Crystal structure and phase transition of thermoelectric SnSe
Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo; Acta Crystallographica Section B 72 (2016) 310–316; doi:10.1107/S2052520616003334

data_2107517
_publ_section_title
;
 Crystal structure and phase transition of thermoelectric SnSe
;
_journal_coeditor_code           GW5043
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              310
_journal_page_last               316
_journal_paper_doi               10.1107/S2052520616003334
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'Se1 Sn0.9816'
_chemical_formula_sum            'Se Sn0.9816'
_chemical_formula_weight         195.50
_chemical_name_common            'Tin Selenide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.64398(13)
_cell_length_b                   4.24224(5)
_cell_length_c                   4.36522(7)
_cell_measurement_temperature    705(5)
_cell_volume                     215.627(5)
_computing_structure_refinement  'Jana2006, (Petricek,2014)'
_diffrn_ambient_temperature      705(5)
_diffrn_detector_type            'Image plate'
_diffrn_measurement_device_type  BL44B2
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron,monochromatic
_diffrn_radiation_wavelength     0.50021
_diffrn_source_type              'Spring8, BL44B2 beamline'
_exptl_absorpt_coefficient_mu    11.023
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.022
_exptl_crystal_F_000             332.3
_pd_char_colour                  metallic_grey
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        77.970
_pd_meas_2theta_range_min        0.010
_pd_meas_number_of_points        7797
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        34.48
_pd_proc_2theta_range_min        4.02
_pd_proc_ls_background_function
'Manual background combined with 8 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0180
_pd_proc_ls_prof_wR_expected     0.0131
_pd_proc_ls_prof_wR_factor       0.0237
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   1.81
_refine_ls_number_constraints    0
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.0114
_refine_ls_shift/su_mean         0.0021
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0132
_refine_ls_wR_factor_gt          0.0128
_cod_data_source_file            gw5043sup1.cif
_cod_data_source_block           705
_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/IUCr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2107508--2107520.cif.
;
_cod_original_formula_sum        'Se1 Sn0.9816'
_cod_database_code               2107517
_cod_database_fobs_code          2107517