The Proof is in the Powder: Revealing Structural Peculiarities in the Yb3Rh4Sn13 Structure Type
Oswald, Iain W.H.; Rai, Binod K.; McCandless, Gregory T.; Morosan, Emilia; Chan, Julia; CrystEngComm  (2017) –; doi:10.1039/C7CE00419B

data_7228086
_publ_section_title
;
 The Proof is in the Powder: Revealing Structural Peculiarities in the
 Yb3Rh4Sn13 Structure Type
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00419B
_journal_year                    2017
_chemical_formula_moiety         'Ge13 Ir4 Lu3'
_chemical_formula_sum            'Ge13 Ir4 Lu3'
_chemical_formula_weight         2237.38
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d'
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-27 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.764(3)
_cell_length_b                   17.764(3)
_cell_length_c                   17.822(4)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.24
_cell_volume                     5623.9(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker for Windows (Palmer, 2014)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL Intrinsic Phasing (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa D8 Quest CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         2.293
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    85.792
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_correction_T_min  0.0043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Krause, Herbst-Irmer, Sheldrick, & Stalke;  J. Appl. Cryst. 2015, 48,
3-10)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.570
_exptl_crystal_description       fragment
_exptl_crystal_F_000             14992
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.441
_refine_diff_density_min         -3.657
_refine_diff_density_rms         0.663
_refine_ls_extinction_coef       0.000052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+229.8892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1671
_reflns_number_total             2294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00419b2.cif
_cod_data_source_block           scd0906_muR
_cod_original_cell_volume        5624(2)
_cod_database_code               7228086
_publcif_datablock.id            {f2d54345-305e-4bad-bbf3-6146cd58ff9a}
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.042
_shelx_estimated_absorpt_t_max   0.099
_shelx_res_checksum              2584
_shelx_hkl_checksum              46007