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#$Date: 2016-03-23 16:17:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179370 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/67/4326727.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4326727
loop_
_publ_author_name
'Stanislav S. Stoyko'
'Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Ternary Rare-Earth Arsenides REZn3As3 (RE = La-Nd, Sm) and RECd3As3 (RE =
 La-Pr)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11152
_journal_page_last               11161
_journal_paper_doi               10.1021/ic201708x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_structural     'Ce Cd3 As3'
_chemical_formula_sum            'As3 Cd3 Ce'
_chemical_formula_weight         702.08
_chemical_name_common            'cerium cadmium arsenide (1/3/3)'
_chemical_name_systematic        'cerium cadmium arsenide (1/3/3)'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.40500(10)
_cell_length_b                   4.40500(10)
_cell_length_c                   21.3511(7)
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.82
_cell_measurement_theta_min      3.82
_cell_volume                     358.792(16)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8/SMART APEX II 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0200
_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       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4592
_diffrn_reflns_theta_full        33.22
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    28.596
_exptl_absorpt_correction_T_max  0.5082
_exptl_absorpt_correction_T_min  0.0382
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.499
_exptl_crystal_description       plate
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.244
_refine_diff_density_min         -4.420
_refine_diff_density_rms         0.808
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0728
_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/[σ²(Fo²)+(0.0534P)²+63.1979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2124
_reflns_number_gt                315
_reflns_number_total             316
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic201708x_si_002_7.cif
_cod_data_source_block           CeCd3As3
_cod_database_code               4326727
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce Ce 0.0000 0.0000 0.0000 0.0139(7) Uani 1 12 d S
Cd1 Cd 0.3333 0.6667 0.62774(13) 0.0198(8) Uani 1 6 d S
Cd2 Cd 0.2665(15) 0.533(3) 0.2500 0.046(3) Uani 0.33 4 d SP
As1 As 0.3333 0.6667 0.07904(17) 0.0138(9) Uani 1 6 d S
As2 As 0.6005(17) 0.201(3) 0.2500 0.023(2) Uani 0.33 4 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
As1 Ce As1 92.38(8) 13 13_665
As1 Ce As1 87.62(8) 13 1_445
As1 Ce As1 180.00(11) 13_665 1_445
As1 Ce As1 180.0 13 .
As1 Ce As1 87.62(8) 13_665 .
As1 Ce As1 92.38(8) 1_445 .
As1 Ce As1 92.37(8) 13 13_565
As1 Ce As1 92.37(8) 13_665 13_565
As1 Ce As1 87.63(8) 1_445 13_565
As1 Ce As1 87.62(8) . 13_565
As1 Ce As1 87.63(8) 13 1_545
As1 Ce As1 87.63(8) 13_665 1_545
As1 Ce As1 92.37(8) 1_445 1_545
As1 Ce As1 92.38(8) . 1_545
As1 Ce As1 180.00(11) 13_565 1_545
As1 Ce Cd1 46.49(3) 13 16_446
