MgMn~4~Ga~18~: a novel three-shell gallium cluster structure
Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Chumak, Ihor; Indris, Sylvio; Schwarz, Bjoern; Ehrenberg, Helmut; Acta Crystallographica, Section C 78 (2022) 455–461; doi:10.1107/S2053229622007185

data_2022708
_publ_section_title
;
 MgMn~4~Ga~18~: a novel three-shell gallium cluster structure
;
_journal_coeditor_code           YP3224
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              455
_journal_page_last               461
_journal_paper_doi               10.1107/S2053229622007185
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'Mg Mn4 Ga18'
_chemical_formula_moiety         '2(Ga9 Mn2), Mg'
_chemical_formula_sum            'Ga18 Mg Mn4'
_chemical_formula_weight         1499.03
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
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_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
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SHELX97 (Sheldrick, 2008)
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SHELXL2014 (Sheldrick, 2015b)
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;
SHELXT2014 (Sheldrick, 2015a)
;
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_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
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_diffrn_source                   'fine-focus sealed tube'
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;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'metallic dark grey'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.410
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_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+14.5817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0823
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_cod_database_code               2022708
_shelx_hkl_checksum              59202
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