A new ternary derivative of the Laves phases in the Mg-Co-Ga system.
Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Ciesielski, Wojciech; Rozdzynska-Kielbik, Beata; Indris, Sylvio; Ehrenberg, Helmut; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) –; doi:10.1107/S2052520623004511

data_2312139
_publ_section_title
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 A new ternary derivative of the Laves phases in the Mg-Co-Ga system.
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_journal_issue                   4
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623004511
_journal_volume                  79
_journal_year                    2023
_chemical_formula_moiety         'Co3 Ga1.22, 0.43(Ga), 8.037(Co), 5.381(Mg)'
_chemical_formula_sum            'Co Ga0.15 Mg0.49'
_chemical_formula_weight         81.45
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            11
_cell_length_a                   4.9296(2)
_cell_length_b                   4.9296(2)
_cell_length_c                   12.0744(7)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.853
_cell_measurement_theta_min      5.065
_cell_volume                     254.11(2)
_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, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.853
_diffrn_reflns_theta_min         5.065
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    22.043
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    5.855
_exptl_crystal_density_meas      5.87(3)
_exptl_crystal_density_method    volumetric
_exptl_crystal_description       prism
_exptl_crystal_F_000             413.6
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         97
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+5.5112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                81
_reflns_number_total             97
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ra5132sup1.cif
_cod_data_source_block           III-Mg0.49CoGa0.15
_cod_original_cell_volume        254.11(3)
_cod_original_formula_sum        'Co1 Ga0.15 Mg0.49'
_cod_database_code               2312139
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_cod_database_fobs_code 2312139