#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:43:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179455 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/52/4335281.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_4335281
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     'La4 Zn1.67 As5'
_chemical_formula_sum            'As5 La4 Zn1.67'
_chemical_formula_weight         1039.41
_chemical_name_common            'lanthanum zinc arsenide (4/1.67/5)'
_chemical_name_systematic        'lanthanum zinc arsenide (4/1.67/5)'
_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                   4.315(2)
_cell_length_b                   4.315(2)
_cell_length_c                   17.692(10)
_cell_measurement_reflns_used    1207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.85
_cell_measurement_theta_min      5.76
_cell_volume                     285.3(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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0231
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4020
_diffrn_reflns_theta_full        33.22
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    32.426
_exptl_absorpt_correction_T_max  0.5339
_exptl_absorpt_correction_T_min  0.4250
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.051
_exptl_crystal_description       irregular
_exptl_crystal_F_000             443
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       0.0052(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0224
_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)+(0.0210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                395
_reflns_number_total             499
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic400933v_si_002_2.cif
_cod_data_source_block           la4zn1.67as5
_cod_original_cell_volume        285.2(3)
_cod_database_code               4335281
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
La1 La 0.3333 0.6667 0.09975(2) 0.00786(11) Uani 1 6 d S
La2 La 0.0000 0.0000 0.29977(3) 0.01006(12) Uani 1 6 d S
Zn Zn 0.3333 0.6667 0.55099(7) 0.0178(4) Uani 0.831(4) 6 d SP
As1 As 0.3333 0.6667 0.40622(4) 0.01062(18) Uani 1 6 d S
As2 As 0.3333 0.6667 0.79675(4) 0.00834(16) Uani 1 6 d S
As3 As 0.0000 0.0000 0.0000 0.0084(2) 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'
La La -0.2871 2.4523 '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 La1 As3 89.93(3) 1_565 .
As3 La1 As3 89.93(3) 1_565 1_665
As3 La1 As3 89.93(3) . 1_665
As3 La1 As2 178.998(16) 1_565 7_666
As3 La1 As2 90.78(3) . 7_666
As3 La1 As2 90.78(3) 1_665 7_666
As3 La1 As2 90.78(3) 1_565 7_676
As3 La1 As2 178.998(16) . 7_676
As3 La1 As2 90.78(3) 1_665 7_676
As2 La1 As2 88.50(3) 7_666 7_676
As3 La1 As2 90.78(3) 1_565 7_566
As3 La1 As2 90.78(3) . 7_566
As3 La1 As2 178.998(16) 1_665 7_566
As2 La1 As2 88.50(4) 7_666 7_566
As2 La1 As2 88.50(4) 7_676 7_566
As2 La2 As2 91.17(3) 7_556 7_666
As2 La2 As2 91.17(3) 7_556 7_566
As2 La2 As2 91.17(3) 7_666 7_566
As2 La2 As1 90.69(3) 7_556 1_445
As2 La2 As1 177.34(2) 7_666 1_445
As2 La2 As1 90.69(3) 7_566 1_445
As2 La2 As1 177.34(2) 7_556 .
As2 La2 As1 90.69(3) 7_666 .
As2 La2 As1 90.69(3) 7_566 .
As1 La2 As1 87.39(4) 1_445 .
