Crystal structure and physical properties of the novel ternary intermetallics URuSi3−x and U3Ru2Si7
Pasturel, M.; Pikul, A.P.; Potel, M.; Roisnel, T.; Tougait, O.; Noël, H.; Kaczorowski, D.; Journal of Solid State Chemistry 183 (2010) 1884–1890; doi:10.1016/j.jssc.2010.06.008

data_1563530
_publ_section_title
;
 Crystal structure and physical properties of the novel ternary
 intermetallics URuSi3&#x2212;x and U3Ru2Si7
;
_journal_issue                   8
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1884
_journal_page_last               1890
_journal_paper_doi               10.1016/j.jssc.2010.06.008
_journal_volume                  183
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Ru1 Si3 U1'
_chemical_formula_sum            'Ru Si3 U'
_chemical_formula_weight         423.37
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-07-21T11:39:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            18
_cell_length_a                   12.1080(10)
_cell_length_b                   12.1080(10)
_cell_length_c                   9.8100(10)
_cell_measurement_reflns_used    15132
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.106
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     1438.2(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.653926E-1
_diffrn_orient_matrix_UB_12      -0.504437E-1
_diffrn_orient_matrix_UB_13      -0.4397E-3
_diffrn_orient_matrix_UB_21      -0.197196E-1
_diffrn_orient_matrix_UB_22      0.260991E-1
_diffrn_orient_matrix_UB_23      -0.935964E-1
_diffrn_orient_matrix_UB_31      0.464309E-1
_diffrn_orient_matrix_UB_32      -0.599597E-1
_diffrn_orient_matrix_UB_33      -0.403705E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33817
_diffrn_reflns_theta_full        42.09
_diffrn_reflns_theta_max         42.09
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    56.158
_exptl_absorpt_correction_T_max  0.3659
_exptl_absorpt_correction_T_min  0.1333
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        (see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    8.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         7.781
_refine_diff_density_min         -7.162
_refine_diff_density_rms         0.944
_refine_ls_extinction_coef       0.00032(3)
_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   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+31.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                1796
_reflns_number_total             2818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1884.cif
_cod_data_source_block           urusi3
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               1563530