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_4333949
_publ_section_title
;
 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_moiety         'Cu4 Ga8 Yb'
_chemical_formula_sum            'Cu4 Ga8 Yb'
_chemical_formula_weight         985.01
_chemical_name_systematic
;
 ?
;
_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                   8.600(3)
_cell_length_b                   8.600(3)
_cell_length_c                   15.342(6)
_cell_measurement_temperature    50(2)
_cell_volume                     1134.7(7)
_computing_cell_refinement       'SXD-2001 (Gutmann, 2005)'
_computing_data_collection       'SXD-2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD-2001 (Gutmann, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      50(2)
_diffrn_measured_fraction_theta_full 0.211
_diffrn_measured_fraction_theta_max 0.212
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAU diffraction'
_diffrn_radiation_monochromator  'not applicable'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS Spallation source'
_diffrn_radiation_type           neutron
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            3537
_diffrn_reflns_theta_full        88.00
_diffrn_reflns_theta_max         88.00
_diffrn_reflns_theta_min         9.69
_exptl_absorpt_coefficient_mu    51.22
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.8045
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Gauss integration'
_exptl_crystal_density_diffrn    8.647
_exptl_crystal_F_000             610
_exptl_crystal_size_max          3.00
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          1.00
_refine_diff_density_max         6.352
_refine_diff_density_min         -6.143
_refine_diff_density_rms         0.594
_refine_ls_extinction_coef       0.000080(11)
_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   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.162
_refine_ls_shift/su_mean         0.119
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+68.4054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                3163
_reflns_number_total             3537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302688n_si_002_3.cif
_cod_data_source_block           shelxl
_cod_database_code               4333949