Ag~2~Ti~2~P~2~S~11~: A New Layered Thiophosphate. Synthesis, Structure Determination and Temperature Dependence of the Silver Distribution
Gaudin, E.; Fischer, L.; Boucher, F.; Evain, M.; Petricek, V.; Acta Crystallographica Section B 53 (1997) 67–75; doi:10.1107/S010876819601097X

data_2101672
_publ_section_title
;
 Ag~2~Ti~2~P~2~S~11~: 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       \w/\q
_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/[\s^2^(|F~o~|) + (0.011|F~o~|)^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 
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_cod_database_code               2101672