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_4303250
_publ_contact_author_address
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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
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_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
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Investigation in the Binary System Yb-Ga: Crystal Structure of the
Ga-Rich Compound YbGa3.34
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_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         'Ga17.81 Yb5.34'
_chemical_formula_sum            'Ga17.81 Yb5.34'
_chemical_formula_weight         2165.76
_chemical_name_common            'Ga3.34 Yb'
_chemical_name_systematic        ytterbium-gallium
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I 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            1
_cell_length_a                   4.2049(4)
_cell_length_b                   4.3320(5)
_cell_length_c                   25.691(3)
_cell_measurement_reflns_used    15975
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.50
_cell_measurement_theta_min      3.17
_cell_volume                     467.98(9)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            15975
_diffrn_reflns_theta_full        34.50
_diffrn_reflns_theta_max         34.50
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    51.477
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.03
_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    7.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             925
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.784
_refine_diff_density_min         -3.021
_refine_diff_density_rms         0.596
_refine_ls_extinction_coef       0.00080(19)
_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   1.270
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         611
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0256P)^2^+56.3267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                582
_reflns_number_total             611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901059q_si_001_1.cif
_cod_data_source_block           YbGa3.34
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_Hall     '-I 2 2 '
_cod_database_code               4303250