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_4302188
_publ_section_title
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Synthesis, Structure and Charge Transport Properties of Yb5Al2Sb6: A Zintl
Phase with Incomplete Electron Transfer
;
_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_sum            'Al2 Sb6 Sr0.85 Yb4.15'
_chemical_formula_weight         1572.78
_chemical_name_common            Sr0.85Yb4.15Al2Sb6
_chemical_name_systematic
;
 ?
;
_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                   7.3313(15)
_cell_length_b                   23.118(5)
_cell_length_c                   4.4497(9)
_cell_measurement_reflns_used    8824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.70
_cell_measurement_theta_min      2.81
_cell_volume                     754.2(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  'Btuker 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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9843
_diffrn_reflns_theta_full        33.32
_diffrn_reflns_theta_max         33.32
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    39.041
_exptl_absorpt_correction_T_max  0.6751
_exptl_absorpt_correction_T_min  0.2322
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1309
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.927
_refine_diff_density_min         -3.218
_refine_diff_density_rms         0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0458P)^2^+9.9807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                1530
_reflns_number_total             1617
_reflns_threshold_expression     I>4u(I)
_cod_data_source_file            ic900035a_si_003.cif
_cod_data_source_block           Sr0.85Yb4.15Al2Sb6
_cod_depositor_comments
;
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               4302188