New cubic cluster phases in the Mg‒Ni‒Ga system
Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Rozdzynska-Kielbik, Beata; Cichowicz, Grzegorz; Cyranski, Michał K.; Chumak, Ihor; Ehrenberg, Helmut; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620006423

data_2108617
_publ_section_title
;
 New cubic cluster phases in the Mg--Ni--Ga system
;
_journal_coeditor_code           RA5078SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620006423
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'Ga105.3 Mg69.48 Ni48'
_chemical_formula_weight         11847.42
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-03 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8621(6)
_cell_length_b                   19.8621(6)
_cell_length_c                   19.8621(6)
_cell_measurement_reflns_used    606
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.201
_cell_measurement_theta_min      1.776
_cell_volume                     7835.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30711
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.201
_diffrn_reflns_theta_min         1.776
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    23.630
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    5.021
_exptl_crystal_description       prism
_exptl_crystal_F_000             10883.9
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.000013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+96.2159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                606
_reflns_number_total             828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ra5078sup1.cif
_cod_data_source_block           Mg9Ni6Ga14
_cod_original_cell_volume        7835.7(7)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Ga105.30 Mg69.48 Ni48'
_cod_database_code               2108617
_publcif_datablock.id            {7149c717-11da-4192-8c42-ab3c292a111d}
_shelx_shelxl_version_number     2014/7
_cod_database_fobs_code 2108617