#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:17:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179370 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/67/4326721.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_4326721
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     'Pr Cd3 As3'
_chemical_formula_sum            'As3 Cd3 Pr'
_chemical_formula_weight         702.87
_chemical_name_common            'praseodymium cadmium arsenide (1/3/3)'
_chemical_name_systematic        'praseodymium 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                   4.3923(2)
_cell_length_b                   4.3923(2)
_cell_length_c                   21.3004(8)
_cell_measurement_reflns_used    3491
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      5.36
_cell_volume                     355.88(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0212
_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            4689
_diffrn_reflns_theta_full        33.36
_diffrn_reflns_theta_max         33.36
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    29.280
_exptl_absorpt_correction_T_max  0.5661
_exptl_absorpt_correction_T_min  0.1858
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.559
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.965
_refine_diff_density_min         -4.499
_refine_diff_density_rms         0.794
_refine_ls_extinction_coef       0.0042(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0666
_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)+(0.0001P)²+65.1459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                305
_reflns_number_total             318
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic201708x_si_002_1.cif
_cod_data_source_block           PrCd3As3
_cod_database_code               4326721
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
Pr Pr 0.0000 0.0000 0.0000 0.0129(6) Uani 1 12 d S
Cd1 Cd 0.3333 0.6667 0.62745(13) 0.0187(7) Uani 1 6 d S
Cd2 Cd 0.2671(15) 0.534(3) 0.2500 0.047(3) Uani 0.33 4 d SP
As1 As 0.3333 0.6667 0.07825(17) 0.0127(8) Uani 1 6 d S
As2 As 0.6022(16) 0.204(3) 0.2500 0.022(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'
Pr Pr -0.2180 2.8214 '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 Pr As1 180.0 . 13
As1 Pr As1 87.28(8) . 13_665
As1 Pr As1 92.72(8) 13 13_665
As1 Pr As1 92.72(8) . 1_445
As1 Pr As1 87.28(8) 13 1_445
As1 Pr As1 180.00(11) 13_665 1_445
As1 Pr As1 87.28(8) . 13_565
As1 Pr As1 92.72(8) 13 13_565
As1 Pr As1 92.72(8) 13_665 13_565
As1 Pr As1 87.28(8) 1_445 13_565
As1 Pr As1 92.72(8) . 1_545
As1 Pr As1 87.28(8) 13 1_545
As1 Pr As1 87.28(8) 13_665 1_545
As1 Pr As1 92.72(8) 1_445 1_545
As1 Pr As1 180.00(11) 13_565 1_545
As1 Pr Cd1 133.36(3) . 16_446
As1 Pr Cd1 46.64(3) 13 16_446
As1 Pr Cd1 99.73(6) 13_665 16_446
As1 Pr Cd1 80.27(6) 1_445 16_446
As1 Pr Cd1 46.64(3) 13_565 16_446
