Li14.7Mg36.8Cu21.5Ga66: An Intermetallic Representative of a Type IV Clathrate
Qisheng Lin; John D. Corbett; Inorganic Chemistry 47 (2008) 10825–10831; doi:10.1021/ic8003245

data_4305342
_publ_contact_author_address
;Dept. of Chem.
Iowa State University
Ames, IA, 50011
;
_publ_contact_author_email       jcorbett@iastate.edu
_publ_contact_author_name        'John D. Corbett'
_publ_section_title
;
Li14.7Mg36.8Cu21.5Ga66: An Intermetallic Representative of a Type IV
Clathrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10825
_journal_page_last               10831
_journal_paper_doi               10.1021/ic8003245
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Cu21.5 Ga66 Li14.73 Mg36.77'
_chemical_formula_weight         6963.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   14.0803(4)
_cell_length_b                   14.0803(4)
_cell_length_c                   13.6252(8)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      1.67
_cell_volume                     2339.36(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14829
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    23.642
_exptl_absorpt_correction_T_max  0.0829
_exptl_absorpt_correction_T_min  0.0359
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3155
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         6.609
_refine_diff_density_min         -2.877
_refine_diff_density_rms         0.464
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          2.370
_refine_ls_shift/su_mean         0.126
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+105.1837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                1915
_reflns_number_total             2175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003245_si_002.cif
_cod_data_source_block           crystal
_cod_original_formula_sum        'Cu21.50 Ga66 Li14.73 Mg36.77'
_cod_database_code               4305342