#------------------------------------------------------------------------------
#$Date: 2016-04-03 00:23:40 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181015 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/95/2209597.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209597_Fobs
loop_
_publ_author_name
'Morawitz, Thorsten'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
 <i>cyclo</i>-Tris(\m~2~-3-phenyl-1<i>H</i>-pyrazole)tricopper(I)
;
_journal_coeditor_code           LH2093
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1474
_journal_page_last               m1476
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   26.6249
_cell_length_b                   26.6249
_cell_length_c                   7.1739
_exptl_crystal_F_000             2496.00
_reflns_d_resolution_high        0.8262
_cod_data_source_file            lh2093IIsup2.hkl
_cod_data_source_block           II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' wa542 in P4/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            404.98
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 2 0 109999.23 135786.16 14447.80 o
-1 3 0 1395.67 548.63 1335.95 o
1 3 0 11216.89 1878.71 1336.94 o
3 3 0 11162.32 3290.76 1351.33 o
-2 4 0 21227.53 10378.80 1494.87 o
0 4 0 6762.97 13510.92 1588.99 o
2 4 0 550.51 454.02 942.42 o
4 4 0 4054.19 1221.17 1163.00 o
-3 5 0 12542.37 6740.04 1264.13 o
-1 5 0 1143.11 4286.26 1306.95 o
1 5 0 20330.88 28446.26 1725.93 o
3 5 0 13730.35 15252.67 1551.30 o
5 5 0 8.04 458.13 1020.28 o
-4 6 0 45940.37 46301.50 1562.62 o
-2 6 0 34318.41 25871.97 1400.13 o
0 6 0 2253.21 4658.35 1119.20 o
2 6 0 24128.65 19226.15 1537.19 o
4 6 0 1542.06 2573.07 1127.08 o
6 6 0 8361.68 6573.39 996.87 o
-5 7 0 1019.58 813.30 792.93 o
-3 7 0 19441.25 16259.05 1120.93 o
-1 7 0 25293.82 26259.01 1346.82 o
1 7 0 33.91 173.65 1000.02 o
3 7 0 4319.05 5668.78 1227.07 o
5 7 0 5941.43 6287.64 1025.21 o
7 7 0 0.44 352.50 826.29 o
-6 8 0 7373.16 5348.27 845.00 o
-4 8 0 113740.45 104048.60 1903.31 o
-2 8 0 98808.84 91869.94 2342.69 o
0 8 0 70455.30 63925.41 2387.57 o
2 8 0 17841.98 18496.56 1388.82 o
4 8 0 3354.38 2565.35 1038.29 o
6 8 0 1253.59 1577.23 870.91 o
8 8 0 4998.79 4993.57 734.02 o
-7 9 0 621.54 128.77 644.33 o
-5 9 0 10350.02 10730.49 842.34 o
-3 9 0 10049.75 7608.74 953.87 o
-1 9 0 47824.68 47541.99 1494.85 o
1 9 0 18544.77 17503.26 1040.05 o
3 9 0 7552.82 8192.81 1098.46 o