As1 Ce Cd1 99.43(6) 13_665 16_446
As1 Ce Cd1 80.57(6) 1_445 16_446
As1 Ce Cd1 133.51(3) . 16_446
As1 Ce Cd1 46.49(3) 13_565 16_446
As1 Ce Cd1 133.51(3) 1_545 16_446
As1 Ce Cd1 133.51(3) 13 4_664
As1 Ce Cd1 80.57(6) 13_665 4_664
As1 Ce Cd1 99.43(6) 1_445 4_664
As1 Ce Cd1 46.49(3) . 4_664
As1 Ce Cd1 133.51(3) 13_565 4_664
As1 Ce Cd1 46.49(3) 1_545 4_664
Cd1 Ce Cd1 180.00(6) 16_446 4_664
As1 Ce Cd1 80.57(6) 13 4_554
As1 Ce Cd1 133.51(3) 13_665 4_554
As1 Ce Cd1 46.49(3) 1_445 4_554
As1 Ce Cd1 99.43(6) . 4_554
As1 Ce Cd1 133.51(3) 13_565 4_554
As1 Ce Cd1 46.49(3) 1_545 4_554
Cd1 Ce Cd1 107.60(5) 16_446 4_554
Cd1 Ce Cd1 72.40(5) 4_664 4_554
As1 Ce Cd1 99.43(6) 13 16_556
As1 Ce Cd1 46.49(3) 13_665 16_556
As1 Ce Cd1 133.51(3) 1_445 16_556
As1 Ce Cd1 80.57(6) . 16_556
As1 Ce Cd1 46.49(3) 13_565 16_556
As1 Ce Cd1 133.51(3) 1_545 16_556
Cd1 Ce Cd1 72.40(5) 16_446 16_556
Cd1 Ce Cd1 107.60(5) 4_664 16_556
Cd1 Ce Cd1 180.00(6) 4_554 16_556
As1 Ce Cd1 46.49(3) 13 16_546
As1 Ce Cd1 46.49(3) 13_665 16_546
As1 Ce Cd1 133.51(3) 1_445 16_546
As1 Ce Cd1 133.51(3) . 16_546
As1 Ce Cd1 99.43(6) 13_565 16_546
As1 Ce Cd1 80.57(6) 1_545 16_546
Cd1 Ce Cd1 72.40(5) 16_446 16_546
Cd1 Ce Cd1 107.60(5) 4_664 16_546
Cd1 Ce Cd1 107.60(5) 4_554 16_546
Cd1 Ce Cd1 72.40(5) 16_556 16_546
As1 Ce Cd1 133.51(3) 13 4_564
As1 Ce Cd1 133.51(3) 13_665 4_564
As1 Ce Cd1 46.49(3) 1_445 4_564
As1 Ce Cd1 46.49(3) . 4_564
As1 Ce Cd1 80.57(6) 13_565 4_564
As1 Ce Cd1 99.43(6) 1_545 4_564
Cd1 Ce Cd1 107.60(5) 16_446 4_564
Cd1 Ce Cd1 72.40(5) 4_664 4_564
Cd1 Ce Cd1 72.40(5) 4_554 4_564
Cd1 Ce Cd1 107.60(5) 16_556 4_564
Cd1 Ce Cd1 180.00(6) 16_546 4_564
As2 Cd1 As2 18.9(5) 13_666 14_566
As2 Cd1 As2 18.9(5) 13_666 15_556
As2 Cd1 As2 18.9(5) 14_566 15_556
As2 Cd1 As1 117.35(15) 13_666 4_665
As2 Cd1 As1 117.35(15) 14_566 4_665
As2 Cd1 As1 101.3(3) 15_556 4_665
As2 Cd1 As1 117.35(15) 13_666 4_565
As2 Cd1 As1 101.3(3) 14_566 4_565
As2 Cd1 As1 117.35(15) 15_556 4_565
As1 Cd1 As1 106.57(10) 4_665 4_565
As2 Cd1 As1 101.3(3) 13_666 4_675
As2 Cd1 As1 117.35(15) 14_566 4_675
As2 Cd1 As1 117.35(15) 15_556 4_675
As1 Cd1 As1 106.57(10) 4_665 4_675
As1 Cd1 As1 106.57(10) 4_565 4_675
As2 Cd1 Ce 147.9(3) 13_666 4
As2 Cd1 Ce 130.79(18) 14_566 4
As2 Cd1 Ce 130.79(18) 15_556 4
As1 Cd1 Ce 53.67(6) 4_665 4
As1 Cd1 Ce 53.67(6) 4_565 4
As1 Cd1 Ce 110.76(11) 4_675 4
As2 Cd1 Ce 130.79(17) 13_666 4_565
As2 Cd1 Ce 130.79(17) 14_566 4_565
As2 Cd1 Ce 147.9(3) 15_556 4_565
As1 Cd1 Ce 110.76(11) 4_665 4_565
As1 Cd1 Ce 53.67(6) 4_565 4_565
As1 Cd1 Ce 53.67(6) 4_675 4_565
Ce Cd1 Ce 72.40(5) 4 4_565
As2 Cd1 Ce 130.79(18) 13_666 4_665
As2 Cd1 Ce 147.9(3) 14_566 4_665
As2 Cd1 Ce 130.79(18) 15_556 4_665
As1 Cd1 Ce 53.67(6) 4_665 4_665
As1 Cd1 Ce 110.76(11) 4_565 4_665
As1 Cd1 Ce 53.67(6) 4_675 4_665
Ce Cd1 Ce 72.40(5) 4 4_665
Ce Cd1 Ce 72.40(5) 4_565 4_665
Cd2 Cd2 Cd2 60.0 2_665 3_565
Cd2 Cd2 As2 136.1(3) 2_665 2
Cd2 Cd2 As2 76.1(3) 3_565 2
Cd2 Cd2 As2 76.1(3) 2_665 3_665
Cd2 Cd2 As2 136.1(3) 3_565 3_665
As2 Cd2 As2 147.8(7) 2 3_665
Cd2 Cd2 As2 149.9(4) 2_665 1_455
Cd2 Cd2 As2 89.9(4) 3_565 1_455
As2 Cd2 As2 13.8(4) 2 1_455
As2 Cd2 As2 134.0(6) 3_665 1_455
Cd2 Cd2 As2 89.9(4) 2_665 .
