Synthesis, crystal structure and hydrogenation properties of Mg<sub><i>x</i></sub>Li<sub>3 - <i>x</i></sub>B<sub>48 - <i>y</i></sub> (<i>x</i> = 1.11, <i>y</i> = 0.40).
Pavlyuk, Nazar; Milashius, Viktoria; Kordan, Vasyl; Pavlyuk, Volodymyr; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 10–13; doi:10.1107/S2056989023009969

data_2022959
_publ_section_title
;
 Synthesis, crystal structure and hydrogenation properties of
 Mg<sub><i>x</i></sub>Li<sub>3&#xa0;-&#xa0;<i>x</i></sub>B<sub>48&#xa0;-&#xa0;<i>y</i></sub>
 (<i>x</i> = 1.11, <i>y</i> = 0.40).
;
_journal_coeditor_code           NU2001
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              10
_journal_page_last               13
_journal_paper_doi               10.1107/S2056989023009969
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'Mg1.11 Li1.89 B47.60'
_chemical_formula_moiety         'B47.60 Li1.89 Mg1.11'
_chemical_formula_sum            'B47.6 Li1.89 Mg1.11'
_chemical_formula_weight         554.61
_chemical_name_systematic
;
Magnesium lithium boride (1.11/1.89/47.60)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1905(6)
_cell_length_b                   10.1905(6)
_cell_length_c                   14.4709(10)
_cell_measurement_reflns_used    1506
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.437
_cell_measurement_theta_min      2.451
_cell_volume                     1502.75(16)
_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
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3441
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_description       prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0462P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                1506
_reflns_number_total             1721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nu2001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022959.cif.'
_cod_original_cell_volume        1502.7(2)
_cod_original_formula_sum        'B47.60 Li1.89 Mg1.11'
_cod_database_code               2022959
_cod_database_fobs_code          2022959
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              81656
_shelx_res_checksum              49367