Li~4~Ge~2~B as a new derivative of the Mo~2~B~5~ and Li~5~Sn~2~ structure types
Pavlyuk, Volodymyr; Ciesielski, Wojciech; Rozdzynska-Kielbik, Beata; Dmytriv, Grygoriy; Ehrenberg, Helmut; Acta Crystallographica Section C 72 (2016) 561–565; doi:10.1107/S2053229616009384

data_2020535
_publ_section_title
;
 Li~4~Ge~2~B as a new derivative of the Mo~2~B~5~ and Li~5~Sn~2~ structure
 types
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              561
_journal_page_last               565
_journal_paper_doi               10.1107/S2053229616009384
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Li4 Ge2 B'
_chemical_formula_moiety         '2(Ge), B, 4(Li)'
_chemical_formula_sum            'B Ge2 Li4'
_chemical_formula_weight         183.79
_chemical_name_systematic
;
Tetralithium digermanium boride
;
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_symmetry_space_group_name_Hall  'R 3 -2"'
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_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
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_diffrn_reflns_limit_l_min       -25
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_exptl_absorpt_correction_T_max  0.859
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'metallic dark grey'
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_exptl_crystal_density_method    volumetric
_exptl_crystal_description       plate
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_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.45(11)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         287
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_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0223
_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^)+0.0090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0469
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3179sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020535.cif.'
_cod_original_cell_volume        315.63(5)
_cod_database_code               2020535
_cod_database_fobs_code          2020535
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_shelx_res_checksum              88503