Cd2 Cd2 As2 149.9(4) 3_565 .
As2 Cd2 As2 134.0(6) 2 .
As2 Cd2 As2 13.8(4) 3_665 .
As2 Cd2 As2 120.2(7) 1_455 .
Cd2 Cd2 As2 30.000(1) 2_665 1_565
Cd2 Cd2 As2 29.999(3) 3_565 1_565
As2 Cd2 As2 106.1(3) 2 1_565
As2 Cd2 As2 106.1(3) 3_665 1_565
As2 Cd2 As2 119.9(4) 1_455 1_565
As2 Cd2 As2 119.9(4) . 1_565
Cd2 Cd2 As2 130.9(3) 2_665 3_565
Cd2 Cd2 As2 70.9(3) 3_565 3_565
As2 Cd2 As2 5.17(14) 2 3_565
As2 Cd2 As2 153.0(6) 3_665 3_565
As2 Cd2 As2 19.0(4) 1_455 3_565
As2 Cd2 As2 139.2(5) . 3_565
As2 Cd2 As2 100.9(3) 1_565 3_565
Cd2 Cd2 As2 70.9(3) 2_665 2_655
Cd2 Cd2 As2 130.9(3) 3_565 2_655
As2 Cd2 As2 153.0(6) 2 2_655
As2 Cd2 As2 5.17(14) 3_665 2_655
As2 Cd2 As2 139.2(5) 1_455 2_655
As2 Cd2 As2 19.0(4) . 2_655
As2 Cd2 As2 100.9(3) 1_565 2_655
As2 Cd2 As2 158.2(6) 3_565 2_655
Cd1 As1 Cd1 106.57(10) 4_664 4_674
Cd1 As1 Cd1 106.57(10) 4_664 4_564
Cd1 As1 Cd1 106.57(10) 4_674 4_564
Cd1 As1 Ce 168.67(14) 4_664 1_565
Cd1 As1 Ce 79.84(4) 4_674 1_565
Cd1 As1 Ce 79.84(4) 4_564 1_565
Cd1 As1 Ce 79.84(4) 4_664 .
Cd1 As1 Ce 168.67(14) 4_674 .
Cd1 As1 Ce 79.84(4) 4_564 .
Ce As1 Ce 92.38(8) 1_565 .
Cd1 As1 Ce 79.84(4) 4_664 1_665
Cd1 As1 Ce 79.84(4) 4_674 1_665
Cd1 As1 Ce 168.67(14) 4_564 1_665
Ce As1 Ce 92.38(8) 1_565 1_665
Ce As1 Ce 92.38(8) . 1_665
As2 As2 As2 60.0 2_655 3_665
As2 As2 Cd2 163.9(3) 2_655 3
As2 As2 Cd2 136.1(4) 3_665 3
As2 As2 Cd2 136.1(3) 2_655 2_655
As2 As2 Cd2 163.9(4) 3_665 2_655
Cd2 As2 Cd2 27.8(7) 3 2_655
As2 As2 Cd2 90.1(4) 2_655 .
As2 As2 Cd2 30.1(4) 3_665 .
Cd2 As2 Cd2 106.0(6) 3 .
Cd2 As2 Cd2 133.8(4) 2_655 .
