#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/52/4335280.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_4335280
loop_
_publ_author_name
'Xinsong Lin'
'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
;
 Homologous Series of Rare-Earth Zinc Arsenides REZn2-xAs2.n(REAs) (RE=
 La-Nd, Sm;n= 3, 4, 5, 6)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7261
_journal_page_last               7270
_journal_paper_doi               10.1021/ic400933v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Pr7 Zn1.80 As8'
_chemical_formula_sum            'As8 Pr7 Zn1.8'
_chemical_formula_weight         1703.40
_chemical_name_common            'praseodymium zinc arsenide (7/1.8/8)'
_chemical_name_systematic        'praseodymium zinc arsenide (7/1.8/8)'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_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            1
_cell_length_a                   4.254(7)
_cell_length_b                   4.254(7)
_cell_length_c                   27.82(5)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      5.87
_cell_volume                     436.0(13)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'φ and 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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0740
_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       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            6105
_diffrn_reflns_theta_full        33.26
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    36.604
_exptl_absorpt_correction_T_max  0.5688
_exptl_absorpt_correction_T_min  0.4641
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.487
_exptl_crystal_description       irregular
_exptl_crystal_F_000             731
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.341
_refine_diff_density_min         -2.426
_refine_diff_density_rms         0.455
_refine_ls_extinction_coef       0.0009(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   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                473
_reflns_number_total             764
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic400933v_si_002_1.cif
_cod_data_source_block           pr7zn1.8as8
_cod_original_cell_volume        436.0(12)
_cod_original_formula_sum        'As8 Pr7 Zn1.80'
_cod_database_code               4335280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
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
Pr1 Pr 0.3333 0.6667 0.24995(3) 0.0098(2) Uani 1 6 d S
Pr2 Pr 0.3333 0.6667 0.87497(3) 0.0098(2) Uani 1 6 d S
Pr3 Pr 0.0000 0.0000 0.37525(3) 0.0123(2) Uani 1 6 d S
Pr4 Pr 0.0000 0.0000 0.0000 0.0097(3) Uani 1 12 d S
Zn Zn 0.3333 0.6667 0.53265(9) 0.0237(8) Uani 0.879(9) 6 d SP
As1 As 0.3333 0.6667 0.06291(5) 0.0097(3) Uani 1 6 d S
As2 As 0.3333 0.6667 0.44056(6) 0.0130(4) Uani 1 6 d S
As3 As 0.3333 0.6667 0.68541(5) 0.0099(3) Uani 1 6 d S
As4 As 0.0000 0.0000 0.18862(5) 0.0090(3) Uani 1 6 d S
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'
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
As4 Pr1 As4 90.68(9) . 1_565
As4 Pr1 As4 90.68(9) . 1_665
As4 Pr1 As4 90.68(10) 1_565 1_665
As4 Pr1 As3 90.32(9) . 7_666
As4 Pr1 As3 178.58(4) 1_565 7_666
As4 Pr1 As3 90.32(9) 1_665 7_666
As4 Pr1 As3 178.58(4) . 7_676
As4 Pr1 As3 90.32(9) 1_565 7_676
As4 Pr1 As3 90.32(9) 1_665 7_676
As3 Pr1 As3 88.66(10) 7_666 7_676
As4 Pr1 As3 90.32(9) . 7_566
As4 Pr1 As3 90.32(9) 1_565 7_566
As4 Pr1 As3 178.58(4) 1_665 7_566
As3 Pr1 As3 88.66(10) 7_666 7_566
As3 Pr1 As3 88.66(10) 7_676 7_566
As1 Pr2 As1 90.19(10) 7_666 7_676
As1 Pr2 As1 90.19(10) 7_666 7_566
As1 Pr2 As1 90.19(10) 7_676 7_566
As1 Pr2 As4 179.36(4) 7_666 7_566
As1 Pr2 As4 90.25(9) 7_676 7_566
As1 Pr2 As4 90.25(9) 7_566 7_566
As1 Pr2 As4 90.25(9) 7_666 7_556
As1 Pr2 As4 179.36(4) 7_676 7_556
As1 Pr2 As4 90.25(9) 7_566 7_556
As4 Pr2 As4 89.29(10) 7_566 7_556
As1 Pr2 As4 90.25(9) 7_666 7_666
As1 Pr2 As4 90.25(9) 7_676 7_666
As1 Pr2 As4 179.36(4) 7_566 7_666
As4 Pr2 As4 89.29(10) 7_566 7_666
As4 Pr2 As4 89.29(10) 7_556 7_666
As3 Pr3 As3 91.09(9) 7_556 7_666
As3 Pr3 As3 91.09(9) 7_556 7_566
As3 Pr3 As3 91.09(9) 7_666 7_566
As3 Pr3 As2 178.00(4) 7_556 .
