Crystal, electronic structure and hydrogenation properties of the Mg<sub>5.57</sub>Ni<sub>16</sub>Ge<sub>7.43</sub> cluster phase with a new type of polyhedron.
Pavlyuk, Nazar; Dmytriv, Grygoriy; Bondaruk, Alina; Ciesielski, Wojciech; Pavlyuk, Volodymyr; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624003140

data_2312475
_publ_section_title
;
 Crystal, electronic structure and hydrogenation properties of the
 Mg<sub>5.57</sub>Ni<sub>16</sub>Ge<sub>7.43</sub> cluster phase with a
 new type of polyhedron.
;
_journal_coeditor_code           YP3234
_journal_issue                   5
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624003140
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'Mg5.57 Ni16 Ge7.43'
_chemical_formula_moiety         'Ge29.70 Ni64, 22.296(Mg)'
_chemical_formula_sum            'Ge29.7 Mg22.3 Ni64'
_chemical_formula_weight         6454.98
_chemical_name_systematic
;
Magnesium nickel germanide
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.5036(6)
_cell_length_b                   11.5036(6)
_cell_length_c                   11.5036(6)
_cell_measurement_reflns_used    131
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.331
_cell_measurement_theta_min      3.067
_cell_volume                     1522.30(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELX97 (Sheldrick, 1997)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12619
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         3.067
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    33.855
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    7.041
_exptl_crystal_description       prism
_exptl_crystal_F_000             3010.1
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0125
_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^)+35.3811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0266
_refine_ls_wR_factor_ref         0.0282
_reflns_number_gt                120
_reflns_number_total             131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3234sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1522.3(2)
_cod_original_formula_sum        'Ge29.70 Mg22.30 Ni64'
_cod_database_code               2312475
_shelx_hkl_checksum              6703
_shelx_res_checksum              46702
_cod_database_fobs_code 2312475