New Structure Type in the Mixed-Valent Compound YbCu4Ga8
Udumula Subbarao; Matthias J. Gutmann; Sebastian C. Peter; Inorganic Chemistry 52 (2013) 2219–2227; doi:10.1021/ic302688n

data_4333948
_publ_section_title
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 New Structure Type in the Mixed-Valent Compound YbCu4Ga8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2219
_journal_page_last               2227
_journal_paper_doi               10.1021/ic302688n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Cu4 Ga8 Yb'
_chemical_formula_weight         984.96
_chemical_name_systematic
;
 ?
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_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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            6
_cell_length_a                   8.6529(4)
_cell_length_b                   8.6529(4)
_cell_length_c                   15.4650(10)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      2.63
_cell_volume                     1157.91(11)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3730
_diffrn_reflns_theta_full        32.09
_diffrn_reflns_theta_max         32.09
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    50.066
_exptl_absorpt_correction_T_max  0.1886
_exptl_absorpt_correction_T_min  0.0155
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    8.473
_exptl_crystal_description       block
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.951
_refine_diff_density_min         -3.578
_refine_diff_density_rms         0.618
_refine_ls_extinction_coef       0.00081(13)
_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   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         628
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+49.4520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                230
_reflns_number_total             628
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302688n_si_002_2.cif
_cod_data_source_block           YbCu4Ga8_Superstructure_XRD_298K
_cod_database_code               4333948