5 9 0 10835.97 10310.95 1076.16 o
7 9 0 2307.36 3019.12 919.14 o
9 9 0 2202.18 1179.65 774.73 o
-8 10 0 1193.27 729.29 723.28 o
-6 10 0 34666.61 36717.57 1896.70 o
-4 10 0 104065.30 93043.89 1719.68 o
-2 10 0 85950.09 78026.63 4001.70 o
0 10 0 132203.34 121283.84 5303.41 o
2 10 0 26120.32 25347.40 2155.28 o
4 10 0 2750.70 2734.72 1122.62 o
6 10 0 19254.39 17512.35 1136.77 o
8 10 0 38490.78 40316.09 3029.49 o
10 10 0 536.36 -330.32 611.25 o
-9 11 0 4610.96 5168.78 771.81 o
-7 11 0 10898.31 12305.30 764.77 o
-5 11 0 27268.29 23486.35 853.74 o
-3 11 0 25428.84 27508.13 1089.55 o
-1 11 0 28139.99 23244.35 1126.05 o
1 11 0 4785.19 4914.36 922.50 o
3 11 0 5705.53 5151.64 979.18 o
5 11 0 386.36 462.76 1063.79 o
7 11 0 2853.40 4327.10 817.96 o
9 11 0 1866.23 2166.55 685.00 o
11 11 0 4417.94 3510.65 747.62 o
-10 12 0 2375.98 1798.23 686.51 o
-8 12 0 591.50 1102.12 620.43 o
-6 12 0 6963.52 5641.10 681.24 o
-4 12 0 379.76 486.03 604.69 o
-2 12 0 6838.80 4848.18 721.62 o
0 12 0 10863.83 10787.92 978.84 o
2 12 0 4463.97 3445.99 929.10 o
4 12 0 1843.98 1792.65 901.34 o
6 12 0 67518.28 75948.75 3421.21 o
8 12 0 74047.77 73449.24 5310.92 o
10 12 0 1917.74 2719.11 785.62 o
12 12 0 10411.25 10307.06 863.12 o
-11 13 0 20424.41 20441.53 1099.22 o
-9 13 0 13714.60 12791.97 780.50 o
-7 13 0 7390.31 7072.93 666.48 o
-5 13 0 22380.40 23712.61 817.94 o
-3 13 0 4330.82 2797.45 661.56 o
-1 13 0 51174.79 53132.50 1300.85 o
1 13 0 30368.33 30508.97 2124.44 o
3 13 0 169.35 970.50 833.02 o
5 13 0 4640.30 3829.26 969.02 o
7 13 0 3035.86 2561.67 675.52 o
9 13 0 86.40 -240.36 641.67 o
11 13 0 11818.05 11462.23 806.98 o
13 13 0 19489.13 18325.87 886.60 o
-12 14 0 44375.20 42425.84 1110.90 o
-10 14 0 10695.58 11784.64 693.11 o
-8 14 0 5238.37 6664.47 669.31 o
-6 14 0 17663.17 16269.76 782.43 o
-4 14 0 7514.84 8258.63 690.67 o
-2 14 0 7801.13 6130.36 712.73 o
0 14 0 4280.39 6477.26 696.34 o
2 14 0 2445.28 4188.73 947.64 o
4 14 0 4.20 1658.18 1048.06 o
6 14 0 2860.58 2786.89 898.20 o
8 14 0 4471.52 5452.01 767.05 o
10 14 0 1470.60 1722.50 528.15 o
12 14 0 5498.35 5744.24 726.90 o
14 14 0 31787.07 34301.53 939.90 o
-13 15 0 13043.31 13695.07 861.06 o
-11 15 0 14153.80 12840.19 850.37 o
-9 15 0 45.81 56.00 589.40 o
-7 15 0 227.09 975.80 642.92 o
-5 15 0 1825.80 1915.25 741.29 o
-3 15 0 10953.32 12331.41 771.68 o
-1 15 0 15394.19 13697.54 787.06 o
1 15 0 3735.11 5018.05 810.37 o
3 15 0 2417.71 3383.75 729.80 o
5 15 0 20920.90 18939.09 1089.80 o
