New Fe-based layered telluride Fe3-δAs1-yTe2: synthesis, crystal structure and physical properties.
Verchenko, Valeriy Yu; Sokolov, Sergei S.; Tsirlin, Alexander A.; Sobolev, Alexey V.; Presniakov, Igor A.; Bykov, Mikhail A.; Kirsanova, Maria A.; Shevelkov, Andrei V.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16938–16947; doi:10.1039/c6dt02721k

data_7040680
_publ_section_title
;
 New Fe-based layered telluride Fe3-\dAs1-yTe2: synthesis, crystal
 structure and physical properties.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16938
_journal_page_last               16947
_journal_paper_doi               10.1039/c6dt02721k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'As0.96 Fe2.643 Te2'
_chemical_formula_weight         474.7
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           'Jana2006 Version : 25/10/2015'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.910520(7)
_cell_length_b                   3.910520(7)
_cell_length_c                   17.15815(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    963
_cell_measurement_theta_max      38.001
_cell_measurement_theta_min      1.000
_cell_volume                     227.2323(8)
_diffrn_ambient_temperature      963
_diffrn_detector_type            'Si (111) crystal analyzer'
_diffrn_measurement_device
;
HRPXRD diffractometer at the ID31 beam line (ESRF)
;
_diffrn_measurement_method       Debye-Scherrer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.39996
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    4.944
_exptl_crystal_density_diffrn    6.9383
_exptl_crystal_F_000             409
_pd_instr_location
;
High-resolution powder diffractometer instrument belonging to the 
ID31 beam line at the 
European Synchrotron Radiation Facility (ESRF), Grenoble, France.
;
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        38.001
_pd_meas_2theta_range_min        1.000
_pd_meas_number_of_points        37002
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        38.001
_pd_proc_2theta_range_min        1
_pd_proc_ls_background_function  '15 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Lorentzian
_pd_proc_ls_prof_R_factor        0.1100
_pd_proc_ls_prof_wR_expected     0.0998
_pd_proc_ls_prof_wR_factor       0.1350
_pd_proc_wavelength              0.39996
_refine_diff_density_max         1.22
_refine_diff_density_min         -2.09
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_number_constraints    0
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.0494
_refine_ls_shift/su_mean         0.0021
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0342
_refine_ls_wR_factor_gt          0.0325
_cod_data_source_file            c6dt02721k1.cif
_cod_data_source_block           global
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040680--7040681.cif.
;
_cod_original_cell_volume        227.2323(7)
_cod_original_sg_symbol_Hall     '-P 6c;-2c'
_cod_database_code               7040680