#------------------------------------------------------------------------------
#$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $
#$Revision: 819 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017152.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_2017152_Fobs
loop_
_publ_author_name
'Castillo, Juan C.'
'Abon\'ia, Rodrigo'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;
 Seven 5-benzylamino-3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazoles:
 unexpected isomorphisms, and hydrogen-bonded supramolecular structures
 in zero, one and two dimensions
;
_journal_coeditor_code           SK3324
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o303
_journal_page_last               o310
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 97.275
_cell_angle_gamma                90.000
_cell_length_a                   20.8240
_cell_length_b                   7.3429
_cell_length_c                   24.2250
_exptl_crystal_F_000             1568.00
_reflns_d_resolution_high        0.7697
_[local]_cod_data_source_file    sk3324IIIsup4.hkl
_[local]_cod_data_source_block   III
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' JCC_D46'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            443.65
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
6 0 0 3629.11 3459.49 142.71 o
8 0 0 38134.34 39691.90 921.97 o
10 0 0 4383.43 5135.17 193.68 o
12 0 0 916.20 1215.39 209.96 o
14 0 0 25.76 72.93 126.64 o
16 0 0 3428.38 3444.87 175.67 o
18 0 0 7427.79 6976.78 339.56 o
20 0 0 301.43 325.78 187.84 o
22 0 0 4538.46 4806.69 450.17 o
24 0 0 132.35 234.28 198.13 o
26 0 0 255.16 787.98 530.88 o
1 1 0 11941.18 4364.15 212.43 o
3 1 0 111933.46 105410.86 2283.31 o
5 1 0 16699.11 16867.20 327.09 o
7 1 0 833.57 799.82 81.52 o
9 1 0 3014.33 3523.19 111.61 o
11 1 0 22444.34 22733.40 406.98 o
13 1 0 1929.74 2047.44 110.17 o
15 1 0 5221.66 4756.73 174.94 o
17 1 0 873.74 895.89 110.22 o
19 1 0 11613.51 11298.47 360.55 o
21 1 0 954.51 1106.83 144.63 o
23 1 0 355.55 496.03 173.71 o
25 1 0 75.44 301.27 285.18 o
0 2 0 196829.53 182055.75 5046.03 o
2 2 0 36235.85 35903.89 561.13 o
4 2 0 12502.68 12653.89 237.88 o
6 2 0 3364.24 3380.06 105.41 o
8 2 0 589.25 957.65 77.60 o
10 2 0 61.71 -23.66 76.68 o
12 2 0 1638.84 1888.88 105.41 o
14 2 0 907.08 1070.83 104.56 o
16 2 0 1550.87 1532.27 124.11 o
18 2 0 974.50 534.02 238.99 o
20 2 0 214.39 118.49 106.04 o
22 2 0 29.19 169.17 168.33 o
24 2 0 73.24 354.53 217.84 o
26 2 0 592.26 477.47 319.92 o
1 3 0 763.87 759.27 60.94 o
3 3 0 3590.56 3644.39 93.48 o
5 3 0 9913.96 10430.80 196.85 o
7 3 0 3831.40 4158.34 112.83 o
9 3 0 9967.23 10273.33 226.53 o
11 3 0 1578.91 1703.75 105.07 o
13 3 0 323.00 455.71 91.85 o
15 3 0 410.46 427.35 107.11 o
17 3 0 188.59 138.65 136.32 o
19 3 0 722.88 529.60 287.95 o
21 3 0 218.80 393.65 175.08 o
23 3 0 158.95 134.42 219.86 o
25 3 0 114.40 -19.49 723.45 o
0 4 0 12275.98 11956.69 300.08 o
2 4 0 13439.10 13812.27 231.04 o
4 4 0 1023.29 992.93 66.15 o
6 4 0 7886.90 7839.09 163.73 o
8 4 0 462.24 509.41 93.06 o
10 4 0 650.98 696.22 87.74 o
12 4 0 244.85 296.11 89.31 o
14 4 0 270.01 442.41 109.40 o
16 4 0 360.41 400.81 202.58 o
18 4 0 261.45 230.10 268.13 o
20 4 0 133.41 151.01 194.86 o
22 4 0 160.28 172.85 237.38 o
24 4 0 27.49 419.84 266.42 o
1 5 0 261.74 191.30 53.71 o
3 5 0 6032.24 6016.96 134.43 o
5 5 0 2252.81 2281.82 88.54 o
7 5 0 98.10 63.40 54.54 o
9 5 0 3176.86 3416.71 121.68 o
11 5 0 267.38 386.05 83.58 o
13 5 0 95.46 135.06 109.82 o
15 5 0 2161.61 1910.12 226.53 o
17 5 0 171.09 -59.29 283.93 o
19 5 0 93.28 235.21 187.59 o
21 5 0 59.38 312.82 191.83 o
0 6 0 764.35 328.73 196.44 o
2 6 0 4478.79 4198.76 133.03 o
4 6 0 1218.21 1298.01 110.00 o
