##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2005-07-22
_journal_date_accepted     2005-08-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      9
_journal_page_first     i191
_journal_page_last     i192
_journal_paper_category     EI
_journal_coeditor_code     MG6044
_publ_contact_author_name     'Prof. Svilen Bobev'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
304A Drake Hall
University of Delaware
Newark, DE 19716
USA
;
_publ_contact_author_email     sbobev@chem.udel.edu
_publ_contact_author_fax     'Intl. Code + (302) 831-6335'
_publ_contact_author_phone     'Intl. Code + (302) 831-8720'
_publ_section_title
;
Cerium copper diantimonide, CeCu~0.93~~~₍₁₎Sb₂
;
loop_
    _publ_author_name
    _publ_author_address
    'Tobash, Paul H.'
;
Department of Chemistry and Biochemistry
University of Delaware
Newark
DE 19716
USA
;
    'Bobev, Svilen'
;
Department of Chemistry and Biochemistry
University of Delaware
Newark
DE 19716
USA
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Cerium copper diantimonide
;
_chemical_name_common     'Cerium copper diantimonide'
_chemical_formula_moiety     'Ce Cu0.93 Sb2'
_chemical_formula_sum     'Ce Cu0.93 Sb2'
_chemical_formula_iupac     'Ce Cu0.93 Sb2'
_chemical_formula_weight     442.71
_chemical_melting_point     ?
_symmetry_cell_setting     tetragonal
_symmetry_space_group_name_H-M     'P 4/n m m'
_symmetry_space_group_name_Hall     '-P 4a 2a'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z'
    '-y+1/2, x, z'
    'y, -x+1/2, z'
    '-x, y+1/2, -z'
    'x+1/2, -y, -z'
    'y+1/2, x+1/2, -z'
    '-y, -x, -z'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z'
    'y-1/2, -x, -z'
    '-y, x-1/2, -z'
    'x, -y-1/2, z'
    '-x-1/2, y, z'
    '-y-1/2, -x-1/2, z'
    'y, x, z'
_cell_length_a     4.3424(15)
_cell_length_b     4.3424(15)
_cell_length_c     10.221(7)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     192.73(16)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     154
_cell_measurement_theta_min     1.99
_cell_measurement_theta_max     26.63
_cell_measurement_temperature     120(2)
_exptl_crystal_description     block
_exptl_crystal_colour     silver
_exptl_crystal_size_max     0.04
_exptl_crystal_size_mid     0.04
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     7.629
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     374
_exptl_absorpt_coefficient_mu     30.258
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.3283
_exptl_absorpt_correction_T_max     0.4035
_exptl_special_details
;
 Data collection is performed with four batch runs at
φ = 0.00 ° (300 frames), at φ = 90.00 °
(300 frames),  at φ = 180.00 ° (300 frames),
and at φ = 270.00 (300 frames).  Frame width
= 0.60 \& in ω. Data is merged, corrected for decay,
and treated with multi-scan absorption corrections.
;
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     8.3
_diffrn_reflns_number     958
_diffrn_reflns_av_R_equivalents     0.0557
_diffrn_reflns_av_sigmaI/netI     0.0379
_diffrn_reflns_theta_min     1.99
_diffrn_reflns_theta_max     26.63
_diffrn_reflns_theta_full     26.63
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     3
_diffrn_reflns_limit_k_min     -5
_diffrn_reflns_limit_k_max     5
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     154
_reflns_number_gt     133
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0537
_refine_ls_R_factor_gt     0.0447
_refine_ls_wR_factor_gt     0.1079
_refine_ls_wR_factor_ref     0.1195
_refine_ls_goodness_of_fit_ref     1.138
_refine_ls_restrained_S_all     1.138
_refine_ls_number_reflns     154
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
      'calc w = 1/[σ²(Fo²)+(0.0679P)²+5.731P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     4.365
_refine_diff_density_min     -2.947
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.006(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Sb' 'Sb' -0.5866 1.5461
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ce' 'Ce' -0.2486 2.6331
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     'SAINT (Bruker, 2002)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2001)'
_computing_molecular_graphics     'XP in SHELXTL'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Ce 0.2500 0.2500 0.24968(19) 0.0091(7) Uani d S 1 . . Ce
    Sb1 0.2500 0.2500 0.8484(3) 0.0097(8) Uani d S 1 . . Sb
    Sb2 0.7500 0.2500 0.5000 0.0109(8) Uani d S 1 . . Sb
    Cu 0.7500 0.2500 0.0000 0.0092(12) Uani d SP 0.930(10)
                                                         . . Cu
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Ce 0.0077(9) 0.0077(9) 0.0119(14) 0.000 0.000 0.000
    Sb1 0.0078(9) 0.0078(9) 0.0133(16) 0.000 0.000 0.000
    Sb2 0.0091(9) 0.0091(9) 0.0145(16) 0.000 0.000 0.000
    Cu 0.0087(16) 0.0087(16) 0.010(3) 0.000 0.000 0.000
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ce Sb1 9_556 3.2299(14) y
    Ce Sb1 9_666 3.2299(14) ?
