Uranium copper diantimonide, UCu~0.44(1)~Sb~2~ with a large Cu deficiency
Bobev, Svilen; Mixson, Daniel J.; Bauer, Eric D.; Sarrao, John L.; Acta Crystallographica Section E 62 (2006) i66–i68; doi:10.1107/S1600536806005642

data_2208421
_publ_section_title
;
 Uranium copper diantimonide, UCu~0.44(1)~Sb~2~ with a large Cu
 deficiency
;
_journal_coeditor_code           SG2005
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i66
_journal_page_last               i68
_journal_paper_doi               10.1107/S1600536806005642
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'U Cu0.44 Sb2'
_chemical_formula_moiety         'Cu0.44 Sb2 U'
_chemical_formula_sum            'Cu0.44 Sb2 U'
_chemical_formula_weight         509.49
_chemical_name_systematic
;
Uranium copper diantimonide
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :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            2
_cell_length_a                   4.3289(8)
_cell_length_b                   4.3289(8)
_cell_length_c                   9.176(3)
_cell_measurement_reflns_used    1295
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.2
_cell_volume                     171.95(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1295
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    64.924
_exptl_absorpt_correction_T_max  0.053
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    9.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.902
_refine_ls_extinction_coef       0.0221(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.417
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.417
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0229P)^2^+1.0837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                134
_reflns_number_total             134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               2208421