7 15 0 4207.21 5264.86 773.81 o
9 15 0 4894.03 4849.02 868.15 o
11 15 0 1290.90 1918.32 856.69 o
13 15 0 14931.21 15770.64 1086.28 o
15 15 0 19667.20 20300.53 896.44 o
-14 16 0 31382.70 31383.64 970.53 o
-12 16 0 56480.82 53578.12 1083.02 o
-10 16 0 12705.54 12329.40 849.33 o
-8 16 0 8385.74 8402.74 753.85 o
-6 16 0 42933.81 44758.43 1777.97 o
-4 16 0 65380.88 60226.46 1153.91 o
-2 16 0 61628.27 60518.57 1896.60 o
0 16 0 16857.04 16476.49 781.24 o
2 16 0 5336.69 4899.10 745.50 o
4 16 0 9425.25 9994.17 912.94 o
6 16 0 6152.27 6610.64 818.69 o
8 16 0 3683.51 4855.18 856.14 o
10 16 0 46.00 80.68 735.22 o
12 16 0 1862.87 2932.52 881.16 o
14 16 0 4126.45 5416.67 919.02 o
16 16 0 7908.50 7341.96 835.24 o
-15 17 0 8587.59 8218.70 827.99 o
-13 17 0 9507.53 9169.67 878.26 o
-11 17 0 5345.25 5796.58 658.08 o
-9 17 0 390.57 88.80 596.17 o
-7 17 0 1580.04 2173.24 656.28 o
-5 17 0 5859.02 6489.60 694.89 o
-3 17 0 52.37 191.25 698.53 o
-1 17 0 1550.69 2118.77 685.93 o
1 17 0 1482.68 1979.32 642.80 o
3 17 0 16842.12 16794.14 857.75 o
5 17 0 31590.50 34200.73 1052.78 o
7 17 0 24497.18 25548.96 1442.29 o
9 17 0 26420.55 27985.94 949.90 o
11 17 0 532.72 383.59 749.20 o
13 17 0 16845.84 16870.48 1323.47 o
15 17 0 3199.54 3564.97 962.47 o
17 17 0 4974.55 5650.02 981.26 o
-16 18 0 246.02 477.55 808.39 o
-14 18 0 13142.57 13822.02 870.66 o
-12 18 0 25078.61 24322.45 957.17 o
-10 18 0 16680.93 17445.16 1112.76 o
-8 18 0 11561.36 12175.41 802.24 o
-6 18 0 66508.52 67112.40 1417.86 o
-4 18 0 118238.59 110743.51 3676.82 o
-2 18 0 61296.07 58578.77 2093.84 o
0 18 0 41035.00 40883.80 2173.25 o
2 18 0 1251.02 1150.38 733.15 o
4 18 0 32939.00 32158.03 1041.13 o
6 18 0 26327.63 27074.45 1004.72 o
8 18 0 15368.89 15992.84 884.93 o
10 18 0 114.43 683.54 860.80 o
12 18 0 20510.44 21539.59 941.42 o
14 18 0 344.19 1380.31 903.69 o
16 18 0 1577.24 2361.60 848.04 o
18 18 0 3380.98 3192.12 992.82 o
-17 19 0 151.87 -242.23 963.71 o
-15 19 0 1016.46 1583.50 918.34 o
-13 19 0 21.07 888.72 793.91 o
-11 19 0 346.36 351.66 740.59 o
-9 19 0 3348.68 3586.27 701.12 o
-7 19 0 504.83 790.93 639.90 o
-5 19 0 2944.08 2896.09 651.24 o
-3 19 0 4686.57 4769.29 652.11 o
-1 19 0 2894.57 3365.75 727.74 o
1 19 0 7390.67 7935.42 805.27 o
3 19 0 12745.88 12576.98 1063.03 o
5 19 0 20450.62 20343.69 961.86 o
7 19 0 35756.04 37157.21 2468.04 o
9 19 0 19986.08 21642.05 1053.37 o
11 19 0 1100.13 643.95 759.03 o
13 19 0 777.99 482.70 759.28 o
