Quaternary Aluminum Silicides Grown in Al Flux: RE5Mn4Al23-xSix (RE = Ho, Er, Yb) and Er44Mn55(AlSi)237
Nicholas P. Calta; Mercouri G. Kanatzidis; Inorganic Chemistry 52 (2013) 9931–9940; doi:10.1021/ic401659y

data_4335913
_publ_section_title
;
 Quaternary Aluminum Silicides Grown in Al Flux: RE5Mn4Al23-xSix (RE = Ho,
 Er, Yb) and Er44Mn55(AlSi)237
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9931
_journal_page_last               9940
_journal_paper_doi               10.1021/ic401659y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Al15.1 Mn4 Si7.9 Yb5'
_chemical_formula_weight         1714.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   none
_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                   11.3860(6)
_cell_length_b                   11.3860(6)
_cell_length_c                   4.0297(2)
_cell_measurement_reflns_used    3280
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      1.79
_cell_volume                     522.41(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5163
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    25.552
_exptl_absorpt_correction_T_max  0.6826
_exptl_absorpt_correction_T_min  0.3727
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Red32
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    5.449
_exptl_crystal_description       plate
_exptl_crystal_F_000             757
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.0023(2)
_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   1.196
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0187P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                437
_reflns_number_total             469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401659y_si_001_4.cif
_cod_data_source_block           Ybtetragonal
_cod_original_formula_sum        'Al15.10 Mn4 Si7.90 Yb5'
_cod_database_code               4335913