As3 Pr3 As2 90.31(9) 7_666 .
As3 Pr3 As2 90.31(9) 7_566 .
As3 Pr3 As2 90.31(9) 7_556 1_445
As3 Pr3 As2 178.00(4) 7_666 1_445
As3 Pr3 As2 90.31(9) 7_566 1_445
As2 Pr3 As2 88.25(10) . 1_445
As3 Pr3 As2 90.31(9) 7_556 1_545
As3 Pr3 As2 90.31(9) 7_666 1_545
As3 Pr3 As2 178.00(4) 7_566 1_545
As2 Pr3 As2 88.25(10) . 1_545
As2 Pr3 As2 88.25(10) 1_445 1_545
As3 Pr3 Zn 133.95(5) 7_556 7_666
As3 Pr3 Zn 80.70(13) 7_666 7_666
As3 Pr3 Zn 133.94(5) 7_566 7_666
As2 Pr3 Zn 44.97(5) . 7_666
As2 Pr3 Zn 97.30(14) 1_445 7_666
As2 Pr3 Zn 44.97(5) 1_545 7_666
As3 Pr3 Zn 80.70(13) 7_556 7_556
As3 Pr3 Zn 133.95(5) 7_666 7_556
As3 Pr3 Zn 133.94(5) 7_566 7_556
As2 Pr3 Zn 97.30(14) . 7_556
As2 Pr3 Zn 44.97(5) 1_445 7_556
As2 Pr3 Zn 44.97(5) 1_545 7_556
Zn Pr3 Zn 73.64(11) 7_666 7_556
As3 Pr3 Zn 133.94(5) 7_556 7_566
As3 Pr3 Zn 133.94(5) 7_666 7_566
As3 Pr3 Zn 80.70(13) 7_566 7_566
As2 Pr3 Zn 44.97(5) . 7_566
As2 Pr3 Zn 44.97(5) 1_445 7_566
As2 Pr3 Zn 97.30(14) 1_545 7_566
Zn Pr3 Zn 73.64(11) 7_666 7_566
Zn Pr3 Zn 73.64(11) 7_556 7_566
As1 Pr4 As1 180.0 . 7
As1 Pr4 As1 90.29(10) . 7_665
As1 Pr4 As1 89.71(10) 7 7_665
As1 Pr4 As1 89.71(10) . 1_445
As1 Pr4 As1 90.29(10) 7 1_445
As1 Pr4 As1 180.00(5) 7_665 1_445
As1 Pr4 As1 89.71(10) . 1_545
As1 Pr4 As1 90.29(9) 7 1_545
As1 Pr4 As1 90.29(10) 7_665 1_545
As1 Pr4 As1 89.71(10) 1_445 1_545
As1 Pr4 As1 90.29(10) . 7_565
As1 Pr4 As1 89.71(9) 7 7_565
As1 Pr4 As1 89.71(10) 7_665 7_565
As1 Pr4 As1 90.29(10) 1_445 7_565
As1 Pr4 As1 180.00(5) 1_545 7_565
As2 Zn As2 106.88(7) . 7_666
As2 Zn As2 106.88(7) . 7_676
As2 Zn As2 111.93(7) 7_666 7_676
As2 Zn As2 106.88(7) . 7_566
As2 Zn As2 111.93(7) 7_666 7_566
As2 Zn As2 111.93(7) 7_676 7_566
As2 Zn Zn 53.52(10) . 7_666
As2 Zn Zn 53.37(11) 7_666 7_666
As2 Zn Zn 123.87(4) 7_676 7_666
As2 Zn Zn 123.87(4) 7_566 7_666
As2 Zn Zn 53.52(10) . 7_566
As2 Zn Zn 123.87(4) 7_666 7_566
As2 Zn Zn 123.87(4) 7_676 7_566
As2 Zn Zn 53.37(11) 7_566 7_566
Zn Zn Zn 88.26(14) 7_666 7_566
As2 Zn Zn 53.52(10) . 7_676
As2 Zn Zn 123.87(4) 7_666 7_676
As2 Zn Zn 53.37(11) 7_676 7_676
As2 Zn Zn 123.87(4) 7_566 7_676
Zn Zn Zn 88.26(14) 7_666 7_676
Zn Zn Zn 88.26(14) 7_566 7_676
As2 Zn Pr3 136.21(7) . 7_666
As2 Zn Pr3 57.27(4) 7_666 7_666
As2 Zn Pr3 57.27(4) 7_676 7_666
As2 Zn Pr3 116.91(14) 7_566 7_666
