Investigation in the Binary System Yb-Ga: Crystal Structure of the Ga-Rich Compound YbGa3.34
Monique Tillard; Claude Belin; Inorganic Chemistry 48 (2009) 9250–9257; doi:10.1021/ic901059q

data_4303252
_publ_contact_author_address
;
Agr\'egats, Interfaces, Mat\'eriaux pour l'\'Energie
Institut Charles Gerhardt, UMR 5253 CNRS UM2, CC1502,
Universit\'e de Montpellier 2, Sciences et Techniques du Languedoc, 
2 Place Eug\`ene Bataillon, 34095 Montpellier Cedex 5 
France
;
_publ_contact_author_email       mtillard@univ-montp2.fr
_publ_contact_author_fax         '33 (0)467 14 33 04  '
_publ_contact_author_name        'Monique TILLARD'
_publ_contact_author_phone       '33 (0)467 14 48 97  '
_publ_section_title
;
Investigation in the Binary System Yb-Ga: Crystal Structure of the
Ga-Rich Compound YbGa3.34
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9250
_journal_page_last               9257
_journal_paper_doi               10.1021/ic901059q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Ga4 Yb'
_chemical_formula_sum            'Ga4 Yb'
_chemical_formula_weight         451.92
_chemical_name_common            ytterbium-gallium
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.05(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.129(2)
_cell_length_b                   6.1096(14)
_cell_length_c                   6.097(2)
_cell_measurement_reflns_used    2678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.14
_cell_measurement_theta_min      3.82
_cell_volume                     199.58(14)
_computing_cell_refinement       'CrysAlisRed 171 Oxford Diffraction, 2004'
_computing_data_collection       'CrysAlis 171 Oxford Diffraction, 2004'
_computing_data_reduction        'CrysAlisRed 171 Oxford Diffraction, 2004'
_computing_molecular_graphics    'ORTEP-3 for Windows v.1.075, Farrugia 2002'
_computing_publication_material  'WinGX, Farrugia 1999'
_computing_structure_refinement  'SHELXL-97, Sheldrick, 1997'
_computing_structure_solution    'SHELXS-97, Sheldrick, 1997'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2678
_diffrn_reflns_theta_full        34.14
_diffrn_reflns_theta_max         34.14
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    49.603
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The reflections were corrected for absorption effects using the SCALE3ABS 
numerical procedure included in the CrysAlis RED software.
;
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    7.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.945
_refine_diff_density_min         -5.155
_refine_diff_density_rms         0.729
_refine_ls_extinction_coef       0.0036(9)
_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   1.281
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0000P)^2^+45.2617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                431
_reflns_number_total             445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901059q_si_001_3.cif
_cod_data_source_block           YbGa4
_cod_original_cell_volume        199.6(1)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4303252