Synthesis, Structure and Charge Transport Properties of Yb5Al2Sb6: A Zintl Phase with Incomplete Electron Transfer
Iliya Todorov; Duck Young Chung; Linhui Ye; Arthur J. Freeman; Mercouri G. Kanatzidis; Inorganic Chemistry 48 (2009) 4768–4776; doi:10.1021/ic900035a

data_4302187
_publ_section_title
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Synthesis, Structure and Charge Transport Properties of Yb5Al2Sb6: A Zintl
Phase with Incomplete Electron Transfer
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4768
_journal_page_last               4776
_journal_paper_doi               10.1021/ic900035a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         Yb5Al2Sb6
_chemical_formula_sum            'Al2 Sb6 Yb5'
_chemical_formula_weight         1649.66
_chemical_name_common            Yb5Al2Sb6
_chemical_name_systematic
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 ?
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_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a 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            2
_cell_length_a                   7.2971(15)
_cell_length_b                   22.780(5)
_cell_length_c                   4.4115(9)
_cell_measurement_reflns_used    10280
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      3.57
_cell_volume                     733.3(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'CrystalMaker 1.3.4, 2006)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube, long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8105
_diffrn_reflns_theta_full        31.84
_diffrn_reflns_theta_max         31.84
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    42.459
_exptl_absorpt_correction_T_max  0.8973
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.018
_refine_diff_density_max         3.034
_refine_diff_density_min         -3.192
_refine_diff_density_rms         0.574
_refine_ls_extinction_coef       0.00498(18)
_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   1.139
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0253P)^2^+2.5366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                1316
_reflns_number_total             1401
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            ic900035a_si_002.cif
_cod_data_source_block           Yb5Al2Sb6
_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_database_code               4302187