#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:17:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179370 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/67/4326724.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_4326724
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     'Nd Zn3 As3'
_chemical_formula_sum            'As3 Nd Zn3'
_chemical_formula_weight         565.11
_chemical_name_common            'neodymium zinc arsenide (1/3/3)'
_chemical_name_systematic        'neodymium zinc 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                   4.1655(2)
_cell_length_b                   4.1655(2)
_cell_length_c                   20.4267(9)
_cell_measurement_reflns_used    6165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.97
_cell_measurement_theta_min      3.99
_cell_volume                     306.95(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0105
_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       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3864
_diffrn_reflns_theta_full        32.97
_diffrn_reflns_theta_max         32.97
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    35.798
_exptl_absorpt_correction_T_max  0.3418
_exptl_absorpt_correction_T_min  0.0358
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.114
_exptl_crystal_description       plate
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.440
_refine_diff_density_min         -4.599
_refine_diff_density_rms         0.839
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.480
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.480
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0739
_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)+(0.0000P)²+66.0297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                272
_reflns_number_total             272
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic201708x_si_002_4.cif
_cod_data_source_block           NdZn3As3
_cod_database_code               4326724
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
Nd Nd 0.0000 0.0000 0.0000 0.0107(7) Uani 1 12 d S
Zn1 Zn 0.3333 0.6667 0.6306(2) 0.0157(11) Uani 1 6 d S
Zn2 Zn 0.267(2) 0.534(4) 0.2500 0.027(3) Uani 0.33 4 d SP
As1 As 0.3333 0.6667 0.08657(19) 0.0108(9) Uani 1 6 d S
As2 As 0.6019(15) 0.204(3) 0.2500 0.0112(17) 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
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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 Nd As1 180.0 . 13
As1 Nd As1 91.51(8) . 13_665
As1 Nd As1 88.49(8) 13 13_665
As1 Nd As1 88.49(8) . 1_445
As1 Nd As1 91.51(8) 13 1_445
As1 Nd As1 180.00(12) 13_665 1_445
As1 Nd As1 91.51(8) . 13_565
As1 Nd As1 88.49(8) 13 13_565
As1 Nd As1 88.49(8) 13_665 13_565
As1 Nd As1 91.51(8) 1_445 13_565
As1 Nd As1 88.49(8) . 1_545
As1 Nd As1 91.51(8) 13 1_545
As1 Nd As1 91.51(8) 13_665 1_545
As1 Nd As1 88.49(8) 1_445 1_545
As1 Nd As1 180.00(12) 13_565 1_545
As1 Nd Zn1 135.21(3) . 16_446
As1 Nd Zn1 44.79(3) 13 16_446
As1 Nd Zn1 95.72(8) 13_665 16_446
As1 Nd Zn1 84.28(8) 1_445 16_446
