#------------------------------------------------------------------------------
#$Date: 2012-03-26 00:43:45 +0200 (Mon, 26 Mar 2012) $
#$Revision: 47586 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001517.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_4001517
loop_
_publ_author_name
'Gourdon, Olivier'
'Miller, Gordon J.'
_publ_section_title
;
 Intergrowth Compounds in the Zn-Rich Zn−Pd System:  Toward
 1D Quasicrystal Approximants
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1848
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Pd2.352 Zn10.648'
_chemical_formula_weight         946.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0906
_cell_length_b                   9.0906
_cell_length_c                   9.0906
_cell_volume                     751.238
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3239
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    41.530
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    8.9807
_exptl_crystal_F_000             1710
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.76
_refine_ls_extinction_coef       0.0259(15)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.33
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_number_parameters     19
_refine_ls_number_reflns         200
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0130
_refine_ls_shift/su_max          0.0185
_refine_ls_shift/su_mean         0.0064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(I)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0268
_refine_ls_wR_factor_ref         0.0268
_reflns_number_gt                200
_reflns_number_total             200
_reflns_threshold_expression     I>3\s(I)
_[local]_cod_data_source_file    cm0526415si20051130_114748.cif
_[local]_cod_data_source_block   (I)
_[local]_cod_cif_authors_sg_Hall 'I -4;2;3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        751.2382
_cod_database_code               4001517
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 x,-y,-z
4 z,x,y
5 -x,-y,z
6 -y,-x,z
7 x,-z,-y
8 -y,x,-z
9 -x,y,-z
10 -z,-x,y
11 y,x,z
12 -x,z,-y
13 z,-x,-y
14 -x,-z,y
15 -z,x,-y
16 x,z,y
17 -z,y,-x
18 y,z,x
19 z,-y,-x
20 -y,-z,x
21 -z,-y,x
22 -y,z,-x
23 z,y,x
24 y,-z,-x
25 1/2+x,1/2+y,1/2+z
26 1/2+y,1/2-x,1/2-z
27 1/2+x,1/2-y,1/2-z
28 1/2+z,1/2+x,1/2+y
29 1/2-x,1/2-y,1/2+z
30 1/2-y,1/2-x,1/2+z
31 1/2+x,1/2-z,1/2-y
32 1/2-y,1/2+x,1/2-z
33 1/2-x,1/2+y,1/2-z
34 1/2-z,1/2-x,1/2+y
35 1/2+y,1/2+x,1/2+z
36 1/2-x,1/2+z,1/2-y
37 1/2+z,1/2-x,1/2-y
38 1/2-x,1/2-z,1/2+y
39 1/2-z,1/2+x,1/2-y
40 1/2+x,1/2+z,1/2+y
41 1/2-z,1/2+y,1/2-x
42 1/2+y,1/2+z,1/2+x
43 1/2+z,1/2-y,1/2-x
44 1/2-y,1/2-z,1/2+x
45 1/2-z,1/2-y,1/2+x
46 1/2-y,1/2+z,1/2-x
47 1/2+z,1/2+y,1/2+x
48 1/2+y,1/2-z,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Pd1 Pd 0.82677(3) 0.82677(3) 0.82677(3) Uani 0.00820(9) 8 1 d
Zn2 Zn 0.64243(7) 0 0 Uani 0.01093(19) 12 0.883(6) d
Zn2pd Pd 0.6424 0 0 Uani 0.01093(19) 12 0.117(6) d
Zn3 Zn 1.10866(6) 0.89134(6) 0.89134(6) Uani 0.01347(13) 8 1 d
