .25 .48469(8)
S9 .7598(2) .75 .48494(7)