As1 Pr Cd1 133.36(3) 1_545 16_446
As1 Pr Cd1 46.64(3) . 4_664
As1 Pr Cd1 133.36(3) 13 4_664
As1 Pr Cd1 80.27(6) 13_665 4_664
As1 Pr Cd1 99.73(6) 1_445 4_664
As1 Pr Cd1 133.36(3) 13_565 4_664
As1 Pr Cd1 46.64(3) 1_545 4_664
Cd1 Pr Cd1 180.00(6) 16_446 4_664
As1 Pr Cd1 80.27(6) . 16_556
As1 Pr Cd1 99.73(6) 13 16_556
As1 Pr Cd1 46.64(3) 13_665 16_556
As1 Pr Cd1 133.36(3) 1_445 16_556
As1 Pr Cd1 46.64(3) 13_565 16_556
As1 Pr Cd1 133.36(3) 1_545 16_556
Cd1 Pr Cd1 72.48(4) 16_446 16_556
Cd1 Pr Cd1 107.52(4) 4_664 16_556
As1 Pr Cd1 99.73(6) . 4_554
As1 Pr Cd1 80.27(6) 13 4_554
As1 Pr Cd1 133.36(3) 13_665 4_554
As1 Pr Cd1 46.64(3) 1_445 4_554
As1 Pr Cd1 133.36(3) 13_565 4_554
As1 Pr Cd1 46.64(3) 1_545 4_554
Cd1 Pr Cd1 107.52(4) 16_446 4_554
Cd1 Pr Cd1 72.48(4) 4_664 4_554
Cd1 Pr Cd1 180.00(6) 16_556 4_554
As1 Pr Cd1 46.64(3) . 4_564
As1 Pr Cd1 133.36(3) 13 4_564
As1 Pr Cd1 133.36(3) 13_665 4_564
As1 Pr Cd1 46.64(3) 1_445 4_564
As1 Pr Cd1 80.27(6) 13_565 4_564
As1 Pr Cd1 99.73(6) 1_545 4_564
Cd1 Pr Cd1 107.52(4) 16_446 4_564
Cd1 Pr Cd1 72.48(4) 4_664 4_564
Cd1 Pr Cd1 107.52(4) 16_556 4_564
Cd1 Pr Cd1 72.48(4) 4_554 4_564
As1 Pr Cd1 133.36(3) . 16_546
As1 Pr Cd1 46.64(3) 13 16_546
As1 Pr Cd1 46.64(3) 13_665 16_546
As1 Pr Cd1 133.36(3) 1_445 16_546
As1 Pr Cd1 99.73(6) 13_565 16_546
As1 Pr Cd1 80.27(6) 1_545 16_546
Cd1 Pr Cd1 72.48(4) 16_446 16_546
Cd1 Pr Cd1 107.52(4) 4_664 16_546
Cd1 Pr Cd1 72.48(4) 16_556 16_546
Cd1 Pr Cd1 107.52(4) 4_554 16_546
Cd1 Pr Cd1 180.00(6) 4_564 16_546
As2 Cd1 As2 18.4(5) 13_666 14_566
As2 Cd1 As2 18.4(4) 13_666 15_556
As2 Cd1 As2 18.4(4) 14_566 15_556
As2 Cd1 As1 117.43(14) 13_666 4_665
As2 Cd1 As1 117.43(14) 14_566 4_665
As2 Cd1 As1 101.8(3) 15_556 4_665
As2 Cd1 As1 117.43(14) 13_666 4_565
As2 Cd1 As1 101.8(3) 14_566 4_565
As2 Cd1 As1 117.43(14) 15_556 4_565
As1 Cd1 As1 106.34(10) 4_665 4_565
As2 Cd1 As1 101.8(3) 13_666 4_675
As2 Cd1 As1 117.43(14) 14_566 4_675
As2 Cd1 As1 117.43(14) 15_556 4_675
As1 Cd1 As1 106.34(10) 4_665 4_675
As1 Cd1 As1 106.33(10) 4_565 4_675
As2 Cd1 Pr 147.6(3) 13_666 4
As2 Cd1 Pr 130.94(17) 14_566 4
As2 Cd1 Pr 130.94(17) 15_556 4
As1 Cd1 Pr 53.52(6) 4_665 4
As1 Cd1 Pr 53.52(6) 4_565 4
As1 Cd1 Pr 110.60(11) 4_675 4
As2 Cd1 Pr 130.94(16) 13_666 4_565
As2 Cd1 Pr 130.94(16) 14_566 4_565
As2 Cd1 Pr 147.6(3) 15_556 4_565
As1 Cd1 Pr 110.60(11) 4_665 4_565
As1 Cd1 Pr 53.52(6) 4_565 4_565
As1 Cd1 Pr 53.52(6) 4_675 4_565
Pr Cd1 Pr 72.48(4) 4 4_565
As2 Cd1 Pr 130.94(17) 13_666 4_665
As2 Cd1 Pr 147.6(3) 14_566 4_665
As2 Cd1 Pr 130.94(17) 15_556 4_665
As1 Cd1 Pr 53.52(6) 4_665 4_665
As1 Cd1 Pr 110.60(11) 4_565 4_665
As1 Cd1 Pr 53.52(6) 4_675 4_665
Pr Cd1 Pr 72.48(4) 4 4_665
Pr Cd1 Pr 72.48(4) 4_565 4_665
Cd2 Cd2 Cd2 60.0 2_665 3_565
Cd2 Cd2 As2 76.3(3) 2_665 3_665
Cd2 Cd2 As2 136.3(3) 3_565 3_665
Cd2 Cd2 As2 136.3(3) 2_665 2
Cd2 Cd2 As2 76.3(3) 3_565 2
As2 Cd2 As2 147.3(7) 3_665 2
Cd2 Cd2 As2 89.7(3) 2_665 .