Zn4 Zn 0.53889(6) -0.18905(4) -0.18905(4) Uani 0.01366(14) 24 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 Pd 0.00820(16) 0.00820(16) 0.00820(16) 0.00058(15) 0.00058(15) 0.00058(15)
Zn2 Zn 0.0089(4) 0.0120(3) 0.0120(3) 0 0 -0.0043(3)
Zn2pd Pd 0.0089(4) 0.0120(3) 0.0120(3) 0 0 -0.0043(3)
Zn3 Zn 0.0135(2) 0.0135(2) 0.0135(2) -0.0041(2) -0.0041(2) 0.0041(2)
Zn4 Zn 0.0097(3) 0.0156(2) 0.0156(2) -0.00334(15) -0.00334(15) -0.0024(3)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
Pd -0.999 1.007 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
19.3319 0.698655 15.5017 7.98929 5.29537 25.2052 0.605844 76.898598 5.26593
Zn 0.284 1.430 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4' 14.0743
3.2655 7.0318 0.2333 5.1652 10.3163 2.41 58.709702 1.3041
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_intensity_meas
_refln_intensity_calc
_refln_intensity_sigma
_refln_observed_status
0 0 2 515.0 504.8 12.0 o
-1 1 2 1831.7 1809.6 25.6 o
1 1 2 1764.1 1784.4 27.1 o
-2 2 2 6304.5 6073.2 139.8 o
0 2 2 42.8 44.3 3.1 o
2 2 2 6541.9 6315.1 136.9 o
0 1 3 65.8 69.5 2.7 o
-1 2 3 858.5 827.7 10.7 o
1 2 3 902.6 897.2 10.8 o
-2 3 3 6840.6 6822.3 88.1 o
0 3 3 92818.7 96364.0 1153.5 o
2 3 3 6331.0 6347.6 87.9 o
0 0 4 257.5 254.8 10.1 o
-1 1 4 38798.4 37539.0 473.3 o
1 1 4 38833.7 38103.3 508.9 o
-2 2 4 6480.5 6389.6 84.3 o
0 2 4 566.9 557.7 8.2 o
2 2 4 6524.1 6568.5 87.8 o
-3 3 4 229.7 218.4 8.9 o
-1 3 4 289.4 297.2 6.1 o
1 3 4 326.5 330.3 6.4 o
3 3 4 228.8 225.5 8.7 o
-4 4 4 43198.2 45228.6 1208.8 o
-2 4 4 11447.4 11369.6 157.4 o
0 4 4 1167.2 1153.8 20.1 o
2 4 4 11015.3 11068.0 151.2 o
4 4 4 44389.2 45818.0 1209.1 o
0 1 5 1677.0 1669.1 19.3 o
-1 2 5 416.2 410.1 8.1 o
1 2 5 295.3 293.5 7.1 o
-2 3 5 1304.7 1348.5 17.4 o
0 3 5 1300.5 1311.2 17.1 o
2 3 5 1399.7 1420.7 17.6 o
-3 4 5 797.4 840.8 14.1 o
-1 4 5 447.8 445.6 9.6 o
1 4 5 494.7 493.8 10.2 o
3 4 5 771.8 804.0 13.6 o
-4 5 5 1102.2 1210.3 27.8 o
-2 5 5 2636.7 2657.4 46.6 o
0 5 5 16590.5 16065.8 247.8 o
2 5 5 2889.3 2984.0 50.4 o
4 5 5 1351.6 1401.1 30.1 o
0 0 6 40638.3 39127.6 736.2 o
-1 1 6 2036.2 2079.0 35.1 o
1 1 6 1896.7 1963.9 32.7 o
-2 2 6 219.1 227.1 9.8 o
0 2 6 101.8 95.3 5.6 o
2 2 6 184.1 182.8 9.2 o
-3 3 6 28449.4 28383.8 386.3 o
-1 3 6 3614.1 3592.8 44.7 o
1 3 6 3916.7 3871.1 42.9 o
3 3 6 28523.1 28368.6 458.2 o
-4 4 6 2029.4 2186.4 42.6 o
-2 4 6 829.5 861.7 16.3 o
0 4 6 1280.3 1330.1 20.6 o
2 4 6 803.1 811.0 14.6 o
4 4 6 2026.2 2069.7 47.3 o
-5 5 6 194.2 183.0 14.3 o
-3 5 6 1664.9 1756.4 25.4 o
-1 5 6 748.9 771.9 15.2 o
1 5 6 663.1 659.3 14.4 o
3 5 6 1485.2 1537.1 27.0 o
5 5 6 239.5 249.5 16.2 o
-6 6 6 6577.8 7160.4 211.7 o
-4 6 6 689.4 712.6 26.2 o
-2 6 6 5275.7 5361.6 93.6 o
0 6 6 21829.0 21354.1 355.5 o
2 6 6 4869.8 4940.8 90.8 o
4 6 6 794.7 813.8 29.0 o
6 6 6 7332.7 7575.1 240.5 o
0 1 7 60.8 54.6 5.2 o
-1 2 7 15573.6 15306.1 158.0 o
1 2 7 15287.6 14889.8 158.1 o
-2 3 7 1995.7 2011.1 29.4 o
0 3 7 789.9 780.8 15.4 o
2 3 7 1982.6 1940.2 27.3 o
-3 4 7 747.7 785.7 17.4 o
-1 4 7 18734.3 18264.1 212.2 o
1 4 7 19007.4 18628.7 211.2 o
3 4 7 780.3 763.9 16.8 o
-4 5 7 2327.7 2399.1 36.4 o
-2 5 7 2652.3 2675.7 41.2 o