As1 Nd Zn1 44.79(3) 13_565 16_446
As1 Nd Zn1 135.21(3) 1_545 16_446
As1 Nd Zn1 44.79(3) . 4_664
As1 Nd Zn1 135.21(3) 13 4_664
As1 Nd Zn1 84.28(8) 13_665 4_664
As1 Nd Zn1 95.72(8) 1_445 4_664
As1 Nd Zn1 135.21(3) 13_565 4_664
As1 Nd Zn1 44.79(3) 1_545 4_664
Zn1 Nd Zn1 180.00(10) 16_446 4_664
As1 Nd Zn1 84.28(8) . 16_556
As1 Nd Zn1 95.72(8) 13 16_556
As1 Nd Zn1 44.79(3) 13_665 16_556
As1 Nd Zn1 135.21(3) 1_445 16_556
As1 Nd Zn1 44.79(3) 13_565 16_556
As1 Nd Zn1 135.21(3) 1_545 16_556
Zn1 Nd Zn1 70.90(8) 16_446 16_556
Zn1 Nd Zn1 109.10(8) 4_664 16_556
As1 Nd Zn1 95.72(8) . 4_554
As1 Nd Zn1 84.28(8) 13 4_554
As1 Nd Zn1 135.21(3) 13_665 4_554
As1 Nd Zn1 44.79(3) 1_445 4_554
As1 Nd Zn1 135.21(3) 13_565 4_554
As1 Nd Zn1 44.79(3) 1_545 4_554
Zn1 Nd Zn1 109.10(8) 16_446 4_554
Zn1 Nd Zn1 70.90(8) 4_664 4_554
Zn1 Nd Zn1 180.00(10) 16_556 4_554
As1 Nd Zn1 44.79(3) . 4_564
As1 Nd Zn1 135.21(3) 13 4_564
As1 Nd Zn1 135.21(3) 13_665 4_564
As1 Nd Zn1 44.79(3) 1_445 4_564
As1 Nd Zn1 84.28(8) 13_565 4_564
As1 Nd Zn1 95.72(8) 1_545 4_564
Zn1 Nd Zn1 109.10(8) 16_446 4_564
Zn1 Nd Zn1 70.90(8) 4_664 4_564
Zn1 Nd Zn1 109.10(8) 16_556 4_564
Zn1 Nd Zn1 70.90(8) 4_554 4_564
As1 Nd Zn1 135.21(3) . 16_546
As1 Nd Zn1 44.79(3) 13 16_546
As1 Nd Zn1 44.79(3) 13_665 16_546
As1 Nd Zn1 135.21(3) 1_445 16_546
As1 Nd Zn1 95.72(8) 13_565 16_546
As1 Nd Zn1 84.28(8) 1_545 16_546
Zn1 Nd Zn1 70.90(8) 16_446 16_546
Zn1 Nd Zn1 109.10(8) 4_664 16_546
Zn1 Nd Zn1 70.90(8) 16_556 16_546
Zn1 Nd Zn1 109.10(8) 4_554 16_546
Zn1 Nd Zn1 180.00(10) 4_564 16_546
As2 Zn1 As2 18.8(4) 15_556 13_666
As2 Zn1 As2 18.8(4) 15_556 14_566
As2 Zn1 As2 18.8(4) 13_666 14_566
As2 Zn1 As1 99.6(3) 15_556 4_665
As2 Zn1 As1 115.58(17) 13_666 4_665
As2 Zn1 As1 115.58(17) 14_566 4_665
As2 Zn1 As1 115.58(17) 15_556 4_565
As2 Zn1 As1 115.58(17) 13_666 4_565
As2 Zn1 As1 99.6(3) 14_566 4_565
As1 Zn1 As1 108.44(13) 4_665 4_565
As2 Zn1 As1 115.58(17) 15_556 4_675
As2 Zn1 As1 99.6(3) 13_666 4_675
As2 Zn1 As1 115.58(17) 14_566 4_675
As1 Zn1 As1 108.44(13) 4_665 4_675
As1 Zn1 As1 108.44(13) 4_565 4_675
As2 Zn1 Nd 131.79(16) 15_556 4
As2 Zn1 Nd 148.8(3) 13_666 4
As2 Zn1 Nd 131.79(17) 14_566 4
As1 Zn1 Nd 55.00(9) 4_665 4
As1 Zn1 Nd 55.00(9) 4_565 4
As1 Zn1 Nd 111.56(17) 4_675 4
As2 Zn1 Nd 148.8(3) 15_556 4_565
As2 Zn1 Nd 131.79(16) 13_666 4_565
As2 Zn1 Nd 131.79(16) 14_566 4_565
As1 Zn1 Nd 111.56(17) 4_665 4_565
As1 Zn1 Nd 55.00(9) 4_565 4_565
As1 Zn1 Nd 55.00(9) 4_675 4_565
Nd Zn1 Nd 70.90(8) 4 4_565
As2 Zn1 Nd 131.79(16) 15_556 4_665
As2 Zn1 Nd 131.79(17) 13_666 4_665
As2 Zn1 Nd 148.8(3) 14_566 4_665
As1 Zn1 Nd 55.00(9) 4_665 4_665
As1 Zn1 Nd 111.56(17) 4_565 4_665
As1 Zn1 Nd 55.00(9) 4_675 4_665
Nd Zn1 Nd 70.90(8) 4 4_665
Nd Zn1 Nd 70.90(8) 4_565 4_665
Zn2 Zn2 Zn2 60.000(6) 3_565 2_665
Zn2 Zn2 As2 76.2(5) 3_565 2
Zn2 Zn2 As2 136.2(5) 2_665 2
Zn2 Zn2 As2 136.2(5) 3_565 3_665
Zn2 Zn2 As2 76.2(5) 2_665 3_665
As2 Zn2 As2 147.5(9) 2 3_665
Zn2 Zn2 As2 89.7(4) 3_565 1_455
Zn2 Zn2 As2 149.7(4) 2_665 1_455
As2 Zn2 As2 13.5(3) 2 1_455
As2 Zn2 As2 134.0(8) 3_665 1_455
Zn2 Zn2 As2 149.7(4) 3_565 .