As2 La2 As1 90.69(3) 7_556 1_545
As2 La2 As1 90.69(3) 7_666 1_545
As2 La2 As1 177.34(2) 7_566 1_545
As1 La2 As1 87.39(4) 1_445 1_545
As1 La2 As1 87.39(4) . 1_545
As2 La2 Zn 133.971(16) 7_556 7_666
As2 La2 Zn 81.10(5) 7_666 7_666
As2 La2 Zn 133.970(16) 7_566 7_666
As1 La2 Zn 96.24(5) 1_445 7_666
As1 La2 Zn 44.571(17) . 7_666
As1 La2 Zn 44.572(17) 1_545 7_666
As2 La2 Zn 81.10(5) 7_556 7_556
As2 La2 Zn 133.971(16) 7_666 7_556
As2 La2 Zn 133.970(16) 7_566 7_556
As1 La2 Zn 44.571(17) 1_445 7_556
As1 La2 Zn 96.24(5) . 7_556
As1 La2 Zn 44.572(17) 1_545 7_556
Zn La2 Zn 72.92(4) 7_666 7_556
As2 La2 Zn 133.970(16) 7_556 7_566
As2 La2 Zn 133.970(16) 7_666 7_566
As2 La2 Zn 81.10(5) 7_566 7_566
As1 La2 Zn 44.572(17) 1_445 7_566
As1 La2 Zn 44.572(17) . 7_566
As1 La2 Zn 96.24(5) 1_545 7_566
Zn La2 Zn 72.92(4) 7_666 7_566
Zn La2 Zn 72.92(4) 7_556 7_566
As1 Zn As1 106.90(3) . 7_666
As1 Zn As1 106.90(3) . 7_676
As1 Zn As1 111.91(3) 7_666 7_676
As1 Zn As1 106.90(3) . 7_566
As1 Zn As1 111.91(3) 7_666 7_566
As1 Zn As1 111.91(3) 7_676 7_566
As1 Zn Zn 54.08(4) . 7_666
As1 Zn Zn 52.82(4) 7_666 7_666
As1 Zn Zn 123.918(19) 7_676 7_666
As1 Zn Zn 123.918(19) 7_566 7_666
As1 Zn Zn 54.08(4) . 7_566
As1 Zn Zn 123.918(19) 7_666 7_566
As1 Zn Zn 123.917(19) 7_676 7_566
As1 Zn Zn 52.82(4) 7_566 7_566
Zn Zn Zn 89.07(6) 7_666 7_566
As1 Zn Zn 54.08(4) . 7_676
As1 Zn Zn 123.918(19) 7_666 7_676
As1 Zn Zn 52.82(4) 7_676 7_676
As1 Zn Zn 123.917(19) 7_566 7_676
Zn Zn Zn 89.07(6) 7_666 7_676
Zn Zn Zn 89.07(6) 7_566 7_676
As1 Zn La2 136.67(3) . 7_666
As1 Zn La2 57.33(2) 7_666 7_666
As1 Zn La2 57.33(2) 7_676 7_666
As1 Zn La2 116.43(5) 7_566 7_666
Zn Zn La2 98.56(4) 7_666 7_666
Zn Zn La2 169.25(5) 7_566 7_666
Zn Zn La2 98.56(4) 7_676 7_666
As1 Zn La2 136.67(3) . 7_566
As1 Zn La2 116.43(5) 7_666 7_566
As1 Zn La2 57.33(2) 7_676 7_566
As1 Zn La2 57.33(2) 7_566 7_566
Zn Zn La2 169.25(5) 7_666 7_566
Zn Zn La2 98.56(4) 7_566 7_566
Zn Zn La2 98.56(4) 7_676 7_566
La2 Zn La2 72.92(4) 7_666 7_566
As1 Zn La2 136.67(3) . 7_556
As1 Zn La2 57.33(2) 7_666 7_556
As1 Zn La2 116.43(5) 7_676 7_556
As1 Zn La2 57.33(2) 7_566 7_556
Zn Zn La2 98.56(4) 7_666 7_556
Zn Zn La2 98.56(4) 7_566 7_556
Zn Zn La2 169.25(5) 7_676 7_556
La2 Zn La2 72.92(4) 7_666 7_556
La2 Zn La2 72.92(4) 7_566 7_556
Zn As1 Zn 73.10(3) . 7_666
Zn As1 Zn 73.10(3) . 7_676
Zn As1 Zn 111.91(3) 7_666 7_676
Zn As1 Zn 73.10(3) . 7_566
Zn As1 Zn 111.91(3) 7_666 7_566
Zn As1 Zn 111.91(3) 7_676 7_566
Zn As1 La2 127.09(3) . .
Zn As1 La2 78.10(3) 7_666 .
Zn As1 La2 159.81(4) 7_676 .
Zn As1 La2 78.10(3) 7_566 .