15 19 0 1250.82 1029.28 926.59 o
17 19 0 5090.46 4740.63 935.04 o
19 19 0 323.64 1069.54 1037.83 o
-18 20 0 1055.78 94.05 1072.22 o
-16 20 0 71.89 411.61 910.01 o
-14 20 0 5505.33 5778.63 1057.70 o
-12 20 0 2294.20 2445.41 792.22 o
-10 20 0 2922.08 3051.32 751.66 o
-8 20 0 9858.26 10506.98 800.56 o
-6 20 0 38388.49 35786.20 900.42 o
-4 20 0 60935.86 55455.52 2320.36 o
-2 20 0 61976.91 63046.00 2108.02 o
0 20 0 21616.35 21189.93 924.34 o
2 20 0 7326.17 8634.76 815.53 o
4 20 0 37835.35 37788.04 1969.35 o
6 20 0 50783.87 49696.96 1238.49 o
8 20 0 2250.45 2531.28 697.65 o
10 20 0 3916.37 4552.27 732.85 o
12 20 0 22215.13 22301.09 1160.45 o
14 20 0 19643.25 21016.83 1065.59 o
16 20 0 26298.70 30954.82 2359.21 o
18 20 0 9322.21 9435.83 946.28 o
20 20 0 5.73 -375.97 1066.90 o
-19 21 0 4171.30 3608.97 1241.44 o
-17 21 0 2792.11 3569.19 1309.38 o
-15 21 0 116.38 261.46 901.95 o
-13 21 0 1341.80 2689.89 927.65 o
-11 21 0 7134.86 6282.03 823.67 o
-9 21 0 1897.38 1741.33 708.06 o
-7 21 0 383.56 834.39 655.80 o
-5 21 0 292.88 656.81 717.16 o
-3 21 0 44.02 -212.47 696.10 o
-1 21 0 3166.64 4161.92 813.57 o
1 21 0 67.33 879.19 679.63 o
3 21 0 609.46 755.38 813.54 o
5 21 0 3806.47 3279.65 1007.39 o
7 21 0 2145.08 2339.71 997.60 o
9 21 0 4000.65 4053.54 1014.58 o
11 21 0 2367.85 2825.88 1049.30 o
13 21 0 31.00 417.75 985.05 o
15 21 0 1308.20 2302.23 931.14 o
17 21 0 709.99 426.41 1024.96 o
19 21 0 59.62 403.64 1171.26 o
21 21 0 659.15 659.09 1129.66 o
-20 22 0 10.09 176.97 1139.46 o
-18 22 0 7.17 406.40 1080.93 o
-16 22 0 243.25 165.10 1069.48 o
-14 22 0 251.99 -308.87 1018.63 o
-12 22 0 588.21 753.69 758.63 o
-10 22 0 2421.87 1997.07 877.85 o
-8 22 0 588.05 478.46 634.28 o
-6 22 0 10716.60 10551.38 892.47 o
-4 22 0 4946.76 5069.98 786.47 o
-2 22 0 13554.60 13135.42 843.39 o
0 22 0 609.68 -81.65 836.59 o
2 22 0 25173.05 23849.05 1078.06 o
4 22 0 29681.23 32880.73 3398.37 o
6 22 0 12279.91 12321.50 1257.11 o
8 22 0 3902.56 4850.20 791.80 o
10 22 0 426.17 316.92 827.66 o
12 22 0 32720.82 34114.63 2515.81 o
14 22 0 33127.54 34816.58 2340.13 o
16 22 0 17116.60 20423.28 1746.42 o
18 22 0 6967.31 6702.60 1191.17 o
20 22 0 111.69 122.39 956.22 o
22 22 0 3599.31 3870.30 1724.30 o
-21 23 0 6276.52 5498.80 1242.31 o
-19 23 0 3484.37 3505.81 1232.09 o
-17 23 0 1149.59 1042.57 1283.93 o
-15 23 0 101.66 169.98 1114.96 o
-13 23 0 563.99 1125.51 926.48 o
-11 23 0 0.59 -420.79 832.01 o
