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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/52/4335284.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_4335284
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     'Pr4 Zn1.80 As5'
_chemical_formula_sum            'As5 Pr4 Zn1.8'
_chemical_formula_weight         1055.91
_chemical_name_common            'praseodymium zinc arsenide (4/1.80/5)'
_chemical_name_systematic        'praseodymium zinc arsenide (4/1.80/5)'
_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                   4.2409(7)
_cell_length_b                   4.2409(7)
_cell_length_c                   17.390(3)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.11
_cell_measurement_theta_min      5.86
_cell_volume                     270.86(8)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0392
_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       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3882
_diffrn_reflns_theta_full        33.25
_diffrn_reflns_theta_max         33.25
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    36.642
_exptl_absorpt_correction_T_max  0.6778
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.473
_exptl_crystal_description       irregular
_exptl_crystal_F_000             455
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.983
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0260
_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)+(0.0338P)²+0.0251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                392
_reflns_number_total             479
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic400933v_si_002_5.cif
_cod_data_source_block           pr4zn1.80as5
_cod_original_formula_sum        'As5 Pr4 Zn1.80'
_cod_database_code               4335284
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 0.09900(3) 0.00781(15) Uani 1 6 d S
Pr2 Pr 0.0000 0.0000 0.29797(3) 0.00914(15) Uani 1 6 d S
Zn Zn 0.3333 0.6667 0.55289(8) 0.0178(4) Uani 0.902(5) 6 d SP
As1 As 0.3333 0.6667 0.40462(6) 0.0096(2) Uani 1 6 d S
As2 As 0.3333 0.6667 0.79793(5) 0.0075(2) Uani 1 6 d S
As3 As 0.0000 0.0000 0.0000 0.0082(3) Uani 1 12 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
As3 Pr1 As3 90.215(14) 1_565 .
As3 Pr1 As3 90.215(14) 1_565 1_665
As3 Pr1 As3 90.215(14) . 1_665
As3 Pr1 As2 178.91(2) 1_565 7_666
As3 Pr1 As2 90.557(13) . 7_666
As3 Pr1 As2 90.557(13) 1_665 7_666
As3 Pr1 As2 90.557(13) 1_565 7_676
As3 Pr1 As2 178.91(2) . 7_676
As3 Pr1 As2 90.557(13) 1_665 7_676
As2 Pr1 As2 88.66(2) 7_666 7_676
As3 Pr1 As2 90.557(13) 1_565 7_566
As3 Pr1 As2 90.557(13) . 7_566
As3 Pr1 As2 178.91(2) 1_665 7_566
As2 Pr1 As2 88.66(2) 7_666 7_566
As2 Pr1 As2 88.66(2) 7_676 7_566
As2 Pr2 As2 91.41(2) 7_556 7_666
As2 Pr2 As2 91.41(2) 7_556 7_566
As2 Pr2 As2 91.41(2) 7_666 7_566
As2 Pr2 As1 90.600(17) 7_556 1_445
As2 Pr2 As1 177.12(3) 7_666 1_445
As2 Pr2 As1 90.600(17) 7_566 1_445
As2 Pr2 As1 90.600(17) 7_556 1_545
As2 Pr2 As1 90.600(17) 7_666 1_545
As2 Pr2 As1 177.12(3) 7_566 1_545
As1 Pr2 As1 87.32(2) 1_445 1_545
As2 Pr2 As1 177.12(3) 7_556 .
As2 Pr2 As1 90.600(17) 7_666 .
As2 Pr2 As1 90.600(17) 7_566 .
As1 Pr2 As1 87.32(2) 1_445 .
As1 Pr2 As1 87.32(3) 1_545 .
