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_4304361
_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            'Cu14.5 Ga7.61 Mg0.5 Sc4'
_chemical_formula_weight         1643.82
_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                   8.3108(17)
_cell_length_b                   21.719(4)
_cell_length_c                   8.3004(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1498.2(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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4725
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    35.149
_exptl_crystal_density_diffrn    7.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2986
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.00036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0301P)^2^+27.7198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                976
_reflns_number_total             1042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701853c-file004.cif
_cod_data_source_block           cmmm
_cod_original_formula_sum        'Cu14.50 Ga7.61 Mg0.50 Sc4'
_cod_database_code               4304361