Zn2 Zn2 As2 89.7(4) 2_665 .
As2 Zn2 As2 134.0(8) 2 .
As2 Zn2 As2 13.5(3) 3_665 .
As2 Zn2 As2 120.5(8) 1_455 .
Zn2 Zn2 As2 30.000(3) 3_565 1_565
Zn2 Zn2 As2 30.001(1) 2_665 1_565
As2 Zn2 As2 106.2(5) 2 1_565
As2 Zn2 As2 106.2(5) 3_665 1_565
As2 Zn2 As2 119.7(4) 1_455 1_565
As2 Zn2 As2 119.7(4) . 1_565
Zn2 Zn2 As2 71.1(3) 3_565 3_565
Zn2 Zn2 As2 131.1(3) 2_665 3_565
As2 Zn2 As2 5.12(17) 2 3_565
As2 Zn2 As2 152.6(8) 3_665 3_565
As2 Zn2 As2 18.6(4) 1_455 3_565
As2 Zn2 As2 139.1(7) . 3_565
As2 Zn2 As2 101.1(3) 1_565 3_565
Zn2 Zn2 As2 131.1(4) 3_565 2_655
Zn2 Zn2 As2 71.1(3) 2_665 2_655
As2 Zn2 As2 152.6(8) 2 2_655
As2 Zn2 As2 5.12(17) 3_665 2_655
As2 Zn2 As2 139.1(7) 1_455 2_655
As2 Zn2 As2 18.6(4) . 2_655
As2 Zn2 As2 101.1(4) 1_565 2_655
As2 Zn2 As2 157.8(7) 3_565 2_655
Zn1 As1 Zn1 108.44(13) 4_664 4_674
Zn1 As1 Zn1 108.44(13) 4_664 4_564
Zn1 As1 Zn1 108.44(13) 4_674 4_564
Zn1 As1 Nd 164.16(17) 4_664 1_565
Zn1 As1 Nd 80.21(7) 4_674 1_565
Zn1 As1 Nd 80.21(7) 4_564 1_565
Zn1 As1 Nd 80.21(7) 4_664 .
Zn1 As1 Nd 164.16(17) 4_674 .
Zn1 As1 Nd 80.21(7) 4_564 .
Nd As1 Nd 88.49(8) 1_565 .
Zn1 As1 Nd 80.21(7) 4_664 1_665
Zn1 As1 Nd 80.21(7) 4_674 1_665
Zn1 As1 Nd 164.16(17) 4_564 1_665
Nd As1 Nd 88.49(8) 1_565 1_665
Nd As1 Nd 88.49(8) . 1_665
As2 As2 As2 60.001(12) 3_665 2_655
As2 As2 Zn2 136.2(5) 3_665 3
As2 As2 Zn2 163.8(5) 2_655 3
As2 As2 Zn2 163.8(5) 3_665 2_655
As2 As2 Zn2 136.2(5) 2_655 2_655
Zn2 As2 Zn2 27.5(9) 3 2_655
As2 As2 Zn2 30.3(4) 3_665 .
As2 As2 Zn2 90.3(4) 2_655 .
Zn2 As2 Zn2 106.0(8) 3 .
Zn2 As2 Zn2 133.5(3) 2_655 .