As2 As2 Cd2 30.1(4) 2_655 1_655
As2 As2 Cd2 90.1(4) 3_665 1_655
Cd2 As2 Cd2 133.8(4) 3 1_655
Cd2 As2 Cd2 106.0(6) 2_655 1_655
Cd2 As2 Cd2 120.2(7) . 1_655
As2 As2 Cd2 150.000(1) 2_655 1_545
As2 As2 Cd2 150.000(4) 3_665 1_545
Cd2 As2 Cd2 13.9(3) 3 1_545
Cd2 As2 Cd2 13.9(3) 2_655 1_545
Cd2 As2 Cd2 119.9(4) . 1_545
Cd2 As2 Cd2 119.9(4) 1_655 1_545
As2 As2 Cd1 80.5(2) 2_655 13_666
As2 As2 Cd1 80.5(2) 3_665 13_666
Cd2 As2 Cd1 100.6(3) 3 13_666
Cd2 As2 Cd1 100.6(3) 2_655 13_666
Cd2 As2 Cd1 84.57(18) . 13_666
Cd2 As2 Cd1 84.57(18) 1_655 13_666
Cd2 As2 Cd1 100.9(3) 1_545 13_666
As2 As2 Cd1 80.5(2) 2_655 4_664
As2 As2 Cd1 80.5(2) 3_665 4_664
Cd2 As2 Cd1 100.6(3) 3 4_664
Cd2 As2 Cd1 100.6(3) 2_655 4_664
Cd2 As2 Cd1 84.57(18) . 4_664
Cd2 As2 Cd1 84.57(18) 1_655 4_664
Cd2 As2 Cd1 100.9(3) 1_545 4_664
Cd1 As2 Cd1 158.1(5) 13_666 4_664
As2 As2 Cd2 10.9(3) 2_655 3_665
As2 As2 Cd2 70.9(3) 3_665 3_665
Cd2 As2 Cd2 153.0(6) 3 3_665
Cd2 As2 Cd2 125.17(14) 2_655 3_665
Cd2 As2 Cd2 101.0(4) . 3_665
Cd2 As2 Cd2 19.2(5) 1_655 3_665
Cd2 As2 Cd2 139.1(3) 1_545 3_665
Cd1 As2 Cd2 81.7(2) 13_666 3_665
Cd1 As2 Cd2 81.7(2) 4_664 3_665
As2 As2 Cd2 70.9(3) 2_655 2_665
As2 As2 Cd2 10.9(3) 3_665 2_665
Cd2 As2 Cd2 125.17(13) 3 2_665
Cd2 As2 Cd2 153.0(6) 2_655 2_665
Cd2 As2 Cd2 19.2(5) . 2_665
Cd2 As2 Cd2 101.0(4) 1_655 2_665
Cd2 As2 Cd2 139.1(3) 1_545 2_665
Cd1 As2 Cd2 81.7(2) 13_666 2_665
Cd1 As2 Cd2 81.7(2) 4_664 2_665
Cd2 As2 Cd2 81.8(6) 3_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce As1 3.052(2) 13
Ce As1 3.052(2) 13_665
Ce As1 3.052(2) 1_445
Ce As1 3.052(2) .
Ce As1 3.052(2) 13_565
Ce As1 3.052(2) 1_545
Ce Cd1 3.729(2) 16_446
Ce Cd1 3.729(2) 4_664
Ce Cd1 3.729(2) 4_554
Ce Cd1 3.729(2) 16_556
Ce Cd1 3.729(2) 16_546
Ce Cd1 3.729(2) 4_564
Cd1 As2 2.659(4) 13_666
Cd1 As2 2.659(4) 14_566
Cd1 As2 2.659(4) 15_556
Cd1 As1 2.7475(17) 4_665
Cd1 As1 2.7476(17) 4_565
Cd1 As1 2.7476(18) 4_675
Cd1 Ce 3.729(2) 4
Cd1 Ce 3.729(2) 4_565
Cd1 Ce 3.729(2) 4_665
Cd2 Cd2 0.88(2) 2_665
Cd2 Cd2 0.88(2) 3_565
Cd2 As2 1.837(13) 2
Cd2 As2 1.837(13) 3_665
Cd2 As2 2.541(9) 1_455
Cd2 As2 2.541(9) .
Cd2 As2 2.549(18) 1_565
Cd2 As2 2.688(10) 3_565
Cd2 As2 2.688(10) 2_655
As1 Cd1 2.7476(17) 4_664
As1 Cd1 2.7476(17) 4_674
As1 Cd1 2.7476(17) 4_564
As1 Ce 3.052(2) 1_565
As1 Ce 3.052(2) 1_665
As2 As2 0.87(2) 2_655
As2 As2 0.87(2) 3_665
As2 Cd2 1.837(13) 3
As2 Cd2 1.837(13) 2_655
As2 Cd2 2.541(9) 1_655
As2 Cd2 2.549(18) 1_545
As2 Cd1 2.659(4) 13_666
As2 Cd1 2.659(4) 4_664
As2 Cd2 2.688(10) 3_665
As2 Cd2 2.688(10) 2_665
