Partial Cu occupancy in uranium copper diantimonide, UCu~0.60(4)~Sb~2~
Ringe, Emilie; Ibers, James A.; Acta Crystallographica Section C 64 (2008) i76–i78; doi:10.1107/S0108270108020386

data_2016744
_publ_section_title
;
 Partial Cu occupancy in uranium copper diantimonide, UCu~0.60(4)~Sb~2~
;
_journal_coeditor_code           SQ3154
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i76
_journal_page_last               i78
_journal_paper_doi               10.1107/S0108270108020386
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'U Cu0.60(4) Sb2'
_chemical_formula_moiety         'Cu0.60 Sb2 U'
_chemical_formula_sum            'Cu0.6 Sb2 U'
_chemical_formula_weight         519.65
_chemical_name_common            'uranium copper diantimonide'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.331(4)
_cell_length_b                   4.331(4)
_cell_length_c                   9.355(9)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      4.36
_cell_volume                     175.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0211
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1966
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    64.556
_exptl_absorpt_correction_T_max  0.0860
_exptl_absorpt_correction_T_min  0.0163
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed (SADABS; Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             422.8
_exptl_crystal_size_max          0.1389
_exptl_crystal_size_mid          0.08158
_exptl_crystal_size_min          0.05221
_refine_diff_density_max         3.255
_refine_diff_density_min         -4.142
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.8954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                157
_reflns_number_total             160
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3154.cif
_cod_data_source_block           I_120K
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Cu0.60 Sb2 U'
_cod_database_code               2016744
_cod_database_fobs_code          2016744