-9 23 0 2763.05 2008.69 744.73 o
-7 23 0 5.16 517.36 763.30 o
-5 23 0 1007.72 681.30 767.12 o
-3 23 0 617.26 588.24 775.16 o
-1 23 0 583.62 919.43 785.43 o
1 23 0 4560.41 4242.25 697.94 o
3 23 0 154.79 66.31 777.06 o
5 23 0 344.83 1280.25 875.79 o
7 23 0 942.73 464.86 815.66 o
9 23 0 1576.72 1212.35 1018.47 o
11 23 0 1873.25 365.77 1453.20 o
13 23 0 675.03 387.31 1185.20 o
15 23 0 1078.28 950.73 1073.98 o
17 23 0 2755.05 2829.55 1138.89 o
19 23 0 246.79 551.37 2213.93 o
21 23 0 182.84 -229.01 1394.93 o
-20 24 0 9.31 37.01 1099.34 o
-18 24 0 104.85 -205.89 1157.87 o
-16 24 0 602.31 1052.53 1309.55 o
-14 24 0 1341.27 1814.20 949.74 o
-12 24 0 1830.94 2031.74 923.46 o
-10 24 0 1865.01 2039.14 913.56 o
-8 24 0 8065.72 7258.70 834.66 o
-6 24 0 3536.51 3217.62 810.78 o
-4 24 0 1681.21 1617.39 809.39 o
-2 24 0 1884.27 2478.02 773.18 o
0 24 0 1131.45 973.90 752.03 o
2 24 0 420.38 540.31 905.92 o
4 24 0 1305.72 1283.93 922.99 o
6 24 0 47.60 102.56 1013.16 o
8 24 0 191.60 522.37 810.93 o
10 24 0 146.26 586.01 906.85 o
12 24 0 5263.35 6670.32 1217.22 o
14 24 0 12761.15 16175.96 2208.05 o
16 24 0 16276.02 17884.53 2318.42 o
18 24 0 1615.97 1802.38 1234.42 o
20 24 0 16.78 -573.46 1204.64 o
-19 25 0 2863.16 2955.54 1498.05 o
-17 25 0 91.85 721.51 1345.60 o
-15 25 0 1017.65 475.19 1198.38 o
-13 25 0 26.98 689.18 1010.12 o
-11 25 0 92.35 608.34 800.47 o
-9 25 0 1879.94 2119.32 863.23 o
-7 25 0 1.68 561.40 770.27 o
-5 25 0 32.54 -208.97 684.41 o
-3 25 0 536.44 1345.66 805.20 o
-1 25 0 1784.20 2633.34 815.39 o
1 25 0 4668.13 4884.32 870.88 o
3 25 0 1325.90 1718.06 939.88 o
5 25 0 1325.27 1480.37 864.39 o
7 25 0 102.46 865.52 925.24 o
9 25 0 193.04 264.46 1127.50 o
11 25 0 2376.45 1671.54 1244.92 o
13 25 0 6973.61 6874.58 1056.41 o
15 25 0 1833.25 2227.37 1010.13 o
17 25 0 69.15 676.85 942.46 o
19 25 0 566.42 1685.37 1265.16 o
-18 26 0 125.33 920.36 1236.92 o
-16 26 0 284.35 906.68 1422.47 o
-14 26 0 168.90 547.40 1042.99 o
-12 26 0 25.39 673.52 1033.52 o
-10 26 0 2388.98 2704.88 845.28 o
-8 26 0 6783.13 7087.34 993.52 o
-6 26 0 18354.95 18528.56 1041.63 o
-4 26 0 6807.45 6052.18 961.40 o
-2 26 0 5.41 130.01 757.76 o
0 26 0 651.99 1129.71 763.83 o
2 26 0 215.23 931.98 861.97 o
4 26 0 1007.51 2441.53 1041.91 o
6 26 0 149.88 569.92 940.12 o
8 26 0 181.73 1646.05 954.49 o
10 26 0 23.10 142.53 1084.61 o
12 26 0 907.89 1592.35 1129.45 o
14 26 0 3087.48 4460.30 1172.14 o
16 26 0 1740.54 1435.71 1096.57 o
