Une surstructure de α-Ge, type diamant, induite par un dopage d'antimoine
Herrero, Adrian Gómez; Hammoudi, Lamia; Kars, Mohammed; Roisnel, Thierry; Otero-Diáz, L. Carlos; Acta Crystallographica Section E 73 (2017) 654–657; doi:10.1107/S2056989017004996

data_2242101
_publ_section_title
;
 Une surstructure de \a-Ge, type diamant, induite par un dopage
 d'antimoine
;
_journal_coeditor_code           VN2127
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              654
_journal_page_last               657
_journal_paper_doi               10.1107/S2056989017004996
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Ge0.9375 Sb0.0725'
_chemical_formula_moiety         'Ge0.9375 Sb0.0725'
_chemical_formula_sum            'Ge0.9375 Sb0.0725'
_chemical_formula_weight         4921.1
_chemical_name_systematic
;
Antimony-doped germanium
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            64
_cell_length_a                   11.276(4)
_cell_length_b                   11.276(4)
_cell_length_c                   11.276(4)
_cell_measurement_reflns_used    568
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      3.13
_cell_volume                     1433.7(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
APEX2 (Bruker, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2009)
;
_computing_publication_material
;
<i>JANA2000</i> (Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_structure_refinement
;
<i>JANA2000</i> (Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_structure_solution
;
<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0801
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    33.032
_exptl_absorpt_correction_T_max  0.0051
_exptl_absorpt_correction_T_min  0.00082
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
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'  99 of Friedel pairs used in the refinement'
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_refine_ls_extinction_method
;
B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_ref   1.79
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_refine_ls_number_reflns         229
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0869
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_reflns_threshold_expression     I>3\s(I)
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_cod_original_cell_volume        1433.6(10)
_cod_database_code               2242101
_cod_database_fobs_code 2242101