As2 Pr2 Zn 133.871(10) 7_556 7_666
As2 Pr2 Zn 80.91(3) 7_666 7_666
As2 Pr2 Zn 133.870(10) 7_566 7_666
As1 Pr2 Zn 96.21(3) 1_445 7_666
As1 Pr2 Zn 44.549(10) 1_545 7_666
As1 Pr2 Zn 44.548(10) . 7_666
As2 Pr2 Zn 80.91(3) 7_556 7_556
As2 Pr2 Zn 133.871(10) 7_666 7_556
As2 Pr2 Zn 133.870(10) 7_566 7_556
As1 Pr2 Zn 44.548(10) 1_445 7_556
As1 Pr2 Zn 44.549(10) 1_545 7_556
As1 Pr2 Zn 96.21(3) . 7_556
Zn Pr2 Zn 72.95(3) 7_666 7_556
As2 Pr2 Zn 133.870(10) 7_556 7_566
As2 Pr2 Zn 133.870(10) 7_666 7_566
As2 Pr2 Zn 80.91(3) 7_566 7_566
As1 Pr2 Zn 44.549(10) 1_445 7_566
As1 Pr2 Zn 96.21(3) 1_545 7_566
As1 Pr2 Zn 44.548(10) . 7_566
Zn Pr2 Zn 72.95(3) 7_666 7_566
Zn Pr2 Zn 72.95(3) 7_556 7_566
As1 Zn As1 112.01(4) 7_666 7_676
As1 Zn As1 112.01(4) 7_666 7_566
As1 Zn As1 112.01(4) 7_676 7_566
As1 Zn As1 106.79(4) 7_666 .
As1 Zn As1 106.79(4) 7_676 .
As1 Zn As1 106.79(4) 7_566 .
As1 Zn Zn 53.71(3) 7_666 7_666
As1 Zn Zn 123.80(2) 7_676 7_666
As1 Zn Zn 123.80(2) 7_566 7_666
As1 Zn Zn 53.08(4) . 7_666
As1 Zn Zn 123.80(2) 7_666 7_566
As1 Zn Zn 123.80(2) 7_676 7_566
As1 Zn Zn 53.71(3) 7_566 7_566
As1 Zn Zn 53.08(4) . 7_566
Zn Zn Zn 87.64(6) 7_666 7_566
As1 Zn Zn 123.80(2) 7_666 7_676
As1 Zn Zn 53.71(3) 7_676 7_676
As1 Zn Zn 123.80(2) 7_566 7_676
As1 Zn Zn 53.08(4) . 7_676
Zn Zn Zn 87.64(6) 7_666 7_676
Zn Zn Zn 87.64(6) 7_566 7_676
As1 Zn Pr2 57.41(3) 7_666 7_666
As1 Zn Pr2 57.41(3) 7_676 7_666
As1 Zn Pr2 116.56(6) 7_566 7_666
As1 Zn Pr2 136.647(19) . 7_666
Zn Zn Pr2 99.34(3) 7_666 7_666
Zn Zn Pr2 170.27(6) 7_566 7_666
Zn Zn Pr2 99.34(3) 7_676 7_666
As1 Zn Pr2 116.56(6) 7_666 7_566
As1 Zn Pr2 57.40(3) 7_676 7_566
As1 Zn Pr2 57.40(3) 7_566 7_566
As1 Zn Pr2 136.647(19) . 7_566
Zn Zn Pr2 170.27(6) 7_666 7_566
Zn Zn Pr2 99.34(3) 7_566 7_566
Zn Zn Pr2 99.34(3) 7_676 7_566
Pr2 Zn Pr2 72.96(3) 7_666 7_566
As1 Zn Pr2 57.41(3) 7_666 7_556
As1 Zn Pr2 116.56(6) 7_676 7_556
As1 Zn Pr2 57.41(3) 7_566 7_556
As1 Zn Pr2 136.647(19) . 7_556
Zn Zn Pr2 99.34(3) 7_666 7_556
Zn Zn Pr2 99.34(3) 7_566 7_556
Zn Zn Pr2 170.27(6) 7_676 7_556
Pr2 Zn Pr2 72.96(3) 7_666 7_556
Pr2 Zn Pr2 72.96(3) 7_566 7_556
Zn As1 Zn 112.01(4) 7_666 7_676
Zn As1 Zn 112.01(4) 7_666 7_566
Zn As1 Zn 112.01(4) 7_676 7_566
Zn As1 Zn 73.21(4) 7_666 .
Zn As1 Zn 73.21(4) 7_676 .
Zn As1 Zn 73.21(4) 7_566 .
Zn As1 Pr2 159.65(5) 7_666 1_565
Zn As1 Pr2 78.05(3) 7_676 1_565
Zn As1 Pr2 78.05(3) 7_566 1_565
Zn As1 Pr2 127.142(17) . 1_565
Zn As1 Pr2 78.05(3) 7_666 1_665
Zn As1 Pr2 78.05(3) 7_676 1_665
Zn As1 Pr2 159.65(5) 7_566 1_665
Zn As1 Pr2 127.142(17) . 1_665
Pr2 As1 Pr2 87.32(2) 1_565 1_665
Zn As1 Pr2 78.05(3) 7_666 .