    Ce Sb1 9_566 3.2299(14) ?
    Ce Sb1 9_656 3.2299(14) ?
    Ce Cu 9_655 3.351(2) ?
    Ce Cu 1_455 3.351(2) ?
    Ce Cu . 3.351(2) y
    Ce Cu 9_665 3.351(2) ?
    Ce Sb2 9_666 3.356(2) y
    Ce Sb2 . 3.356(2) ?
    Ce Sb2 9_656 3.356(2) ?
    Ce Sb2 1_455 3.356(2) ?
    Sb2 Sb2 9_766 3.0705(11) y
    Sb2 Sb2 9_656 3.0705(11) y
    Sb2 Sb2 9_666 3.0705(11) ?
    Sb2 Sb2 9_756 3.0705(11) ?
    Sb2 Ce 9_666 3.356(2) ?
    Sb2 Ce 9_656 3.356(2) ?
    Sb2 Ce 1_655 3.356(2) ?
    Cu Sb1 9_666 2.6675(18) y
    Cu Sb1 1_554 2.6675(18) ?
    Cu Sb1 9_656 2.6675(18) ?
    Cu Sb1 1_654 2.6675(18) ?
    Cu Ce 1_655 3.351(2) ?
    Cu Ce 9_655 3.351(2) ?
    Cu Ce 9_665 3.351(2) ?
    Sb1 Cu 9_666 2.6676(18) ?
    Sb1 Cu 1_556 2.6676(18) ?
    Sb1 Cu 9_656 2.6676(18) ?
    Sb1 Cu 1_456 2.6676(18) ?
    Sb1 Ce 9_556 3.2299(14) ?
    Sb1 Ce 9_666 3.2299(15) ?
    Sb1 Ce 9_656 3.2299(14) ?
    Sb1 Ce 9_566 3.2299(15) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Sb1 Ce Sb1 9_556 9_666 143.85(11) ?
    Sb1 Ce Sb1 9_556 9_566 84.48(3) ?
    Sb1 Ce Sb1 9_666 9_566 84.48(3) ?
    Sb1 Ce Sb1 9_556 9_656 84.48(3) ?
    Sb1 Ce Sb1 9_666 9_656 84.48(3) ?
    Sb1 Ce Sb1 9_566 9_656 143.85(11) ?
    Sb1 Ce Cu 9_556 9_655 47.79(4) ?
    Sb1 Ce Cu 9_666 9_655 101.50(7) ?
    Sb1 Ce Cu 9_566 9_655 101.50(7) ?
    Sb1 Ce Cu 9_656 9_655 47.79(4) ?
    Sb1 Ce Cu 9_556 1_455 47.79(4) ?
    Sb1 Ce Cu 9_666 1_455 101.50(7) ?
    Sb1 Ce Cu 9_566 1_455 47.79(4) ?
    Sb1 Ce Cu 9_656 1_455 101.50(7) ?
    Cu Ce Cu 9_655 1_455 54.54(4) ?
    Sb1 Ce Cu 9_556 . 101.50(7) ?
    Sb1 Ce Cu 9_666 . 47.79(4) ?
    Sb1 Ce Cu 9_566 . 101.50(7) ?
    Sb1 Ce Cu 9_656 . 47.79(4) ?
    Cu Ce Cu 9_655 . 54.54(4) ?
    Cu Ce Cu 1_455 . 80.78(6) ?
    Sb1 Ce Cu 9_556 9_665 101.50(7) ?
    Sb1 Ce Cu 9_666 9_665 47.79(4) ?
    Sb1 Ce Cu 9_566 9_665 47.79(4) ?
    Sb1 Ce Cu 9_656 9_665 101.50(7) ?
    Cu Ce Cu 9_655 9_665 80.78(6) ?
    Cu Ce Cu 1_455 9_665 54.54(4) ?
    Cu Ce Cu . 9_665 54.54(4) ?
    Sb1 Ce Sb2 9_556 9_666 132.18(5) ?
