Real structure of Ge4Bi2Te7: refinement on diffuse scattering data with the 3D-ΔPDF method
Urban, Philipp; Simonov, Arkadiy; Weber, Thomas; Oeckler, Oliver; Journal of Applied Crystallography 48 (2015) 200–; doi:10.1107/S1600576714027824

data_2300497
_publ_section_title
;
 Real structure of Ge4Bi2Te7: refinement on diffuse scattering data with
 the 3D-\DPDF method
;
_journal_coeditor_code           PD5049SUP1
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              200
_journal_paper_doi               10.1107/S1600576714027824
_journal_volume                  48
_journal_year                    2015
_chemical_formula_sum            'Bi1.09 Ge2.37 Te4'
_chemical_formula_weight         910.23
_chemical_name_common            'germanium bismuth telluride'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     model
_atom_sites_solution_secondary   none
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.055(2)
_cell_length_b                   6.055(2)
_cell_length_c                   6.055(2)
_cell_measurement_reflns_used    410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.0755
_cell_measurement_theta_min      3.9105
_cell_volume                     221.99(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            FReLoN2k
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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     0.47686
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1161
_diffrn_reflns_theta_full        24.15
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         3.91
_diffrn_source_type              'ESRF beamline ID11'
_exptl_absorpt_coefficient_mu    14.629
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    6.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.660
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         49
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0052P)^2^+0.0547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0183
_refine_ls_wR_factor_ref         0.0191
_reflns_number_gt                47
_reflns_number_total             49
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pd5049sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the way multiline values are recorded in the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_cell_volume        222.0(2)
_cod_database_code               2300497
_cod_database_fobs_code          2300497
_publcif_datablock.id            {f2f74bf6-eabf-4192-afd0-c45a172ea15a}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n