Crystal structure and chemical bonding of the intermetallic Zintl phase Yb11AlSb9.
Kastbjerg, Sofie; Uvarov, Catherine A.; Kauzlarich, Susan M.; Chen, Yu-Sheng; Nishibori, Eiji; Spackman, Mark A.; Iversen, Bo Brummerstedt; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10347–10353; doi:10.1039/c2dt30278k

data_7030267
_publ_section_title
;
 Crystal structure and chemical bonding of the intermetallic Zintl phase
 Yb11AlSb9.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10347
_journal_page_last               10353
_journal_paper_doi               10.1039/c2dt30278k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'Al2 Sb18 Yb22'
_chemical_formula_weight         6052.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   notdet
_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            4
_cell_length_a                   11.7383(4)
_cell_length_b                   12.3600(4)
_cell_length_c                   16.6796(6)
_cell_measurement_temperature    15(2)
_cell_volume                     2419.97(14)
_computing_cell_refinement       'SAINT+ (Bruker AXS, 2008)'
_computing_data_collection       'APEX II (Bruker AXS, 2008)'
_computing_data_reduction
;
SAINT+ (Bruker AXS, 2008)
SADABS (Sheldrick, 2008)
SORTAV (Blessing, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      10(2)
_diffrn_detector_area_resol_mean 12.01
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker d8 diffractometer'
_diffrn_measurement_method       \f-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44280
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            20527
_diffrn_reflns_theta_full        36.35
_diffrn_reflns_theta_max         36.35
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.768
_exptl_absorpt_correction_T_max  0.6680
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    8.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          40
_exptl_crystal_size_mid          30
_exptl_crystal_size_min          15
_refine_diff_density_max         4.012
_refine_diff_density_min         -10.606
_refine_diff_density_rms         1.454
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         20527
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.391
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.003
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                19605
_reflns_number_total             20527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30278k.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               7030267