As2 As2 Zn2 90.3(4) 3_665 1_655
As2 As2 Zn2 30.3(4) 2_655 1_655
Zn2 As2 Zn2 133.5(3) 3 1_655
Zn2 As2 Zn2 106.0(8) 2_655 1_655
Zn2 As2 Zn2 120.5(8) . 1_655
As2 As2 Zn2 150.001(6) 3_665 1_545
As2 As2 Zn2 149.998(1) 2_655 1_545
Zn2 As2 Zn2 13.8(5) 3 1_545
Zn2 As2 Zn2 13.8(5) 2_655 1_545
Zn2 As2 Zn2 119.7(4) . 1_545
Zn2 As2 Zn2 119.7(4) 1_655 1_545
As2 As2 Zn1 80.6(2) 3_665 13_666
As2 As2 Zn1 80.6(2) 2_655 13_666
Zn2 As2 Zn1 100.5(2) 3 13_666
Zn2 As2 Zn1 100.5(2) 2_655 13_666
Zn2 As2 Zn1 84.64(17) . 13_666
Zn2 As2 Zn1 84.65(17) 1_655 13_666
Zn2 As2 Zn1 100.8(2) 1_545 13_666
As2 As2 Zn1 80.6(2) 3_665 4_664
As2 As2 Zn1 80.6(2) 2_655 4_664
Zn2 As2 Zn1 100.5(2) 3 4_664
Zn2 As2 Zn1 100.5(2) 2_655 4_664
Zn2 As2 Zn1 84.64(17) . 4_664
Zn2 As2 Zn1 84.65(17) 1_655 4_664
Zn2 As2 Zn1 100.8(2) 1_545 4_664
Zn1 As2 Zn1 158.3(5) 13_666 4_664
As2 As2 Zn2 11.1(4) 3_665 2_665
As2 As2 Zn2 71.1(4) 2_655 2_665
Zn2 As2 Zn2 125.13(16) 3 2_665
Zn2 As2 Zn2 152.6(8) 2_655 2_665
Zn2 As2 Zn2 19.1(7) . 2_665
Zn2 As2 Zn2 101.4(4) 1_655 2_665
Zn2 As2 Zn2 138.9(4) 1_545 2_665
Zn1 As2 Zn2 81.9(2) 13_666 2_665
Zn1 As2 Zn2 81.9(2) 4_664 2_665
As2 As2 Zn2 71.1(4) 3_665 3_665
As2 As2 Zn2 11.1(3) 2_655 3_665
Zn2 As2 Zn2 152.6(8) 3 3_665
Zn2 As2 Zn2 125.12(17) 2_655 3_665
Zn2 As2 Zn2 101.4(4) . 3_665
Zn2 As2 Zn2 19.1(7) 1_655 3_665
Zn2 As2 Zn2 138.9(3) 1_545 3_665
Zn1 As2 Zn2 81.9(2) 13_666 3_665
Zn1 As2 Zn2 81.9(2) 4_664 3_665
Zn2 As2 Zn2 82.2(7) 2_665 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd As1 2.985(2) .
Nd As1 2.985(2) 13
Nd As1 2.985(2) 13_665
Nd As1 2.985(2) 1_445
Nd As1 2.985(2) 13_565
Nd As1 2.985(2) 1_545
Nd Zn1 3.591(4) 16_446
Nd Zn1 3.591(4) 4_664
Nd Zn1 3.591(4) 16_556
Nd Zn1 3.591(4) 4_554
Nd Zn1 3.591(4) 4_564
Nd Zn1 3.591(4) 16_546
Zn1 As2 2.484(5) 15_556
Zn1 As2 2.484(5) 13_666
Zn1 As2 2.484(5) 14_566
Zn1 As1 2.567(2) 4_665
Zn1 As1 2.567(2) 4_565
Zn1 As1 2.567(2) 4_675
Zn1 Nd 3.591(4) 4
Zn1 Nd 3.591(4) 4_565
Zn1 Nd 3.591(4) 4_665
Zn2 Zn2 0.83(3) 3_565
Zn2 Zn2 0.83(3) 2_665
Zn2 As2 1.748(11) 2
Zn2 As2 1.748(11) 3_665
Zn2 As2 2.399(10) 1_455
Zn2 As2 2.399(10) .
Zn2 As2 2.42(2) 1_565
Zn2 As2 2.535(9) 3_565
Zn2 As2 2.535(9) 2_655
As1 Zn1 2.567(2) 4_664
As1 Zn1 2.567(2) 4_674
As1 Zn1 2.567(2) 4_564
As1 Nd 2.985(2) 1_565
As1 Nd 2.985(2) 1_665
As2 As2 0.809(19) 3_665
As2 As2 0.810(19) 2_655
As2 Zn2 1.748(11) 3
As2 Zn2 1.748(11) 2_655
As2 Zn2 2.399(10) 1_655
As2 Zn2 2.42(2) 1_545
As2 Zn1 2.484(5) 13_666
As2 Zn1 2.484(5) 4_664
As2 Zn2 2.535(9) 2_665
As2 Zn2 2.535(9) 3_665
