Structure cristalline du composé intermétallique Ni~18~Ge~12~
Kars, Mohammed; Herrero, Adrian Gómez; Roisnel, Thierry; Rebbah, Allaoua; Otero-Diáz, L. Carlos; Acta Crystallographica Section E 71 (2015) 318–320; doi:10.1107/S2056989015003680

data_2240468
_publ_section_title
;
 Structure cristalline du compos\'e interm\'etallique Ni~18~Ge~12~
;
_journal_coeditor_code           RU2062
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              318
_journal_page_last               320
_journal_paper_doi               10.1107/S2056989015003680
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Ni18.06 Ge11.87'
_chemical_formula_moiety         'Ge11.87 Ni18.06'
_chemical_formula_sum            'Ge11.87 Ni18.06'
_chemical_formula_weight         1921.88
_chemical_name_systematic
;
Octadecanickel dodecagermanide
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.6585(13)
_cell_length_b                   6.6585(13)
_cell_length_c                   9.962(3)
_cell_measurement_reflns_used    962
_cell_measurement_temperature    105
_cell_measurement_theta_max      39.82
_cell_measurement_theta_min      4.08
_cell_volume                     382.50(16)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2009)
;
_computing_publication_material
;
JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_structure_refinement
;
JANA2000 (Pet\<r\'i\<cek <i>et al.</i>, 2000)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      105
_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  0.1068
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3412
_diffrn_reflns_theta_full        40.23
_diffrn_reflns_theta_max         40.23
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    44.477
_exptl_absorpt_correction_T_max  0.1597
_exptl_absorpt_correction_T_min  0.0466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.339
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.02
_refine_diff_density_min         -1.54
_refine_ls_abs_structure_details
;
Flack (1983), 341 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.38(12)
_refine_ls_extinction_coef       20E1(4)
_refine_ls_extinction_method
;
B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_ref   1.26
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_reflns         837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                393
_reflns_number_total             837
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ru2062sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        382.49(15)
_cod_database_code               2240468
_cod_database_fobs_code          2240468