#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:43:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179455 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/52/4335282.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_4335282
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     'Ce4 Mn0.59 Zn1.16 As5'
_chemical_formula_sum            'As5 Ce4 Mn0.59 Zn1.16'
_chemical_formula_weight         1043.32
_chemical_name_common
'cerium manganese zinc arsenide (4/0.6/1.2/5)'
_chemical_name_systematic
'cerium manganese zinc arsenide (4/0.6/1.2/5)'
_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                   4.288(6)
_cell_length_b                   4.288(6)
_cell_length_c                   17.59(3)
_cell_measurement_reflns_used    1025
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      5.80
_cell_volume                     280.1(7)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0760
_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       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3873
_diffrn_reflns_theta_full        33.16
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    33.589
_exptl_absorpt_correction_T_max  0.5473
_exptl_absorpt_correction_T_min  0.3654
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.185
_exptl_crystal_description       irregular
_exptl_crystal_F_000             447
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.036
_refine_diff_density_min         -4.245
_refine_diff_density_rms         0.610
_refine_ls_extinction_coef       0.0059(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   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0312
_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+0.4282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                385
_reflns_number_total             489
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic400933v_si_002_3.cif
_cod_data_source_block           ce4mn0.6zn1.2as5
_cod_database_code               4335282
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
Ce1 Ce 0.3333 0.6667 0.09925(3) 0.0085(2) Uani 1 6 d S
Ce2 Ce 0.0000 0.0000 0.29819(4) 0.0111(2) Uani 1 6 d S
Mn Mn 0.3333 0.6667 0.55156(11) 0.0158(4) Uani 0.29 6 d SP
Zn Zn 0.3333 0.6667 0.55156(11) 0.0158(4) Uani 0.58 6 d SP
As1 As 0.3333 0.6667 0.40475(8) 0.0116(3) Uani 1 6 d S
As2 As 0.3333 0.6667 0.79784(6) 0.0092(3) Uani 1 6 d S
As3 As 0.0000 0.0000 0.0000 0.0098(4) 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
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ce Ce -0.2486 2.6331 '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 Ce1 As3 90.11(8) . 1_565
As3 Ce1 As3 90.11(8) . 1_665
As3 Ce1 As3 90.11(8) 1_565 1_665
As3 Ce1 As2 90.58(8) . 7_666
As3 Ce1 As2 179.02(2) 1_565 7_666
As3 Ce1 As2 90.58(8) 1_665 7_666
As3 Ce1 As2 179.02(2) . 7_676
As3 Ce1 As2 90.58(8) 1_565 7_676
As3 Ce1 As2 90.58(8) 1_665 7_676
As2 Ce1 As2 88.71(8) 7_666 7_676
As3 Ce1 As2 90.58(8) . 7_566
As3 Ce1 As2 90.58(8) 1_565 7_566
As3 Ce1 As2 179.02(2) 1_665 7_566
As2 Ce1 As2 88.71(8) 7_666 7_566
As2 Ce1 As2 88.71(8) 7_676 7_566
As2 Ce2 As2 91.36(8) 7_556 7_666
As2 Ce2 As2 91.36(8) 7_556 7_566
As2 Ce2 As2 91.36(8) 7_666 7_566
As2 Ce2 As1 90.62(8) 7_556 1_445
As2 Ce2 As1 177.18(3) 7_666 1_445
As2 Ce2 As1 90.62(8) 7_566 1_445
As2 Ce2 As1 177.18(3) 7_556 .
As2 Ce2 As1 90.62(8) 7_666 .
As2 Ce2 As1 90.62(8) 7_566 .
As1 Ce2 As1 87.34(9) 1_445 .