0 5 7 64.7 47.2 6.6 o
2 5 7 2965.7 2955.9 42.0 o
4 5 7 2084.9 2127.7 36.7 o
-5 6 7 370.2 381.7 16.7 o
-3 6 7 116.2 104.2 9.6 o
-1 6 7 59.6 39.7 6.8 o
1 6 7 49.7 39.2 6.4 o
3 6 7 93.6 79.6 8.1 o
5 6 7 322.1 333.2 15.5 o
-6 7 7 2383.0 2476.9 99.1 o
-4 7 7 17557.5 17752.7 345.5 o
-2 7 7 2815.1 2796.8 57.4 o
0 7 7 258.9 245.1 16.5 o
2 7 7 2517.2 2581.7 65.6 o
4 7 7 18005.1 18016.5 305.4 o
6 7 7 2323.2 2415.4 70.5 o
0 0 8 3534.8 3546.0 94.0 o
-1 1 8 402.0 397.5 18.7 o
1 1 8 545.8 543.8 20.2 o
-2 2 8 2504.1 2512.1 51.3 o
0 2 8 4967.0 5036.3 62.9 o
2 2 8 2799.9 2797.5 54.2 o
-3 3 8 2558.3 2573.9 60.9 o
-1 3 8 774.6 745.5 17.7 o
1 3 8 651.7 624.6 15.7 o
3 3 8 2691.2 2703.8 54.7 o
-4 4 8 69.4 63.1 12.2 o
-2 4 8 79.7 75.6 8.4 o
0 4 8 292.4 279.6 12.0 o
2 4 8 136.8 136.6 8.8 o
4 4 8 26.9 18.6 8.0 o
-5 5 8 1093.0 1105.4 39.4 o
-3 5 8 8174.8 8289.6 114.2 o
-1 5 8 487.0 482.6 16.8 o
1 5 8 413.3 401.8 15.3 o
3 5 8 8363.2 8377.2 110.4 o
5 5 8 1280.4 1314.5 43.3 o
-6 6 8 105.5 94.5 23.9 o
-4 6 8 320.2 299.9 17.2 o
-2 6 8 1109.8 1138.9 26.2 o
0 6 8 1634.2 1632.4 30.7 o
2 6 8 1309.1 1308.1 28.1 o
4 6 8 264.8 258.1 13.9 o
6 6 8 109.5 98.2 20.9 o
-5 7 8 185.5 171.3 20.4 o
-3 7 8 229.1 207.3 14.5 o
-1 7 8 957.9 944.3 23.8 o
1 7 8 732.9 734.3 22.2 o
3 7 8 255.6 240.6 14.6 o
5 7 8 201.1 212.9 20.7 o
-4 8 8 651.6 652.3 81.2 o
-2 8 8 115.2 99.2 16.9 o
0 8 8 13325.9 13569.7 306.0 o
2 8 8 178.6 166.9 19.8 o
4 8 8 590.0 594.9 48.4 o
0 1 9 748.9 769.2 18.2 o
-1 2 9 309.4 314.6 13.6 o
1 2 9 310.4 303.5 13.4 o
-2 3 9 492.5 489.1 17.3 o
0 3 9 5562.9 5596.2 76.2 o
2 3 9 361.4 365.0 13.8 o
-3 4 9 319.0 304.6 16.7 o
-1 4 9 2020.8 1956.3 38.0 o
1 4 9 1802.8 1792.8 33.9 o
3 4 9 382.5 375.9 16.8 o
-4 5 9 773.7 784.1 24.0 o
-2 5 9 267.8 236.4 15.0 o
0 5 9 535.8 522.3 19.3 o
2 5 9 298.9 280.9 14.5 o
4 5 9 671.6 676.7 22.2 o
-5 6 9 847.4 859.2 59.2 o
-3 6 9 5994.4 6039.8 97.7 o
-1 6 9 1207.8 1237.4 30.8 o
1 6 9 1417.9 1410.7 30.4 o
3 6 9 6420.6 6426.3 93.1 o
5 6 9 704.2 679.9 57.7 o
-4 7 9 1259.1 1274.6 107.3 o
-2 7 9 118.3 80.2 12.7 o
0 7 9 98.8 80.2 11.0 o
2 7 9 96.2 85.4 10.8 o
4 7 9 1264.9 1195.7 76.7 o
-1 8 9 440.5 425.9 40.8 o
1 8 9 372.6 349.3 50.7 o
0 0 10 3408.4 3366.8 98.0 o
-1 1 10 7601.7 7377.0 142.2 o
1 1 10 7557.2 7656.5 140.7 o
-2 2 10 6114.5 6097.0 142.9 o
0 2 10 826.3 813.6 22.0 o
2 2 10 6679.3 6554.8 124.3 o
-3 3 10 488.2 443.6 31.8 o
-1 3 10 51.9 43.2 9.0 o
1 3 10 57.1 50.3 8.3 o
3 3 10 466.3 434.7 24.7 o
-4 4 10 7414.7 7472.6 162.6 o
-2 4 10 4394.1 4558.5 75.0 o
0 4 10 594.3 558.7 23.9 o
2 4 10 4336.6 4225.0 73.1 o
4 4 10 7785.9 7552.3 176.1 o
-3 5 10 682.3 677.7 27.1 o
-1 5 10 5221.3 5205.8 85.9 o
1 5 10 4803.9 4710.3 81.5 o
3 5 10 637.5 643.5 23.3 o
-2 6 10 263.6 251.6 29.2 o
0 6 10 85.9 71.0 15.5 o
2 6 10 228.0 218.4 19.3 o
0 1 11 1922.2 1846.6 36.8 o
-1 2 11 1094.1 1047.1 30.3 o
1 2 11 959.4 918.8 26.2 o
-2 3 11 3132.9 3125.6 63.0 o
0 3 11 3434.9 3345.2 63.2 o
2 3 11 3317.8 3246.1 60.9 o
-3 4 11 354.4 320.8 59.7 o
-1 4 11 343.2 327.5 59.3 o
1 4 11 242.5 224.8 24.6 o
3 4 11 300.2 357.7 48.6 o
0 0 12 566.8 584.6 63.4 o
1 1 12 409.2 383.7 76.0 o