6 6 0 1732.93 1624.00 68.68 o
8 6 0 61.77 7.72 112.37 o
10 6 0 4.03 -41.95 80.47 o
12 6 0 92.50 86.37 84.81 o
14 6 0 270.40 43.12 164.62 o
16 6 0 3.36 -20.76 229.82 o
18 6 0 109.29 59.89 244.32 o
20 6 0 222.82 173.71 342.02 o
1 7 0 7279.25 6907.17 330.57 o
3 7 0 171.60 359.37 73.00 o
5 7 0 22.64 85.10 120.01 o
7 7 0 798.04 832.04 99.70 o
9 7 0 1068.06 1195.70 120.05 o
11 7 0 594.18 206.86 157.52 o
13 7 0 33.27 126.44 142.29 o
15 7 0 1425.57 989.37 201.70 o
17 7 0 450.75 388.13 452.66 o
0 8 0 899.67 781.59 228.32 o
2 8 0 3524.29 3171.99 212.48 o
4 8 0 26.98 138.77 337.11 o
6 8 0 64.85 727.68 262.04 o
8 8 0 6.59 -153.98 252.50 o
10 8 0 29.88 -31.15 501.79 o
12 8 0 0.24 308.26 327.08 o
14 8 0 244.88 523.00 462.28 o
1 9 0 864.21 826.96 171.81 o
3 9 0 43.03 -168.97 163.09 o
5 9 0 303.82 617.16 371.95 o
7 9 0 36.66 -178.06 208.40 o
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-23 1 1 1.37 167.71 150.89 o
-21 1 1 265.37 560.02 140.74 o
-19 1 1 251.74 377.39 186.52 o
-17 1 1 527.02 536.54 117.84 o
-15 1 1 245.23 303.89 114.76 o
-13 1 1 619.58 826.03 98.35 o
-11 1 1 1487.40 1732.59 96.11 o
-9 1 1 2333.53 2513.94 97.28 o
-7 1 1 4668.32 4763.74 121.89 o
-5 1 1 13832.11 13785.78 243.71 o
-3 1 1 3799.14 3777.26 113.00 o
-1 1 1 324.52 247.23 24.19 o
1 1 1 2890.23 543.58 42.88 o
3 1 1 64.85 43.14 54.58 o
5 1 1 4544.70 4828.76 116.15 o
7 1 1 30.82 -7.31 54.36 o
9 1 1 83.05 180.48 68.69 o
11 1 1 448.26 398.71 75.36 o
13 1 1 131.71 237.29 84.14 o
15 1 1 212.09 265.43 96.75 o
17 1 1 1603.11 1977.33 143.41 o
19 1 1 1388.74 1376.23 148.26 o
21 1 1 41.42 143.57 133.69 o
23 1 1 0.00 75.80 166.15 o
25 1 1 4.29 -111.57 179.98 o
-26 2 1 30.69 149.07 311.42 o
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-20 2 1 0.31 1.83 108.25 o
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-10 2 1 3321.36 3885.86 120.68 o
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0 2 1 54615.18 53966.32 964.06 o
2 2 1 6467.74 6110.73 124.91 o
4 2 1 16617.53 16609.61 325.04 o
6 2 1 690.52 624.90 66.64 o
8 2 1 267.70 267.77 79.59 o
10 2 1 10.24 37.35 70.89 o
12 2 1 377.84 514.15 92.48 o
14 2 1 1025.71 761.73 106.67 o
16 2 1 48.50 67.82 80.74 o
18 2 1 743.80 610.41 93.13 o
20 2 1 210.73 696.09 173.49 o
22 2 1 35.20 -67.33 170.28 o
24 2 1 245.74 1043.51 276.94 o
26 2 1 2.14 -250.41 328.39 o
-25 3 1 47.57 91.34 368.51 o
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-15 3 1 2481.03 2581.30 193.55 o
-13 3 1 134.34 160.58 97.98 o
-11 3 1 2626.01 2424.27 122.92 o
-9 3 1 6377.17 6647.73 169.51 o
-7 3 1 756.46 962.25 68.80 o
-5 3 1 1.42 96.59 43.37 o
-3 3 1 11296.54 11601.23 206.83 o
-1 3 1 1291.36 1172.13 46.73 o
1 3 1 361.90 212.28 51.43 o
3 3 1 1378.98 1300.63 69.06 o
5 3 1 748.06 749.75 61.58 o
7 3 1 135.08 87.77 59.10 o
9 3 1 1017.30 1143.02 90.44 o
11 3 1 5546.49 5487.54 162.51 o
13 3 1 5.74 -138.17 92.12 o
15 3 1 1066.21 872.37 124.74 o
17 3 1 19.58 284.87 164.20 o
19 3 1 203.70 270.02 166.07 o
21 3 1 682.75 1077.74 213.28 o
23 3 1 547.34 516.91 250.43 o
25 3 1 11.35 320.05 323.64 o
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-18 4 1 49.96 106.63 196.87 o
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-12 4 1 1668.11 1751.97 105.80 o
-10 4 1 1577.34 1637.80 91.29 o
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4 4 1 135.90 204.76 64.68 o
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10 4 1 1574.23 1499.48 101.89 o
12 4 1 1916.03 1889.94 150.72 o
14 4 1 20.87 -0.61 97.86 o
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18 4 1 56.57 160.01 242.25 o
20 4 1 762.46 1468.13 236.69 o
22 4 1 52.99 312.27 240.66 o
24 4 1 40.82 333.04 773.68 o
-21 5 1 0.42 -123.28 278.42 o
-19 5 1 30.95 119.65 211.44 o
