#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/05/1520546.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_1520546
loop_
_publ_author_name
'Lipatov, Alexey'
'Wilson, Peter M.'
'Shekhirev, Mikhail'
'Teeter, Jacob D.'
'Netusil, Ross'
'Sinitskii, Alexander'
_publ_section_title
;
 Few-layered titanium trisulfide (TiS3) field-effect transistors.
;
_journal_issue                   29
_journal_name_full               Nanoscale
_journal_page_first              12291
_journal_page_last               12296
_journal_paper_doi               10.1039/c5nr01895a
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'S3 Ti'
_chemical_formula_weight         144.1
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.617
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9476
_cell_length_b                   3.3787
_cell_length_c                   8.7479
_cell_measurement_temperature    293
_cell_volume                     144.944
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.83
_diffrn_measured_fraction_theta_max 0.78
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1389
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            702
_diffrn_reflns_theta_full        11.82
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.769
_exptl_crystal_density_diffrn    3.3008
_exptl_crystal_F_000             140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.56
_refine_ls_goodness_of_fit_ref   2.13
_refine_ls_number_constraints    0
_refine_ls_number_parameters     21
_refine_ls_number_reflns         702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1252
_refine_ls_shift/su_max          0.0148
_refine_ls_shift/su_mean         0.0042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                435
_reflns_number_total             702
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c5nr01895a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520546.cif.
;
_cod_original_cell_volume        144.9436
_cod_original_formula_sum        'S3 Ti1'
_cod_database_code               1520546
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,-y,-z
4 x,-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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Ti1 Ti 0.2872(9) 0.25 0.1510(4) Uani 0.0125(12) 2 1 d
S1 S 0.4614(12) 0.25 0.6764(5) Uani 0.0126(16) 2 1 d
S2 S 0.7601(11) 0.25 0.0514(6) Uani 0.0099(15) 2 1 d
S3 S 0.8883(11) 0.25 0.6730(5) Uani 0.0063(14) 2 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ti 0.2776 0.4457 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