Cd2 Cd2 As2 149.7(4) 3_565 .
As2 Cd2 As2 13.4(3) 3_665 .
As2 Cd2 As2 133.9(6) 2 .
Cd2 Cd2 As2 149.7(3) 2_665 1_455
Cd2 Cd2 As2 89.7(3) 3_565 1_455
As2 Cd2 As2 133.9(6) 3_665 1_455
As2 Cd2 As2 13.4(3) 2 1_455
As2 Cd2 As2 120.5(7) . 1_455
Cd2 Cd2 As2 30.000(1) 2_665 1_565
Cd2 Cd2 As2 30.000(3) 3_565 1_565
As2 Cd2 As2 106.3(3) 3_665 1_565
As2 Cd2 As2 106.3(3) 2 1_565
As2 Cd2 As2 119.7(3) . 1_565
As2 Cd2 As2 119.7(3) 1_455 1_565
Cd2 Cd2 As2 71.2(3) 2_665 2_655
Cd2 Cd2 As2 131.2(3) 3_565 2_655
As2 Cd2 As2 5.13(13) 3_665 2_655
As2 Cd2 As2 152.5(6) 2 2_655
As2 Cd2 As2 18.5(4) . 2_655
As2 Cd2 As2 139.1(5) 1_455 2_655
As2 Cd2 As2 101.2(3) 1_565 2_655
Cd2 Cd2 As2 131.2(3) 2_665 3_565
Cd2 Cd2 As2 71.2(3) 3_565 3_565
As2 Cd2 As2 152.5(6) 3_665 3_565
As2 Cd2 As2 5.13(14) 2 3_565
As2 Cd2 As2 139.1(5) . 3_565
As2 Cd2 As2 18.5(4) 1_455 3_565
As2 Cd2 As2 101.2(3) 1_565 3_565
As2 Cd2 As2 157.6(6) 2_655 3_565
Cd1 As1 Cd1 106.33(10) 4_664 4_674
Cd1 As1 Cd1 106.33(10) 4_664 4_564
Cd1 As1 Cd1 106.33(10) 4_674 4_564
Cd1 As1 Pr 169.14(13) 4_664 1_565
Cd1 As1 Pr 79.84(4) 4_674 1_565
Cd1 As1 Pr 79.84(4) 4_564 1_565
Cd1 As1 Pr 79.84(4) 4_664 .
Cd1 As1 Pr 169.13(13) 4_674 .
Cd1 As1 Pr 79.84(4) 4_564 .
Pr As1 Pr 92.72(8) 1_565 .
Cd1 As1 Pr 79.84(4) 4_664 1_665
Cd1 As1 Pr 79.84(4) 4_674 1_665
Cd1 As1 Pr 169.13(13) 4_564 1_665
Pr As1 Pr 92.72(8) 1_565 1_665
Pr As1 Pr 92.72(8) . 1_665
As2 As2 As2 60.0 2_655 3_665
As2 As2 Cd2 163.7(3) 2_655 3
As2 As2 Cd2 136.3(3) 3_665 3
As2 As2 Cd2 136.3(3) 2_655 2_655
As2 As2 Cd2 163.7(3) 3_665 2_655
Cd2 As2 Cd2 27.3(7) 3 2_655
As2 As2 Cd2 30.3(3) 2_655 1_655
As2 As2 Cd2 90.3(3) 3_665 1_655
Cd2 As2 Cd2 133.4(3) 3 1_655
Cd2 As2 Cd2 106.1(6) 2_655 1_655
As2 As2 Cd2 90.3(3) 2_655 .
As2 As2 Cd2 30.3(3) 3_665 .
Cd2 As2 Cd2 106.1(6) 3 .
Cd2 As2 Cd2 133.4(3) 2_655 .
