Crystal Structure and Physical Properties of Polymorphs of LnAlB4(Ln = Yb, Lu)
Macaluso, Robin T.; Nakatsuji, Satoru; Kuga, Kentaro; Thomas, Evan Lyle; Machida, Yo; Maeno, Yoshiteru; Fisk, Zachary; Chan, Julia Y.; Chemistry of Materials 19 (2007) 1918–; doi:10.1021/cm062244+

data_4002012
_publ_section_title
;
 Crystal Structure and Physical Properties of Polymorphs of LnAlB4(Ln =
 Yb, Lu)
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1918
_journal_paper_doi               10.1021/cm062244+
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'Yb Al B4'
_chemical_formula_sum            'Al B4 Yb'
_chemical_formula_weight         243.26
_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            4
_cell_length_a                   5.9220(2)
_cell_length_b                   11.4730(3)
_cell_length_c                   3.5060(5)
_cell_measurement_temperature    298(2)
_cell_volume                     238.21(4)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ' \w scans \k offsets'
_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  0.1817
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3856
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    29.414
_exptl_absorpt_correction_T_max  0.3210
_exptl_absorpt_correction_T_min  0.3210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate-shaped fragment'
_exptl_crystal_F_000             309
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.406
_refine_diff_density_min         -10.539
_refine_diff_density_rms         1.089
_refine_ls_extinction_coef       0.037(4)
_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   0.996
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0530
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                519
_reflns_number_total             591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm062244%2Bsi20060915_025740.cif
_cod_data_source_block           shelxl
_cod_database_code               4002012