As2 Ce2 As1 90.62(8) 7_556 1_545
As2 Ce2 As1 90.62(8) 7_666 1_545
As2 Ce2 As1 177.18(3) 7_566 1_545
As1 Ce2 As1 87.34(9) 1_445 1_545
As1 Ce2 As1 87.34(9) . 1_545
As2 Ce2 Mn 133.92(4) 7_556 7_666
As2 Ce2 Mn 81.16(12) 7_666 7_666
As2 Ce2 Mn 133.92(4) 7_566 7_666
As1 Ce2 Mn 96.01(12) 1_445 7_666
As1 Ce2 Mn 44.52(4) . 7_666
As1 Ce2 Mn 44.52(4) 1_545 7_666
As2 Ce2 Zn 133.92(4) 7_556 7_666
As2 Ce2 Zn 81.16(12) 7_666 7_666
As2 Ce2 Zn 133.92(4) 7_566 7_666
As1 Ce2 Zn 96.01(12) 1_445 7_666
As1 Ce2 Zn 44.52(4) . 7_666
As1 Ce2 Zn 44.52(4) 1_545 7_666
Mn Ce2 Zn 0.00(4) 7_666 7_666
As2 Ce2 Mn 81.16(12) 7_556 7_556
As2 Ce2 Mn 133.92(4) 7_666 7_556
As2 Ce2 Mn 133.92(4) 7_566 7_556
As1 Ce2 Mn 44.52(4) 1_445 7_556
As1 Ce2 Mn 96.01(12) . 7_556
As1 Ce2 Mn 44.52(4) 1_545 7_556
Mn Ce2 Mn 72.62(10) 7_666 7_556
Zn Ce2 Mn 72.62(10) 7_666 7_556
As2 Ce2 Zn 81.16(12) 7_556 7_556
As2 Ce2 Zn 133.92(4) 7_666 7_556
As2 Ce2 Zn 133.92(4) 7_566 7_556
As1 Ce2 Zn 44.52(4) 1_445 7_556
As1 Ce2 Zn 96.01(12) . 7_556
As1 Ce2 Zn 44.52(4) 1_545 7_556
Mn Ce2 Zn 72.62(10) 7_666 7_556
Zn Ce2 Zn 72.62(10) 7_666 7_556
Mn Ce2 Zn 0.0 7_556 7_556
As2 Ce2 Zn 133.92(4) 7_556 7_566
As2 Ce2 Zn 133.92(4) 7_666 7_566
As2 Ce2 Zn 81.16(12) 7_566 7_566
As1 Ce2 Zn 44.52(4) 1_445 7_566
As1 Ce2 Zn 44.52(4) . 7_566
As1 Ce2 Zn 96.01(12) 1_545 7_566
Mn Ce2 Zn 72.62(10) 7_666 7_566
Zn Ce2 Zn 72.62(10) 7_666 7_566
Mn Ce2 Zn 72.62(10) 7_556 7_566
Zn Ce2 Zn 72.62(10) 7_556 7_566
As2 Ce2 Mn 133.92(4) 7_556 7_566
As2 Ce2 Mn 133.92(4) 7_666 7_566
As2 Ce2 Mn 81.16(12) 7_566 7_566
As1 Ce2 Mn 44.52(4) 1_445 7_566
As1 Ce2 Mn 44.52(4) . 7_566
As1 Ce2 Mn 96.01(12) 1_545 7_566
Mn Ce2 Mn 72.62(10) 7_666 7_566
Zn Ce2 Mn 72.62(10) 7_666 7_566
Mn Ce2 Mn 72.62(10) 7_556 7_566
Zn Ce2 Mn 72.62(10) 7_556 7_566
Zn Ce2 Mn 0.00(4) 7_566 7_566
As1 Mn As1 107.24(6) . 7_666
As1 Mn As1 107.24(6) . 7_676
As1 Mn As1 111.60(6) 7_666 7_676
As1 Mn As1 107.24(6) . 7_566
As1 Mn As1 111.60(6) 7_666 7_566
As1 Mn As1 111.60(6) 7_676 7_566
As1 Mn Zn 53.78(8) . 7_666
As1 Mn Zn 53.47(9) 7_666 7_666
As1 Mn Zn 124.08(3) 7_676 7_666
As1 Mn Zn 124.08(3) 7_566 7_666
As1 Mn Mn 53.78(8) . 7_666
As1 Mn Mn 53.47(9) 7_666 7_666
As1 Mn Mn 124.08(3) 7_676 7_666
As1 Mn Mn 124.08(3) 7_566 7_666
Zn Mn Mn 0.00(6) 7_666 7_666
As1 Mn Mn 53.78(8) . 7_566
As1 Mn Mn 124.08(3) 7_666 7_566
As1 Mn Mn 124.08(3) 7_676 7_566