Cd2 As2 Cd2 120.5(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 13.7(3) 3 1_545
Cd2 As2 Cd2 13.7(3) 2_655 1_545
Cd2 As2 Cd2 119.7(3) 1_655 1_545
Cd2 As2 Cd2 119.7(3) . 1_545
As2 As2 Cd1 80.8(2) 2_655 13_666
As2 As2 Cd1 80.8(2) 3_665 13_666
Cd2 As2 Cd1 100.3(2) 3 13_666
Cd2 As2 Cd1 100.3(2) 2_655 13_666
Cd2 As2 Cd1 84.75(17) 1_655 13_666
Cd2 As2 Cd1 84.75(17) . 13_666
Cd2 As2 Cd1 100.6(3) 1_545 13_666
As2 As2 Cd1 80.8(2) 2_655 4_664
As2 As2 Cd1 80.8(2) 3_665 4_664
Cd2 As2 Cd1 100.3(2) 3 4_664
Cd2 As2 Cd1 100.3(2) 2_655 4_664
Cd2 As2 Cd1 84.75(17) 1_655 4_664
Cd2 As2 Cd1 84.75(17) . 4_664
Cd2 As2 Cd1 100.6(3) 1_545 4_664
Cd1 As2 Cd1 158.7(5) 13_666 4_664
As2 As2 Cd2 11.2(3) 2_655 3_665
As2 As2 Cd2 71.2(3) 3_665 3_665
Cd2 As2 Cd2 152.5(6) 3 3_665
Cd2 As2 Cd2 125.13(13) 2_655 3_665
Cd2 As2 Cd2 19.1(5) 1_655 3_665
Cd2 As2 Cd2 101.5(4) . 3_665
Cd2 As2 Cd2 138.8(3) 1_545 3_665
Cd1 As2 Cd2 82.0(2) 13_666 3_665
Cd1 As2 Cd2 82.0(2) 4_664 3_665
As2 As2 Cd2 71.2(3) 2_655 2_665
As2 As2 Cd2 11.2(3) 3_665 2_665
Cd2 As2 Cd2 125.13(13) 3 2_665
Cd2 As2 Cd2 152.5(6) 2_655 2_665
Cd2 As2 Cd2 101.5(4) 1_655 2_665
Cd2 As2 Cd2 19.1(5) . 2_665
Cd2 As2 Cd2 138.8(3) 1_545 2_665
Cd1 As2 Cd2 82.0(2) 13_666 2_665
Cd1 As2 Cd2 82.0(2) 4_664 2_665
Cd2 As2 Cd2 82.4(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
Pr As1 3.0346(19) .
Pr As1 3.0347(19) 13
Pr As1 3.0347(19) 13_665
Pr As1 3.0347(19) 1_445
Pr As1 3.0347(19) 13_565
Pr As1 3.0347(19) 1_545
Pr Cd1 3.715(2) 16_446
Pr Cd1 3.715(2) 4_664
Pr Cd1 3.715(2) 16_556
Pr Cd1 3.715(2) 4_554
Pr Cd1 3.715(2) 4_564
Pr Cd1 3.715(2) 16_546
Cd1 As2 2.656(4) 13_666
Cd1 As2 2.656(3) 14_566
Cd1 As2 2.656(3) 15_556
Cd1 As1 2.7438(17) 4_665
Cd1 As1 2.7439(17) 4_565
Cd1 As1 2.7439(17) 4_675
Cd1 Pr 3.715(2) 4
Cd1 Pr 3.715(2) 4_565
Cd1 Pr 3.715(2) 4_665
Cd2 Cd2 0.87(2) 2_665
Cd2 Cd2 0.87(2) 3_565
Cd2 As2 1.846(12) 3_665
Cd2 As2 1.846(12) 2
Cd2 As2 2.529(9) .
Cd2 As2 2.529(8) 1_455
Cd2 As2 2.549(17) 1_565
Cd2 As2 2.672(10) 2_655
Cd2 As2 2.672(10) 3_565
As1 Cd1 2.7439(17) 4_664
As1 Cd1 2.7439(17) 4_674
As1 Cd1 2.7439(17) 4_564
As1 Pr 3.0346(19) 1_565
As1 Pr 3.0346(19) 1_665
As2 As2 0.85(2) 2_655
As2 As2 0.85(2) 3_665
As2 Cd2 1.846(12) 3
As2 Cd2 1.846(12) 2_655
As2 Cd2 2.529(8) 1_655
As2 Cd2 2.549(17) 1_545
As2 Cd1 2.656(3) 13_666
As2 Cd1 2.656(3) 4_664
As2 Cd2 2.672(9) 3_665
As2 Cd2 2.672(9) 2_665
