#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/39/2203960.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203960
loop_
_publ_author_name
'Tkachuk, Andriy V.'
'Mar, Arthur'
_publ_section_title
;
 Cerium cadmium diantimonide, CeCd~0.660~Sb₂
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i82
_journal_page_last               i83
_journal_paper_doi               10.1107/S1600536804012814
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Ce Cd0.66 Sb2'
_chemical_formula_structural     'Ce Cd0.66 Sb2'
_chemical_formula_sum            'Cd0.66 Ce Sb2'
_chemical_formula_weight         457.81
_chemical_name_common            'cerium cadmium diantimonide'
_chemical_name_systematic        'cerium cadmium 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_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.3788(3)
_cell_length_b                   4.3788(3)
_cell_length_c                   10.9062(8)
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      4.66
_cell_volume                     209.11(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3517
_diffrn_reflns_theta_full        33.10
_diffrn_reflns_theta_max         33.10
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.549
_exptl_absorpt_correction_T_max  0.325
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1997)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             383.4
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.492
_refine_ls_extinction_coef       0.0049(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0194P)²+1.0041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                278
_reflns_number_total             281
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm6021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               2203960
_cod_database_fobs_code          2203960
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'
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_type_symbol
Ce 0.2500 0.2500 0.22756(4) 0.00901(14) Uani d S 1 Ce
Cd 0.7500 0.2500 0.5000 0.0258(4) Uani d SP 0.660(4) Cd
Sb1 0.7500 0.2500 0.0000 0.00957(15) Uani d S 1 Sb
Sb2 0.2500 0.2500 0.67455(5) 0.01127(15) Uani d S 1 Sb
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
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
Sb2 Ce Sb2 9_666 9_556 141.95(2) no
Sb2 Ce Sb2 9_666 9_566 83.901(7) no
Sb2 Ce Sb2 9_556 9_566 83.901(7) no
Sb2 Ce Sb2 9_666 9_656 83.901(7) no