Zn As1 Pr2 159.65(5) 7_676 .
Zn As1 Pr2 78.05(3) 7_566 .
Zn As1 Pr2 127.142(17) . .
Pr2 As1 Pr2 87.32(3) 1_565 .
Pr2 As1 Pr2 87.32(2) 1_665 .
Pr2 As2 Pr2 91.41(2) 7_566 7_556
Pr2 As2 Pr2 91.41(2) 7_566 7_666
Pr2 As2 Pr2 91.41(2) 7_556 7_666
Pr2 As2 Pr1 178.05(3) 7_566 7_666
Pr2 As2 Pr1 89.947(12) 7_556 7_666
Pr2 As2 Pr1 89.947(13) 7_666 7_666
Pr2 As2 Pr1 89.947(12) 7_566 7_676
Pr2 As2 Pr1 178.05(3) 7_556 7_676
Pr2 As2 Pr1 89.947(13) 7_666 7_676
Pr1 As2 Pr1 88.66(2) 7_666 7_676
Pr2 As2 Pr1 89.947(12) 7_566 7_566
Pr2 As2 Pr1 89.947(12) 7_556 7_566
Pr2 As2 Pr1 178.05(3) 7_666 7_566
Pr1 As2 Pr1 88.66(2) 7_666 7_566
Pr1 As2 Pr1 88.66(2) 7_676 7_566
Pr1 As3 Pr1 90.216(14) 7 7_665
Pr1 As3 Pr1 89.784(14) 7 1_445
Pr1 As3 Pr1 180.000(15) 7_665 1_445
Pr1 As3 Pr1 180.0 7 .
Pr1 As3 Pr1 89.785(14) 7_665 .
Pr1 As3 Pr1 90.215(14) 1_445 .
Pr1 As3 Pr1 89.785(14) 7 1_545
Pr1 As3 Pr1 89.785(14) 7_665 1_545
Pr1 As3 Pr1 90.215(14) 1_445 1_545
Pr1 As3 Pr1 90.215(14) . 1_545
Pr1 As3 Pr1 90.215(14) 7 7_565
Pr1 As3 Pr1 90.215(14) 7_665 7_565
Pr1 As3 Pr1 89.785(14) 1_445 7_565
Pr1 As3 Pr1 89.785(14) . 7_565
Pr1 As3 Pr1 180.000(15) 1_545 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 As3 2.9932(5) 1_565
Pr1 As3 2.9932(5) .
Pr1 As3 2.9932(5) 1_665
Pr1 As2 3.0344(7) 7_666
Pr1 As2 3.0344(7) 7_676
Pr1 As2 3.0344(7) 7_566
Pr2 As2 2.9625(7) 7_556
Pr2 As2 2.9625(7) 7_666
Pr2 As2 2.9625(7) 7_566
Pr2 As1 3.0716(8) 1_445
Pr2 As1 3.0716(7) 1_545
Pr2 As1 3.0716(8) .
Pr2 Zn 3.5667(12) 7_666
Pr2 Zn 3.5667(12) 7_556
Pr2 Zn 3.5668(12) 7_566
Zn As1 2.5575(7) 7_666
Zn As1 2.5576(7) 7_676
Zn As1 2.5576(7) 7_566
Zn As1 2.5784(18) .
Zn Zn 3.0624(18) 7_666
Zn Zn 3.0625(18) 7_566
Zn Zn 3.0625(18) 7_676
Zn Pr2 3.5667(12) 7_666
Zn Pr2 3.5667(12) 7_566
Zn Pr2 3.5667(12) 7_556
As1 Zn 2.5575(7) 7_666
As1 Zn 2.5576(7) 7_676
As1 Zn 2.5576(7) 7_566
As1 Pr2 3.0716(8) 1_565
As1 Pr2 3.0716(7) 1_665
As2 Pr2 2.9625(7) 7_566
As2 Pr2 2.9625(7) 7_556
As2 Pr2 2.9625(7) 7_666
As2 Pr1 3.0344(7) 7_666
As2 Pr1 3.0345(7) 7_676
As2 Pr1 3.0345(7) 7_566
As3 Pr1 2.9931(5) 7
As3 Pr1 2.9931(5) 7_665
As3 Pr1 2.9931(5) 1_445
As3 Pr1 2.9932(5) 1_545
As3 Pr1 2.9932(5) 7_565