Zn Zn Pr3 98.69(11) 7_666 7_666
Zn Zn Pr3 170.27(10) 7_566 7_666
Zn Zn Pr3 98.69(11) 7_676 7_666
As2 Zn Pr3 136.21(7) . 7_566
As2 Zn Pr3 116.91(14) 7_666 7_566
As2 Zn Pr3 57.27(4) 7_676 7_566
As2 Zn Pr3 57.27(4) 7_566 7_566
Zn Zn Pr3 170.27(10) 7_666 7_566
Zn Zn Pr3 98.69(11) 7_566 7_566
Zn Zn Pr3 98.69(11) 7_676 7_566
Pr3 Zn Pr3 73.64(11) 7_666 7_566
As2 Zn Pr3 136.21(7) . 7_556
As2 Zn Pr3 57.27(4) 7_666 7_556
As2 Zn Pr3 116.91(14) 7_676 7_556
As2 Zn Pr3 57.27(4) 7_566 7_556
Zn Zn Pr3 98.69(11) 7_666 7_556
Zn Zn Pr3 98.69(11) 7_566 7_556
Zn Zn Pr3 170.27(10) 7_676 7_556
Pr3 Zn Pr3 73.64(11) 7_666 7_556
Pr3 Zn Pr3 73.64(11) 7_566 7_556
Pr2 As1 Pr2 90.19(10) 7_666 7_676
Pr2 As1 Pr2 90.19(10) 7_666 7_566
Pr2 As1 Pr2 90.19(10) 7_676 7_566
Pr2 As1 Pr4 179.66(5) 7_666 1_565
Pr2 As1 Pr4 90.05(9) 7_676 1_565
Pr2 As1 Pr4 90.05(9) 7_566 1_565
Pr2 As1 Pr4 90.05(9) 7_666 .
Pr2 As1 Pr4 179.66(5) 7_676 .
Pr2 As1 Pr4 90.05(9) 7_566 .
Pr4 As1 Pr4 89.71(10) 1_565 .
Pr2 As1 Pr4 90.05(9) 7_666 1_665
Pr2 As1 Pr4 90.05(9) 7_676 1_665
Pr2 As1 Pr4 179.66(5) 7_566 1_665
Pr4 As1 Pr4 89.71(10) 1_565 1_665
Pr4 As1 Pr4 89.71(10) . 1_665
Zn As2 Zn 73.12(7) . 7_666
Zn As2 Zn 73.12(7) . 7_676
Zn As2 Zn 111.93(7) 7_666 7_676
Zn As2 Zn 73.12(7) . 7_566
Zn As2 Zn 111.93(7) 7_666 7_566
Zn As2 Zn 111.93(7) 7_676 7_566
Zn As2 Pr3 126.49(7) . .
Zn As2 Pr3 77.76(7) 7_666 .
Zn As2 Pr3 160.39(9) 7_676 .
Zn As2 Pr3 77.76(7) 7_566 .
Zn As2 Pr3 126.49(7) . 1_565
Zn As2 Pr3 160.39(9) 7_666 1_565
Zn As2 Pr3 77.76(7) 7_676 1_565
Zn As2 Pr3 77.76(7) 7_566 1_565
Pr3 As2 Pr3 88.25(10) . 1_565
Zn As2 Pr3 126.49(7) . 1_665
Zn As2 Pr3 77.76(7) 7_666 1_665
Zn As2 Pr3 77.76(7) 7_676 1_665
Zn As2 Pr3 160.39(9) 7_566 1_665
Pr3 As2 Pr3 88.25(10) . 1_665
Pr3 As2 Pr3 88.25(10) 1_565 1_665
Pr3 As3 Pr3 91.09(9) 7_566 7_556
Pr3 As3 Pr3 91.09(9) 7_566 7_666
Pr3 As3 Pr3 91.09(9) 7_556 7_666
Pr3 As3 Pr1 178.28(5) 7_566 7_666
Pr3 As3 Pr1 90.11(9) 7_556 7_666
Pr3 As3 Pr1 90.11(9) 7_666 7_666
Pr3 As3 Pr1 90.11(9) 7_566 7_676
Pr3 As3 Pr1 178.28(5) 7_556 7_676
Pr3 As3 Pr1 90.11(9) 7_666 7_676
Pr1 As3 Pr1 88.66(10) 7_666 7_676
Pr3 As3 Pr1 90.11(9) 7_566 7_566
Pr3 As3 Pr1 90.11(9) 7_556 7_566
Pr3 As3 Pr1 178.28(5) 7_666 7_566
Pr1 As3 Pr1 88.66(10) 7_666 7_566
Pr1 As3 Pr1 88.66(10) 7_676 7_566
Pr1 As4 Pr1 90.68(9) 1_445 .