Sb2 Ce Sb2 9_556 9_656 83.901(7) no
Sb2 Ce Sb2 9_566 9_656 141.95(2) no
Sb2 Ce Sb1 9_666 9_655 133.368(10) no
Sb2 Ce Sb1 9_556 9_655 78.592(10) no
Sb2 Ce Sb1 9_566 9_655 133.368(10) no
Sb2 Ce Sb1 9_656 9_655 78.592(10) no
Sb2 Ce Sb1 9_666 1_455 133.368(10) no
Sb2 Ce Sb1 9_556 1_455 78.592(10) no
Sb2 Ce Sb1 9_566 1_455 78.592(9) no
Sb2 Ce Sb1 9_656 1_455 133.368(10) no
Sb1 Ce Sb1 9_655 1_455 55.781(7) no
Sb2 Ce Sb1 9_666 . 78.592(9) no
Sb2 Ce Sb1 9_556 . 133.368(10) no
Sb2 Ce Sb1 9_566 . 133.368(10) no
Sb2 Ce Sb1 9_656 . 78.592(10) no
Sb1 Ce Sb1 9_655 . 55.781(7) no
Sb1 Ce Sb1 1_455 . 82.836(12) no
Sb2 Ce Sb1 9_666 9_665 78.592(9) no
Sb2 Ce Sb1 9_556 9_665 133.368(10) no
Sb2 Ce Sb1 9_566 9_665 78.592(9) no
Sb2 Ce Sb1 9_656 9_665 133.368(10) no
Sb1 Ce Sb1 9_655 9_665 82.836(12) no
Sb1 Ce Sb1 1_455 9_665 55.781(7) no
Sb1 Ce Sb1 . 9_665 55.781(7) no
Sb2 Ce Cd 9_666 . 48.779(9) no
Sb2 Ce Cd 9_556 . 97.708(13) no
Sb2 Ce Cd 9_566 . 97.708(13) no
Sb2 Ce Cd 9_656 . 48.779(9) no
Sb1 Ce Cd 9_655 . 127.136(4) no
Sb1 Ce Cd 1_455 . 174.966(9) no
Sb1 Ce Cd . . 102.197(6) no
Sb1 Ce Cd 9_665 . 127.136(4) no
Sb2 Ce Cd 9_666 9_666 48.779(9) no
Sb2 Ce Cd 9_556 9_666 97.708(13) no
Sb2 Ce Cd 9_566 9_666 48.779(9) no
Sb2 Ce Cd 9_656 9_666 97.708(13) no
Sb1 Ce Cd 9_655 9_666 174.966(9) no
Sb1 Ce Cd 1_455 9_666 127.136(4) no
Sb1 Ce Cd . 9_666 127.136(4) no
Sb1 Ce Cd 9_665 9_666 102.197(6) no
Cd Ce Cd . 9_666 49.601(6) no
Sb2 Ce Cd 9_666 9_656 97.708(13) no
Sb2 Ce Cd 9_556 9_656 48.779(9) no
Sb2 Ce Cd 9_566 9_656 97.708(13) no
Sb2 Ce Cd 9_656 9_656 48.779(9) no
Sb1 Ce Cd 9_655 9_656 102.197(6) no
Sb1 Ce Cd 1_455 9_656 127.136(4) no
Sb1 Ce Cd . 9_656 127.136(4) no
Sb1 Ce Cd 9_665 9_656 174.966(9) no
Cd Ce Cd . 9_656 49.601(6) no
Cd Ce Cd 9_666 9_656 72.769(10) no
Sb2 Ce Cd 9_666 1_455 97.708(13) no
Sb2 Ce Cd 9_556 1_455 48.779(9) no
Sb2 Ce Cd 9_566 1_455 48.779(9) no
Sb2 Ce Cd 9_656 1_455 97.708(13) no
Sb1 Ce Cd 9_655 1_455 127.136(4) no
Sb1 Ce Cd 1_455 1_455 102.197(6) no
Sb1 Ce Cd . 1_455 174.966(9) no
Sb1 Ce Cd 9_665 1_455 127.136(4) no
Cd Ce Cd . 1_455 72.769(10) no
Cd Ce Cd 9_666 1_455 49.601(6) no
Cd Ce Cd 9_656 1_455 49.601(6) no
Sb2 Cd Sb2 9_656 1_655 115.502(10) no
Sb2 Cd Sb2 9_656 . 115.502(10) no
Sb2 Cd Sb2 1_655 . 97.985(18) no
Sb2 Cd Sb2 9_656 9_666 97.985(18) no
Sb2 Cd Sb2 1_655 9_666 115.502(10) no
Sb2 Cd Sb2 . 9_666 115.502(10) no
Sb2 Cd Cd 9_656 9_766 122.249(5) no
Sb2 Cd Cd 1_655 9_766 57.751(5) no
