Synthesis, Structure, and Bonding of Sc4MgxCu15-xGa~7.5 (x= 0, 0.5). Two Incommensurately Modulated Scandium Substitution Derivatives of Cubic Mg2Cu6Ga5
Qisheng Lin; Sven Lidin; John D. Corbett; Inorganic Chemistry 47 (2008) 1020–1029; doi:10.1021/ic701853c

data_4304360
_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
;
Synthesis, Structure, and Bonding of Sc4MgxCu15-xGa~7.5 (x= 0, 0.5).
Two Incommensurately Modulated Scandium Substitution Derivatives of Cubic
Mg2Cu6Ga5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1020
_journal_page_last               1029
_journal_paper_doi               10.1021/ic701853c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Cu14.76 Ga7.51 Sc4'
_chemical_formula_weight         1640.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3138(17)
_cell_length_b                   21.729(4)
_cell_length_c                   8.2981(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1499.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4729
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    35.280
_exptl_crystal_density_diffrn    7.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2979
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+39.1825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                943
_reflns_number_total             1041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701853c-file003.cif
_cod_data_source_block           cmmm
_cod_database_code               4304360