    Sb1 Ce Sb2 9_666 9_666 78.56(5) ?
    Sb1 Ce Sb2 9_566 9_666 78.56(5) ?
    Sb1 Ce Sb2 9_656 9_666 132.18(5) ?
    Cu Ce Sb2 9_655 9_666 179.93(4) ?
    Cu Ce Sb2 1_455 9_666 125.50(3) ?
    Cu Ce Sb2 . 9_666 125.50(3) ?
    Cu Ce Sb2 9_665 9_666 99.29(4) ?
    Sb1 Ce Sb2 9_556 . 132.18(5) ?
    Sb1 Ce Sb2 9_666 . 78.56(5) ?
    Sb1 Ce Sb2 9_566 . 132.18(5) ?
    Sb1 Ce Sb2 9_656 . 78.56(5) ?
    Cu Ce Sb2 9_655 . 125.50(3) ?
    Cu Ce Sb2 1_455 . 179.93(4) ?
    Cu Ce Sb2 . . 99.29(4) ?
    Cu Ce Sb2 9_665 . 125.50(3) ?
    Sb2 Ce Sb2 9_666 . 54.46(4) ?
    Sb1 Ce Sb2 9_556 9_656 78.56(5) ?
    Sb1 Ce Sb2 9_666 9_656 132.18(5) ?
    Sb1 Ce Sb2 9_566 9_656 132.18(5) ?
    Sb1 Ce Sb2 9_656 9_656 78.56(5) ?
    Cu Ce Sb2 9_655 9_656 99.29(4) ?
    Cu Ce Sb2 1_455 9_656 125.50(3) ?
    Cu Ce Sb2 . 9_656 125.50(3) ?
    Cu Ce Sb2 9_665 9_656 179.93(4) ?
    Sb2 Ce Sb2 9_666 9_656 80.64(6) ?
    Sb2 Ce Sb2 . 9_656 54.46(4) ?
    Sb1 Ce Sb2 9_556 1_455 78.56(5) ?
    Sb1 Ce Sb2 9_666 1_455 132.18(5) ?
    Sb1 Ce Sb2 9_566 1_455 78.56(5) ?
    Sb1 Ce Sb2 9_656 1_455 132.18(5) ?
    Cu Ce Sb2 9_655 1_455 125.50(3) ?
    Cu Ce Sb2 1_455 1_455 99.29(4) ?
    Cu Ce Sb2 . 1_455 179.93(4) ?
    Cu Ce Sb2 9_665 1_455 125.50(3) ?
    Sb2 Ce Sb2 9_666 1_455 54.46(4) ?
    Sb2 Ce Sb2 . 1_455 80.64(6) ?
    Sb2 Ce Sb2 9_656 1_455 54.46(4) ?
    Sb2 Sb2 Sb2 9_766 9_656 180.0 ?
    Sb2 Sb2 Sb2 9_766 9_666 90.0 ?
    Sb2 Sb2 Sb2 9_656 9_666 90.0 ?
    Sb2 Sb2 Sb2 9_766 9_756 90.0 ?
    Sb2 Sb2 Sb2 9_656 9_756 90.0 ?
    Sb2 Sb2 Sb2 9_666 9_756 180.0 ?
    Sb2 Sb2 Ce 9_766 9_666 62.772(19) ?
    Sb2 Sb2 Ce 9_656 9_666 117.228(19) ?
    Sb2 Sb2 Ce 9_666 9_666 62.772(18) ?
    Sb2 Sb2 Ce 9_756 9_666 117.228(18) ?
    Sb2 Sb2 Ce 9_766 9_656 117.228(18) ?
    Sb2 Sb2 Ce 9_656 9_656 62.772(18) ?
    Sb2 Sb2 Ce 9_666 9_656 117.228(19) ?
    Sb2 Sb2 Ce 9_756 9_656 62.772(19) ?
    Ce Sb2 Ce 9_666 9_656 80.64(6) ?
    Sb2 Sb2 Ce 9_766 1_655 62.772(18) ?
    Sb2 Sb2 Ce 9_656 1_655 117.228(18) ?
    Sb2 Sb2 Ce 9_666 1_655 117.228(19) ?
    Sb2 Sb2 Ce 9_756 1_655 62.772(19) ?
    Ce Sb2 Ce 9_666 1_655 125.54(4) ?
    Ce Sb2 Ce 9_656 1_655 125.54(4) ?
    Sb2 Sb2 Ce 9_766 . 117.228(19) ?
    Sb2 Sb2 Ce 9_656 . 62.772(19) ?
