New quaternary carbide Mg~1.52~Li~0.24~Al~0.24~C~0.86~ as a disorder derivative of the family of hexagonal close-packed (hcp) structures and the effect of structure modification on the electrochemical behaviour of the electrode
Pavlyuk, Volodymyr; Kulawik, Damian; Ciesielski, Wojciech; Pavlyuk, Nazar; Dmytriv, Grygoriy; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618002851

data_2021041
_publ_section_title
;
 New quaternary carbide Mg~1.52~Li~0.24~Al~0.24~C~0.86~ as a disorder
 derivative of the family of hexagonal close-packed (hcp) structures and
 the effect of structure modification on the electrochemical behaviour of
 the electrode
;
_journal_coeditor_code           KU3217
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618002851
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Mg1.52 Li0.24 Al0.24 C0.86'
_chemical_formula_moiety         '0.86(C), 1.52(Mg), 0.24(Al), 0.24(Li)'
_chemical_formula_sum            'C0.86 Al0.24 Li0.24 Mg1.52'
_chemical_formula_weight         55.42
_chemical_name_systematic
;
Dimagnesium lithium aluminium carbide
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           187
_space_group_name_Hall           'P -6 2'
_space_group_name_H-M_alt        'P -6 m 2'
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.1970(5)
_cell_length_b                   3.1970(5)
_cell_length_c                   5.1943(10)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.723
_cell_measurement_theta_min      3.923
_cell_volume                     45.977(13)
_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, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
WinCSD (Akselrud & Grin, 2014)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_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  0.0277
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1654
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.723
_diffrn_reflns_theta_min         3.923
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_description       plate
_exptl_crystal_F_000             27.2
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.205
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         75
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0125P)^2^+0.0327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                65
_reflns_number_total             75
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3217sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        45.977(17)
_cod_database_code               2021041
_shelx_hkl_checksum              54709
_shelx_res_checksum              94835
_cod_database_fobs_code 2021041