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-15 5 1 1523.75 1611.46 140.85 o
-13 5 1 496.54 595.56 114.37 o
-11 5 1 147.84 128.84 87.21 o
-9 5 1 2885.30 2740.36 119.49 o
-7 5 1 1811.33 1737.25 79.00 o
-5 5 1 101.74 206.62 55.72 o
-3 5 1 49.28 37.88 47.43 o
-1 5 1 415.26 487.31 117.38 o
1 5 1 2161.17 1825.83 107.20 o
3 5 1 2608.87 2760.29 124.37 o
5 5 1 2181.76 2343.26 85.39 o
7 5 1 419.20 349.03 57.97 o
9 5 1 23.06 102.83 67.38 o
11 5 1 187.59 290.95 78.63 o
13 5 1 2.15 222.21 114.03 o
15 5 1 237.80 52.11 154.45 o
17 5 1 38.72 -37.19 177.01 o
19 5 1 613.81 782.46 232.28 o
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4 6 1 455.32 360.19 170.01 o
6 6 1 62.35 390.89 123.29 o
8 6 1 17.29 90.19 54.65 o
10 6 1 469.80 427.35 94.47 o
12 6 1 23.36 5.17 77.81 o
14 6 1 35.47 162.68 142.13 o
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20 6 1 454.45 476.30 321.85 o
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-3 7 1 1395.52 1350.63 261.73 o
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3 7 1 383.45 422.46 85.12 o
5 7 1 165.55 94.60 87.77 o
7 7 1 7.58 -113.42 92.28 o
9 7 1 367.87 325.51 145.50 o
11 7 1 66.21 46.50 133.65 o
13 7 1 241.20 30.42 198.96 o
15 7 1 334.34 271.27 168.21 o
17 7 1 375.22 574.87 279.81 o
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-12 8 1 57.31 505.34 282.45 o
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6 8 1 2.08 105.39 253.73 o
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10 8 1 16.68 -149.39 207.07 o
12 8 1 268.91 129.06 229.56 o
14 8 1 84.76 -64.81 607.81 o
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1 9 1 449.54 531.80 157.11 o
3 9 1 24.70 112.24 191.30 o
5 9 1 3.82 104.83 203.13 o
7 9 1 0.98 44.76 266.80 o
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10 0 2 98.49 150.42 91.64 o
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18 0 2 15619.38 14280.89 519.80 o
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22 0 2 571.75 429.74 319.82 o
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5 1 2 1776.50 1846.72 72.33 o
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9 1 2 1713.07 1716.55 81.36 o
11 1 2 217.93 155.08 68.52 o
13 1 2 27.70 92.66 65.83 o
15 1 2 262.55 -10.94 81.10 o
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19 1 2 3018.14 2916.17 174.90 o
21 1 2 0.10 -150.35 133.36 o
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4 2 2 9289.30 8962.52 193.62 o
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14 2 2 367.71 327.91 74.97 o
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20 2 2 1124.51 706.36 175.98 o
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24 2 2 63.96 340.98 178.42 o
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9 3 2 294.59 252.80 79.49 o
11 3 2 97.79 68.03 81.05 o
13 3 2 1491.78 1612.94 115.64 o
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6 4 2 508.77 565.64 63.71 o
8 4 2 2026.36 2173.04 106.50 o
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12 4 2 577.74 745.04 103.49 o
14 4 2 32.40 17.97 99.05 o
16 4 2 328.50 707.73 185.23 o
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20 4 2 1388.58 1693.76 257.87 o
22 4 2 108.04 352.65 201.20 o
24 4 2 2.90 81.82 256.96 o
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-21 5 2 56.40 151.91 268.42 o
-19 5 2 1.45 214.60 189.17 o
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-15 5 2 633.18 657.24 161.68 o
-13 5 2 144.58 158.28 119.44 o
-11 5 2 158.13 197.17 82.21 o
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-3 5 2 2325.85 2351.46 75.17 o
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3 5 2 1187.28 1169.63 101.70 o
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