Temperature dependent resonant X-ray diffraction of single-crystalline Ge2Sb2Te5
Urban, Philipp; Schneider, Matthias N.; Erra, Loredana; Welzmiller, Simon; Fahrnbauer, Felix; Oeckler, Oliver; CrystEngComm 15 (2013) 4823–; doi:10.1039/c3ce26956f

data_7215143
_publ_section_title
;
 Temperature dependent resonant X-ray diffraction of single-crystalline
 Ge2Sb2Te5
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4823
_journal_paper_doi               10.1039/c3ce26956f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'Ge2 Sb2 Te5'
_chemical_formula_weight         1026.7
_chemical_name_common            'germanium antimony telluride'
_chemical_name_systematic        ' ?'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_method           'Jana2006 Version : 01/07/2011'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.2434(3)
_cell_length_b                   4.2434(3)
_cell_length_c                   17.389(2)
_cell_measurement_radiation      'Cu K\a'
_cell_measurement_reflns_used    308
_cell_measurement_temperature    589(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      8
_cell_volume                     271.16(4)
_computing_cell_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      589(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            FReLoN2k
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Heavy duty (Huber)'
_diffrn_measurement_method       oscillation
_diffrn_measurement_specimen_support 'quartz capillary'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40681
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         18.25
_diffrn_reflns_theta_min         0.68
_diffrn_source_type              'ESRF beamline ID11'
_exptl_absorpt_coefficient_mu    5.09
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_correction_T_min  0.6011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS and XPREP'
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    6.285
_exptl_crystal_description       platelet
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.46
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_number_constraints    7
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_refine_ls_number_reflns         466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000225F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                286
_reflns_number_total             466
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c3ce26956f_8.cif
_cod_data_source_block
;
;
_cod_original_cell_volume        271.16(6)
_cod_original_sg_symbol_Hall     '-P 3;-2"'
_cod_database_code               7215143