18 26 0 21.69 690.94 1375.14 o
-17 27 0 461.26 1087.13 1242.27 o
-15 27 0 1344.53 914.13 1487.43 o
-13 27 0 1947.09 2255.62 968.33 o
-11 27 0 503.33 1290.58 920.80 o
-9 27 0 710.85 945.98 972.90 o
-7 27 0 2005.68 2467.33 921.12 o
-5 27 0 1233.65 2778.20 985.56 o
-3 27 0 1408.24 2490.87 896.19 o
-1 27 0 1997.33 2465.06 964.47 o
1 27 0 157.97 454.22 955.58 o
3 27 0 698.61 928.57 1048.73 o
5 27 0 2442.56 2968.14 1100.33 o
7 27 0 2094.86 2459.37 816.51 o
9 27 0 385.52 261.50 946.55 o
11 27 0 263.44 -451.84 998.34 o
13 27 0 515.61 332.27 1141.93 o
15 27 0 498.52 680.40 973.00 o
17 27 0 208.34 545.39 1450.17 o
-14 28 0 44.91 129.58 1493.35 o
-12 28 0 28.81 -429.49 1120.03 o
-10 28 0 1334.67 1017.01 861.58 o
-8 28 0 4986.94 5568.76 945.38 o
-6 28 0 11474.23 12147.29 997.05 o
-4 28 0 5072.22 6145.73 969.34 o
-2 28 0 1301.24 1727.47 929.12 o
0 28 0 1102.57 953.80 803.40 o
2 28 0 2226.63 1533.30 970.45 o
4 28 0 39.20 460.22 943.43 o
6 28 0 16.53 70.71 888.97 o
8 28 0 1519.71 166.82 1188.91 o
10 28 0 2166.64 2723.60 1180.50 o
12 28 0 1298.35 1594.51 1378.38 o
14 28 0 7.01 1324.61 1114.96 o
-13 29 0 1840.00 2269.24 1455.38 o
-11 29 0 512.63 344.49 1040.00 o
-9 29 0 2123.51 1524.20 939.90 o
-7 29 0 6713.88 6660.62 909.64 o
-5 29 0 7432.52 6521.95 1013.29 o
-3 29 0 2547.81 2072.84 988.80 o
-1 29 0 86.37 457.47 954.95 o
1 29 0 81.88 54.22 971.66 o
3 29 0 344.52 94.64 922.35 o
5 29 0 505.41 368.90 1154.01 o
7 29 0 1514.38 1420.43 1167.90 o
9 29 0 1684.54 1005.70 1053.86 o
11 29 0 726.29 1484.98 1197.58 o
13 29 0 126.03 294.66 1081.07 o
-10 30 0 164.33 -202.76 1030.14 o
-8 30 0 272.16 781.22 1022.16 o
-6 30 0 2262.67 1656.12 1087.16 o
-4 30 0 2546.30 2575.58 933.71 o
-2 30 0 1041.84 1018.82 988.03 o
0 30 0 64.44 518.52 879.59 o
2 30 0 1455.44 950.43 1171.76 o
4 30 0 1377.47 1003.50 1092.74 o
6 30 0 128.75 105.72 1097.55 o
8 30 0 607.63 1587.73 1106.25 o
10 30 0 3296.55 2977.63 1469.69 o
-7 31 0 5870.36 6282.74 1092.56 o
-5 31 0 4579.19 5179.88 1153.34 o
-3 31 0 1678.85 1608.67 942.97 o
-1 31 0 214.44 695.90 994.62 o
1 31 0 1099.85 1720.65 1065.94 o
3 31 0 2005.82 1586.89 1114.04 o
5 31 0 70.29 336.10 922.58 o
7 31 0 63.87 404.96 1184.61 o
-2 32 0 226.71 1268.84 1253.34 o
0 32 0 48.97 168.08 1060.08 o
2 32 0 11.78 679.38 1713.55 o
0 1 1 450.31 29.66 1066.98 o
1 1 1 12743.65 3069.62 1291.87 o
-1 2 1 12101.36 8467.40 1041.51 o
0 2 1 1663.61 8763.27 1080.96 o
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