Pr1 As4 Pr1 90.68(9) 1_445 1_545
Pr1 As4 Pr1 90.68(9) . 1_545
Pr1 As4 Pr2 90.01(9) 1_445 7_556
Pr1 As4 Pr2 179.02(5) . 7_556
Pr1 As4 Pr2 90.01(9) 1_545 7_556
Pr1 As4 Pr2 179.02(5) 1_445 7_666
Pr1 As4 Pr2 90.01(9) . 7_666
Pr1 As4 Pr2 90.01(9) 1_545 7_666
Pr2 As4 Pr2 89.29(10) 7_556 7_666
Pr1 As4 Pr2 90.01(9) 1_445 7_566
Pr1 As4 Pr2 90.01(9) . 7_566
Pr1 As4 Pr2 179.02(5) 1_545 7_566
Pr2 As4 Pr2 89.29(10) 7_556 7_566
Pr2 As4 Pr2 89.29(10) 7_666 7_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 As4 2.991(4) .
Pr1 As4 2.991(4) 1_565
Pr1 As4 2.991(4) 1_665
Pr1 As3 3.044(4) 7_666
Pr1 As3 3.044(4) 7_676
Pr1 As3 3.044(4) 7_566
Pr2 As1 3.003(4) 7_666
Pr2 As1 3.003(4) 7_676
Pr2 As1 3.003(4) 7_566
Pr2 As4 3.027(4) 7_566
Pr2 As4 3.027(4) 7_556
Pr2 As4 3.027(4) 7_666
Pr3 As3 2.980(4) 7_556
Pr3 As3 2.980(4) 7_666
Pr3 As3 2.980(4) 7_566
Pr3 As2 3.055(4) .
Pr3 As2 3.055(4) 1_445
Pr3 As2 3.055(4) 1_545
Pr3 Zn 3.549(5) 7_666
Pr3 Zn 3.549(5) 7_556
Pr3 Zn 3.549(5) 7_566
Pr4 As1 3.016(4) .
Pr4 As1 3.016(4) 7
Pr4 As1 3.016(4) 7_665
Pr4 As1 3.016(4) 1_445
Pr4 As1 3.016(4) 1_545
Pr4 As1 3.016(4) 7_565
Zn As2 2.562(5) .
Zn As2 2.567(4) 7_666
Zn As2 2.567(4) 7_676
Zn As2 2.567(4) 7_566
Zn Zn 3.055(5) 7_666
Zn Zn 3.055(5) 7_566
Zn Zn 3.055(5) 7_676
Zn Pr3 3.549(5) 7_666
Zn Pr3 3.549(4) 7_566
Zn Pr3 3.549(4) 7_556
As1 Pr2 3.003(4) 7_666
As1 Pr2 3.003(4) 7_676
As1 Pr2 3.003(4) 7_566
As1 Pr4 3.016(4) 1_565
As1 Pr4 3.016(4) 1_665
As2 Zn 2.567(4) 7_666
As2 Zn 2.567(4) 7_676
As2 Zn 2.567(4) 7_566
As2 Pr3 3.055(4) 1_565
As2 Pr3 3.055(4) 1_665
As3 Pr3 2.980(4) 7_566
As3 Pr3 2.980(4) 7_556
As3 Pr3 2.980(4) 7_666
As3 Pr1 3.044(4) 7_666
As3 Pr1 3.044(4) 7_676
As3 Pr1 3.044(4) 7_566
As4 Pr1 2.991(4) 1_445
As4 Pr1 2.991(4) 1_545
As4 Pr2 3.027(4) 7_556
As4 Pr2 3.027(4) 7_666
As4 Pr2 3.027(4) 7_566