As1 Mn Mn 53.47(9) 7_566 7_566
Zn Mn Mn 88.64(12) 7_666 7_566
Mn Mn Mn 88.64(12) 7_666 7_566
As1 Mn Zn 53.78(8) . 7_566
As1 Mn Zn 124.08(3) 7_666 7_566
As1 Mn Zn 124.08(3) 7_676 7_566
As1 Mn Zn 53.47(9) 7_566 7_566
Zn Mn Zn 88.64(12) 7_666 7_566
Mn Mn Zn 88.64(12) 7_666 7_566
Mn Mn Zn 0.0 7_566 7_566
As1 Mn Zn 53.78(8) . 7_676
As1 Mn Zn 124.08(3) 7_666 7_676
As1 Mn Zn 53.47(9) 7_676 7_676
As1 Mn Zn 124.08(3) 7_566 7_676
Zn Mn Zn 88.64(12) 7_666 7_676
Mn Mn Zn 88.64(12) 7_666 7_676
Mn Mn Zn 88.64(12) 7_566 7_676
Zn Mn Zn 88.64(12) 7_566 7_676
As1 Mn Mn 53.78(8) . 7_676
As1 Mn Mn 124.08(3) 7_666 7_676
As1 Mn Mn 53.47(9) 7_676 7_676
As1 Mn Mn 124.08(3) 7_566 7_676
Zn Mn Mn 88.64(12) 7_666 7_676
Mn Mn Mn 88.64(12) 7_666 7_676
Mn Mn Mn 88.64(12) 7_566 7_676
Zn Mn Mn 88.64(12) 7_566 7_676
Zn Mn Mn 0.00(6) 7_676 7_676
As1 Mn Ce2 136.87(6) . 7_666
As1 Mn Ce2 57.12(4) 7_666 7_666
As1 Mn Ce2 57.13(4) 7_676 7_666
As1 Mn Ce2 115.89(12) 7_566 7_666
Zn Mn Ce2 98.94(9) 7_666 7_666
Mn Mn Ce2 98.94(9) 7_666 7_666
Mn Mn Ce2 169.36(8) 7_566 7_666
Zn Mn Ce2 169.36(8) 7_566 7_666
Zn Mn Ce2 98.94(9) 7_676 7_666
Mn Mn Ce2 98.94(9) 7_676 7_666
As1 Mn Ce2 136.87(6) . 7_566
As1 Mn Ce2 115.89(12) 7_666 7_566
As1 Mn Ce2 57.12(4) 7_676 7_566
As1 Mn Ce2 57.12(4) 7_566 7_566
Zn Mn Ce2 169.36(8) 7_666 7_566
Mn Mn Ce2 169.36(8) 7_666 7_566
Mn Mn Ce2 98.94(9) 7_566 7_566
Zn Mn Ce2 98.94(9) 7_566 7_566
Zn Mn Ce2 98.94(9) 7_676 7_566
Mn Mn Ce2 98.94(9) 7_676 7_566
Ce2 Mn Ce2 72.61(10) 7_666 7_566
Mn As1 Zn 72.76(6) . 7_666
Mn As1 Mn 72.76(6) . 7_666
Zn As1 Mn 0.00(8) 7_666 7_666
Mn As1 Zn 72.76(6) . 7_676
Zn As1 Zn 111.60(6) 7_666 7_676
Mn As1 Zn 111.60(6) 7_666 7_676
Mn As1 Mn 72.76(6) . 7_676
Zn As1 Mn 111.60(6) 7_666 7_676
Mn As1 Mn 111.60(6) 7_666 7_676
Zn As1 Mn 0.00(8) 7_676 7_676
Mn As1 Zn 72.76(6) . 7_566
Zn As1 Zn 111.60(6) 7_666 7_566
Mn As1 Zn 111.60(6) 7_666 7_566
Zn As1 Zn 111.60(6) 7_676 7_566
Mn As1 Zn 111.60(6) 7_676 7_566
Mn As1 Mn 72.76(6) . 7_566
Zn As1 Mn 111.60(6) 7_666 7_566
Mn As1 Mn 111.60(6) 7_666 7_566
Zn As1 Mn 111.60(6) 7_676 7_566
Mn As1 Mn 111.60(6) 7_676 7_566
Zn As1 Mn 0.0 7_566 7_566
Mn As1 Ce2 127.12(6) . .
Zn As1 Ce2 78.35(6) 7_666 .
Mn As1 Ce2 78.35(6) 7_666 .
Zn As1 Ce2 160.12(7) 7_676 .
Mn As1 Ce2 160.12(7) 7_676 .
Zn As1 Ce2 78.35(6) 7_566 .
Mn As1 Ce2 78.35(6) 7_566 .
