Anisotropic Transport and Magnetic Properties of Ternary Uranium Antimonides U3ScSb5and U3TiSb5
Mar, Arthur; Tougait, Olivier; Potel, Michel; Noël, Henri; Lopes, Elsa B.; Chemistry of Materials 18 (2006) 4533–; doi:10.1021/cm061281y

data_4001582
_publ_section_title
;
 Anisotropic Transport and Magnetic Properties of Ternary Uranium
 Antimonides U3ScSb5and U3TiSb5
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4533
_journal_paper_doi               10.1021/cm061281y
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Sb5 Sc1 U3'
_chemical_formula_sum            'Sb5 Sc U3'
_chemical_formula_weight         1367.8
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_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      2.2
_audit_creation_date             2005-12-02T11:21:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.2145(2)
_cell_length_b                   9.2145(2)
_cell_length_c                   6.1938(2)
_cell_measurement_reflns_used    6952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.106
_cell_measurement_theta_min      2.546
_cell_measurement_wavelength     0.71073
_cell_volume                     455.44(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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 Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.763989E-1
_diffrn_orient_matrix_UB_12      -0.108186E-1
_diffrn_orient_matrix_UB_13      -0.121321
_diffrn_orient_matrix_UB_21      -0.953989E-1
_diffrn_orient_matrix_UB_22      -0.392652E-1
_diffrn_orient_matrix_UB_23      0.103934
_diffrn_orient_matrix_UB_31      0.276714E-1
_diffrn_orient_matrix_UB_32      0.11851
_diffrn_orient_matrix_UB_33      0.233606E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2456
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9117
_diffrn_reflns_theta_full        40
_diffrn_reflns_theta_max         40
_diffrn_reflns_theta_min         4.42
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    68.312
_exptl_absorpt_correction_T_max  0.1861
_exptl_absorpt_correction_T_min  0.0548
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        (see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.068
_refine_diff_density_max         5.065
_refine_diff_density_min         -3.294
_refine_diff_density_rms         0.681
_refine_ls_extinction_coef       0.0139(7)
_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     14
_refine_ls_number_reflns         546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0000P)^2^+4.4214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                506
_reflns_number_total             546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm061281ysi20060601_051604.cif
_cod_data_source_block           uscsb
_cod_database_code               4001582