Zn As1 La2 127.09(3) . 1_565
Zn As1 La2 159.81(4) 7_666 1_565
Zn As1 La2 78.10(3) 7_676 1_565
Zn As1 La2 78.10(3) 7_566 1_565
La2 As1 La2 87.39(4) . 1_565
Zn As1 La2 127.09(3) . 1_665
Zn As1 La2 78.10(3) 7_666 1_665
Zn As1 La2 78.10(3) 7_676 1_665
Zn As1 La2 159.81(4) 7_566 1_665
La2 As1 La2 87.39(4) . 1_665
La2 As1 La2 87.39(4) 1_565 1_665
La2 As2 La2 91.17(3) 7_566 7_556
La2 As2 La2 91.17(3) 7_566 7_666
La2 As2 La2 91.17(3) 7_556 7_666
La2 As2 La1 178.11(2) 7_566 7_666
La2 As2 La1 90.15(3) 7_556 7_666
La2 As2 La1 90.15(3) 7_666 7_666
La2 As2 La1 90.15(3) 7_566 7_676
La2 As2 La1 178.11(2) 7_556 7_676
La2 As2 La1 90.15(3) 7_666 7_676
La1 As2 La1 88.50(4) 7_666 7_676
La2 As2 La1 90.15(3) 7_566 7_566
La2 As2 La1 90.15(3) 7_556 7_566
La2 As2 La1 178.11(2) 7_666 7_566
La1 As2 La1 88.50(4) 7_666 7_566
La1 As2 La1 88.50(4) 7_676 7_566
La1 As3 La1 180.0 . 7
La1 As3 La1 90.08(3) . 7_665
La1 As3 La1 89.92(3) 7 7_665
La1 As3 La1 89.92(3) . 1_445
La1 As3 La1 90.08(3) 7 1_445
La1 As3 La1 180.000(13) 7_665 1_445
La1 As3 La1 89.92(3) . 1_545
La1 As3 La1 90.08(3) 7 1_545
La1 As3 La1 90.08(3) 7_665 1_545
La1 As3 La1 89.92(3) 1_445 1_545
La1 As3 La1 90.08(3) . 7_565
La1 As3 La1 89.92(3) 7 7_565
La1 As3 La1 89.92(3) 7_665 7_565
La1 As3 La1 90.08(3) 1_445 7_565
La1 As3 La1 180.000(13) 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
La1 As3 3.0528(13) 1_565
La1 As3 3.0528(13) .
La1 As3 3.0528(13) 1_665
La1 As2 3.0916(14) 7_666
La1 As2 3.0916(14) 7_676
La1 As2 3.0916(13) 7_566
La2 As2 3.0201(13) 7_556
La2 As2 3.0201(13) 7_666
La2 As2 3.0202(13) 7_566
La2 As1 3.1228(14) 1_445
La2 As1 3.1228(14) .
La2 As1 3.1228(14) 1_545
La2 Zn 3.6299(17) 7_666
La2 Zn 3.6299(17) 7_556
La2 Zn 3.6299(17) 7_566
Zn As1 2.561(2) .
Zn As1 2.6034(14) 7_666
Zn As1 2.6035(14) 7_676
Zn As1 2.6035(14) 7_566
Zn Zn 3.0758(19) 7_666
Zn Zn 3.0759(19) 7_566
Zn Zn 3.0759(19) 7_676
Zn La2 3.6300(17) 7_666
Zn La2 3.6300(17) 7_566
Zn La2 3.6300(17) 7_556
As1 Zn 2.6034(14) 7_666
As1 Zn 2.6035(14) 7_676
As1 Zn 2.6035(14) 7_566
As1 La2 3.1228(14) 1_565
As1 La2 3.1228(14) 1_665
As2 La2 3.0201(13) 7_566
As2 La2 3.0201(13) 7_556
As2 La2 3.0201(13) 7_666
As2 La1 3.0916(14) 7_666
As2 La1 3.0916(14) 7_676
As2 La1 3.0916(14) 7_566
As3 La1 3.0528(13) 7
As3 La1 3.0528(13) 7_665
As3 La1 3.0528(13) 1_445
As3 La1 3.0529(13) 1_545
As3 La1 3.0529(13) 7_565