Mn As1 Ce2 127.12(6) . 1_565
Zn As1 Ce2 160.12(7) 7_666 1_565
Mn As1 Ce2 160.12(7) 7_666 1_565
Zn As1 Ce2 78.35(6) 7_676 1_565
Mn As1 Ce2 78.35(6) 7_676 1_565
Zn As1 Ce2 78.35(6) 7_566 1_565
Mn As1 Ce2 78.35(6) 7_566 1_565
Ce2 As1 Ce2 87.34(9) . 1_565
Mn As1 Ce2 127.12(6) . 1_665
Zn As1 Ce2 78.36(6) 7_666 1_665
Mn As1 Ce2 78.36(6) 7_666 1_665
Zn As1 Ce2 78.36(6) 7_676 1_665
Mn As1 Ce2 78.36(6) 7_676 1_665
Zn As1 Ce2 160.12(7) 7_566 1_665
Mn As1 Ce2 160.12(7) 7_566 1_665
Ce2 As1 Ce2 87.34(9) . 1_665
Ce2 As1 Ce2 87.34(9) 1_565 1_665
Ce2 As2 Ce2 91.36(8) 7_556 7_566
Ce2 As2 Ce2 91.36(8) 7_556 7_666
Ce2 As2 Ce2 91.36(8) 7_566 7_666
Ce2 As2 Ce1 89.95(8) 7_556 7_666
Ce2 As2 Ce1 178.13(4) 7_566 7_666
Ce2 As2 Ce1 89.95(8) 7_666 7_666
Ce2 As2 Ce1 178.13(4) 7_556 7_676
Ce2 As2 Ce1 89.95(8) 7_566 7_676
Ce2 As2 Ce1 89.95(8) 7_666 7_676
Ce1 As2 Ce1 88.71(8) 7_666 7_676
Ce2 As2 Ce1 89.95(8) 7_556 7_566
Ce2 As2 Ce1 89.95(8) 7_566 7_566
Ce2 As2 Ce1 178.13(4) 7_666 7_566
Ce1 As2 Ce1 88.71(8) 7_666 7_566
Ce1 As2 Ce1 88.71(8) 7_676 7_566
Ce1 As3 Ce1 180.0 . 7
Ce1 As3 Ce1 89.89(8) . 7_665
Ce1 As3 Ce1 90.11(8) 7 7_665
Ce1 As3 Ce1 90.11(8) . 1_445
Ce1 As3 Ce1 89.89(8) 7 1_445
Ce1 As3 Ce1 180.000(18) 7_665 1_445
Ce1 As3 Ce1 90.11(8) . 1_545
Ce1 As3 Ce1 89.89(8) 7 1_545
Ce1 As3 Ce1 89.89(8) 7_665 1_545
Ce1 As3 Ce1 90.11(8) 1_445 1_545
Ce1 As3 Ce1 89.89(8) . 7_565
Ce1 As3 Ce1 90.11(8) 7 7_565
Ce1 As3 Ce1 90.11(8) 7_665 7_565
Ce1 As3 Ce1 89.89(8) 1_445 7_565
Ce1 As3 Ce1 180.000(18) 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
Ce1 As3 3.029(3) .
Ce1 As3 3.029(3) 1_565
Ce1 As3 3.029(3) 1_665
Ce1 As2 3.067(3) 7_666
Ce1 As2 3.067(3) 7_676
Ce1 As2 3.067(3) 7_566
Ce2 As2 2.997(3) 7_556
Ce2 As2 2.997(3) 7_666
Ce2 As2 2.997(3) 7_566
Ce2 As1 3.105(3) 1_445
Ce2 As1 3.105(3) .
Ce2 As1 3.105(3) 1_545
Ce2 Mn 3.621(4) 7_666
Ce2 Zn 3.621(4) 7_666
Ce2 Mn 3.621(4) 7_556
Ce2 Zn 3.621(4) 7_556
Ce2 Zn 3.621(4) 7_566
Ce2 Mn 3.621(4) 7_566
Mn As1 2.582(4) .
Mn As1 2.592(4) 7_666
Mn As1 2.592(4) 7_676
Mn As1 2.592(4) 7_566
Mn Zn 3.069(4) 7_666
Mn Mn 3.069(4) 7_666
Mn Mn 3.069(4) 7_566
Mn Zn 3.069(4) 7_566
Mn Zn 3.069(4) 7_676
Mn Mn 3.069(4) 7_676
Mn Ce2 3.621(4) 7_666
Mn Ce2 3.621(4) 7_566
As1 Zn 2.592(4) 7_666
As1 Mn 2.592(4) 7_666
As1 Zn 2.592(4) 7_676
As1 Mn 2.592(4) 7_676
As1 Zn 2.592(4) 7_566
As1 Mn 2.592(4) 7_566
As1 Ce2 3.105(3) 1_565
As1 Ce2 3.105(3) 1_665
As2 Ce2 2.997(3) 7_556
As2 Ce2 2.997(3) 7_566
As2 Ce2 2.997(3) 7_666
As2 Ce1 3.067(3) 7_666
As2 Ce1 3.067(3) 7_676
As2 Ce1 3.067(3) 7_566
As3 Ce1 3.029(3) 7
As3 Ce1 3.029(3) 7_665
As3 Ce1 3.029(3) 1_445
As3 Ce1 3.029(3) 1_545
As3 Ce1 3.029(3) 7_565