Sb2 Cd Cd . 9_766 122.249(5) no
Sb2 Cd Cd 9_666 9_766 57.751(5) no
Sb2 Cd Cd 9_656 9_656 57.751(5) no
Sb2 Cd Cd 1_655 9_656 122.249(5) no
Sb2 Cd Cd . 9_656 57.751(5) no
Sb2 Cd Cd 9_666 9_656 122.249(5) no
Cd Cd Cd 9_766 9_656 180.0 no
Sb2 Cd Cd 9_656 9_666 122.249(5) no
Sb2 Cd Cd 1_655 9_666 122.249(5) no
Sb2 Cd Cd . 9_666 57.751(5) no
Sb2 Cd Cd 9_666 9_666 57.751(5) no
Cd Cd Cd 9_766 9_666 90.0 no
Cd Cd Cd 9_656 9_666 90.0 no
Sb2 Cd Cd 9_656 9_756 57.751(5) no
Sb2 Cd Cd 1_655 9_756 57.751(5) no
Sb2 Cd Cd . 9_756 122.249(5) no
Sb2 Cd Cd 9_666 9_756 122.249(5) no
Cd Cd Cd 9_766 9_756 90.0 no
Cd Cd Cd 9_656 9_756 90.0 no
Cd Cd Cd 9_666 9_756 180.0 no
Sb2 Cd Ce 9_656 . 58.113(8) no
Sb2 Cd Ce 1_655 . 167.392(9) no
Sb2 Cd Ce . . 94.623(12) no
Sb2 Cd Ce 9_666 . 58.113(8) no
Cd Cd Ce 9_766 . 114.800(3) no
Cd Cd Ce 9_656 . 65.200(3) no
Cd Cd Ce 9_666 . 65.200(3) no
Cd Cd Ce 9_756 . 114.800(3) no
Sb2 Cd Ce 9_656 9_666 167.392(9) no
Sb2 Cd Ce 1_655 9_666 58.113(8) no
Sb2 Cd Ce . 9_666 58.113(8) no
Sb2 Cd Ce 9_666 9_666 94.623(12) no
Cd Cd Ce 9_766 9_666 65.200(3) no
Cd Cd Ce 9_656 9_666 114.800(3) no
Cd Cd Ce 9_666 9_666 65.200(3) no
Cd Cd Ce 9_756 9_666 114.800(3) no
Ce Cd Ce . 9_666 130.399(6) no
Sb2 Cd Ce 9_656 1_655 58.113(7) no
Sb2 Cd Ce 1_655 1_655 94.623(12) no
Sb2 Cd Ce . 1_655 167.392(9) no
Sb2 Cd Ce 9_666 1_655 58.113(8) no
Cd Cd Ce 9_766 1_655 65.200(3) no
Cd Cd Ce 9_656 1_655 114.800(3) no
Cd Cd Ce 9_666 1_655 114.800(3) no
Cd Cd Ce 9_756 1_655 65.200(3) no
Ce Cd Ce . 1_655 72.769(10) no
Ce Cd Ce 9_666 1_655 130.399(6) no
Sb2 Cd Ce 9_656 9_656 94.623(11) no
Sb2 Cd Ce 1_655 9_656 58.113(8) no
Sb2 Cd Ce . 9_656 58.113(7) no
Sb2 Cd Ce 9_666 9_656 167.392(9) no
Cd Cd Ce 9_766 9_656 114.800(3) no
Cd Cd Ce 9_656 9_656 65.200(3) no
Cd Cd Ce 9_666 9_656 114.800(3) no
Cd Cd Ce 9_756 9_656 65.200(3) no
Ce Cd Ce . 9_656 130.399(6) no
Ce Cd Ce 9_666 9_656 72.769(10) no
Ce Cd Ce 1_655 9_656 130.399(6) no
Sb1 Sb1 Sb1 9_765 9_655 180.0 no
Sb1 Sb1 Sb1 9_765 9_665 90.0 no
Sb1 Sb1 Sb1 9_655 9_665 90.0 no
Sb1 Sb1 Sb1 9_765 9_755 90.0 no
Sb1 Sb1 Sb1 9_655 9_755 90.0 no
Sb1 Sb1 Sb1 9_665 9_755 180.0 no
Sb1 Sb1 Ce 9_765 9_655 117.891(4) no
Sb1 Sb1 Ce 9_655 9_655 62.109(4) no
Sb1 Sb1 Ce 9_665 9_655 117.891(4) no
Sb1 Sb1 Ce 9_755 9_655 62.109(4) no
Sb1 Sb1 Ce 9_765 1_655 62.109(4) no
Sb1 Sb1 Ce 9_655 1_655 117.891(4) no
Sb1 Sb1 Ce 9_665 1_655 117.891(4) no
Sb1 Sb1 Ce 9_755 1_655 62.109(4) no
Ce Sb1 Ce 9_655 1_655 124.219(7) no
