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_1563529
_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_formula_sum            'Ru2 Si7 U3'
_chemical_formula_weight         1112.86
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0630(10)
_cell_length_b                   24.972(2)
_cell_length_c                   4.0720(10)
_cell_measurement_temperature    293(2)
_cell_volume                     413.15(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1368
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4937
_diffrn_reflns_theta_full        42.03
_diffrn_reflns_theta_max         42.03
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    63.101
_exptl_crystal_density_diffrn    8.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_refine_diff_density_max         8.39
_refine_diff_density_min         -4.258
_refine_diff_density_rms         0.899
_refine_ls_extinction_coef       0.0031(4)
_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   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0492P)^2^+10.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                786
_reflns_number_total             882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1884.cif
_cod_data_source_block           u3ru2si7
_cod_original_sg_symbol_H-M      Cmmm
_cod_database_code               1563529