    Sb2 Sb2 Ce 9_666 . 62.772(19) ?
    Sb2 Sb2 Ce 9_756 . 117.228(19) ?
    Ce Sb2 Ce 9_666 . 125.54(4) ?
    Ce Sb2 Ce 9_656 . 125.54(4) ?
    Ce Sb2 Ce 1_655 . 80.64(6) ?
    Sb1 Cu Sb1 9_666 1_554 109.73(5) ?
    Sb1 Cu Sb1 9_666 9_656 108.96(10) ?
    Sb1 Cu Sb1 1_554 9_656 109.73(5) ?
    Sb1 Cu Sb1 9_666 1_654 109.73(5) ?
    Sb1 Cu Sb1 1_554 1_654 108.96(10) ?
    Sb1 Cu Sb1 9_656 1_654 109.73(5) ?
    Sb1 Cu Ce 9_666 . 63.74(4) ?
    Sb1 Cu Ce 1_554 . 85.13(7) ?
    Sb1 Cu Ce 9_656 . 63.74(4) ?
    Sb1 Cu Ce 1_654 . 165.91(5) ?
    Sb1 Cu Ce 9_666 1_655 63.74(4) ?
    Sb1 Cu Ce 1_554 1_655 165.91(5) ?
    Sb1 Cu Ce 9_656 1_655 63.74(4) ?
    Sb1 Cu Ce 1_654 1_655 85.13(7) ?
    Ce Cu Ce . 1_655 80.78(6) ?
    Sb1 Cu Ce 9_666 9_655 165.91(5) ?
    Sb1 Cu Ce 1_554 9_655 63.74(4) ?
    Sb1 Cu Ce 9_656 9_655 85.13(7) ?
    Sb1 Cu Ce 1_654 9_655 63.74(4) ?
    Ce Cu Ce . 9_655 125.46(4) ?
    Ce Cu Ce 1_655 9_655 125.46(4) ?
    Sb1 Cu Ce 9_666 9_665 85.13(7) ?
    Sb1 Cu Ce 1_554 9_665 63.74(4) ?
    Sb1 Cu Ce 9_656 9_665 165.91(5) ?
    Sb1 Cu Ce 1_654 9_665 63.74(4) ?
    Ce Cu Ce . 9_665 125.46(4) ?
    Ce Cu Ce 1_655 9_665 125.46(4) ?
    Ce Cu Ce 9_655 9_665 80.78(6) ?
    Cu Sb1 Cu 9_666 1_556 70.27(5) ?
    Cu Sb1 Cu 9_666 9_656 108.96(10) ?
    Cu Sb1 Cu 1_556 9_656 70.27(5) ?
    Cu Sb1 Cu 9_666 1_456 70.27(5) ?
    Cu Sb1 Cu 1_556 1_456 108.96(10) ?
    Cu Sb1 Cu 9_656 1_456 70.27(5) ?
    Cu Sb1 Ce 9_666 9_556 136.67(4) ?
    Cu Sb1 Ce 1_556 9_556 136.67(4) ?
    Cu Sb1 Ce 9_656 9_556 68.48(4) ?
    Cu Sb1 Ce 1_456 9_556 68.48(4) ?
    Cu Sb1 Ce 9_666 9_666 68.48(4) ?
    Cu Sb1 Ce 1_556 9_666 68.48(4) ?
    Cu Sb1 Ce 9_656 9_666 136.67(4) ?
    Cu Sb1 Ce 1_456 9_666 136.67(4) ?
    Ce Sb1 Ce 9_556 9_666 143.85(11) ?
    Cu Sb1 Ce 9_666 9_656 136.67(4) ?
    Cu Sb1 Ce 1_556 9_656 68.48(4) ?
    Cu Sb1 Ce 9_656 9_656 68.48(4) ?
    Cu Sb1 Ce 1_456 9_656 136.67(4) ?
    Ce Sb1 Ce 9_556 9_656 84.48(3) ?
    Ce Sb1 Ce 9_666 9_656 84.48(3) ?
    Cu Sb1 Ce 9_666 9_566 68.48(4) ?
    Cu Sb1 Ce 1_556 9_566 136.67(4) ?
    Cu Sb1 Ce 9_656 9_566 136.67(4) ?
    Cu Sb1 Ce 1_456 9_566 68.48(4) ?
    Ce Sb1 Ce 9_556 9_566 84.48(3) ?
    Ce Sb1 Ce 9_666 9_566 84.48(3) ?
    Ce Sb1 Ce 9_656 9_566 143.85(11) ?
