Crystal structure and physical properties of indium flux grown RE2AuSi3 (RE = Eu, Yb)
Sarkar, Sumanta; Gutmann, Matthias J.; Peter, Sebastian C.; CrystEngComm 15 (2013) 8006–; doi:10.1039/c3ce41198b

data_7211070
_publ_section_title
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 Crystal structure and physical properties of indium flux grown RE2AuSi3
 (RE = Eu, Yb)
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              8006
_journal_paper_doi               10.1039/c3ce41198b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'Au0.98 Si3.02 Yb2'
_chemical_formula_weight         624.15
_chemical_name_systematic
;
 ?
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_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   8.2003(16)
_cell_length_b                   14.187(3)
_cell_length_c                   16.869(3)
_cell_measurement_reflns_used    14628
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.5
_cell_measurement_theta_min      3.8
_cell_volume                     1962.5(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3620
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14628
_diffrn_reflns_theta_full        45.52
_diffrn_reflns_theta_max         45.52
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    68.181
_exptl_absorpt_correction_T_max  0.004
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    8.450
_exptl_crystal_density_meas      8.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4174
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.08
_refine_diff_density_max         9.737
_refine_diff_density_min         -6.506
_refine_diff_density_rms         0.699
_refine_ls_extinction_coef       0.000021(5)
_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   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                1313
_reflns_number_total             2092
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41198b.txt
_cod_data_source_block           Yb2AuSi3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7211070