Sb1 Sb1 Ce 9_765 9_665 62.109(4) no
Sb1 Sb1 Ce 9_655 9_665 117.891(4) no
Sb1 Sb1 Ce 9_665 9_665 62.109(4) no
Sb1 Sb1 Ce 9_755 9_665 117.891(4) no
Ce Sb1 Ce 9_655 9_665 82.837(12) no
Ce Sb1 Ce 1_655 9_665 124.219(7) no
Sb1 Sb1 Ce 9_765 . 117.891(4) no
Sb1 Sb1 Ce 9_655 . 62.109(4) no
Sb1 Sb1 Ce 9_665 . 62.109(4) no
Sb1 Sb1 Ce 9_755 . 117.891(4) no
Ce Sb1 Ce 9_655 . 124.219(7) no
Ce Sb1 Ce 1_655 . 82.836(12) no
Ce Sb1 Ce 9_665 . 124.219(7) no
Cd Sb2 Cd 9_656 1_455 64.498(10) no
Cd Sb2 Cd 9_656 9_666 97.985(18) no
Cd Sb2 Cd 1_455 9_666 64.498(10) no
Cd Sb2 Cd 9_656 . 64.498(10) no
Cd Sb2 Cd 1_455 . 97.985(18) no
Cd Sb2 Cd 9_666 . 64.498(10) no
Cd Sb2 Ce 9_656 9_666 135.918(10) no
Cd Sb2 Ce 1_455 9_666 135.918(10) no
Cd Sb2 Ce 9_666 9_666 73.108(7) no
Cd Sb2 Ce . 9_666 73.108(7) no
Cd Sb2 Ce 9_656 9_556 73.108(7) no
Cd Sb2 Ce 1_455 9_556 73.108(7) no
Cd Sb2 Ce 9_666 9_556 135.918(10) no
Cd Sb2 Ce . 9_556 135.918(10) no
Ce Sb2 Ce 9_666 9_556 141.95(2) no
Cd Sb2 Ce 9_656 9_656 73.108(7) no
Cd Sb2 Ce 1_455 9_656 135.918(10) no
Cd Sb2 Ce 9_666 9_656 135.918(10) no
Cd Sb2 Ce . 9_656 73.108(7) no
Ce Sb2 Ce 9_666 9_656 83.901(7) no
Ce Sb2 Ce 9_556 9_656 83.901(7) no
Cd Sb2 Ce 9_656 9_566 135.918(10) no
Cd Sb2 Ce 1_455 9_566 73.108(7) no
Cd Sb2 Ce 9_666 9_566 73.108(7) no
Cd Sb2 Ce . 9_566 135.918(10) no
Ce Sb2 Ce 9_666 9_566 83.901(7) no
Ce Sb2 Ce 9_556 9_566 83.901(7) no
Ce Sb2 Ce 9_656 9_566 141.95(2) no
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 Sb2 9_666 3.2752(3) no
Ce Sb2 9_556 3.2752(3) yes
Ce Sb2 9_566 3.2752(3) no
Ce Sb2 9_656 3.2752(3) no
Ce Sb1 9_655 3.3095(4) no
Ce Sb1 1_455 3.3095(4) no
Ce Sb1 . 3.3095(4) yes
Ce Sb1 9_665 3.3095(4) no
Ce Cd . 3.6908(4) yes
Ce Cd 9_666 3.6908(4) no
Ce Cd 9_656 3.6908(4) no
Ce Cd 1_455 3.6908(4) no
Cd Sb2 9_656 2.9013(4) no
Cd Sb2 1_655 2.9013(4) no
Cd Sb2 . 2.9013(4) yes
Cd Sb2 9_666 2.9013(4) no
Cd Cd 9_766 3.0963(2) no
Cd Cd 9_656 3.0963(2) yes
Cd Cd 9_666 3.0963(2) no
Cd Cd 9_756 3.0963(2) no
Cd Ce 9_666 3.6908(4) no
Cd Ce 1_655 3.6908(4) no
Cd Ce 9_656 3.6908(4) no
Sb1 Sb1 9_765 3.0963(2) no
Sb1 Sb1 9_655 3.0963(2) yes
Sb1 Sb1 9_665 3.0963(2) no
Sb1 Sb1 9_755 3.0963(2) no
Sb1 Ce 9_655 3.3095(4) no
Sb1 Ce 1_655 3.3095(4) no
Sb1 Ce 9_665 3.3095(4) no
Sb2 Cd 9_656 2.9013(4) no
Sb2 Cd 1_455 2.9013(4) no
Sb2 Cd 9_666 2.9013(4) no
Sb2 Ce 9_666 3.2752(3) no
Sb2 Ce 9_556 3.2752(3) no
Sb2 Ce 9_656 3.2752(3) no
Sb2 Ce 9_566 3.2752(3) no
