#------------------------------------------------------------------------------
#$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $
#$Revision: 74188 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236579.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_2236579_Fobs
loop_
_publ_author_name
'Mague, Joel T.'
'Vumbaco, David J.'
'Kammer, Michael N.'
'Koplitz, Lynn V.'
_publ_section_title
;
 4-Cyanoanilinium iodide
;
_journal_coeditor_code           RK2373
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2623
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.9930
_cell_length_b                   4.9930
_cell_length_c                   16.4454
_exptl_crystal_F_000             232.00
_reflns_d_resolution_high        0.7311
_[local]_cod_data_source_file    rk2373Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' LK111_1m in P4/nmm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            120.31
_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+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, 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
0 2 0 14474.89 13539.76 150.67 o
2 2 0 5671.38 5947.09 68.91 o
1 3 0 7006.18 7196.16 69.74 o
3 3 0 4013.35 4041.29 64.00 o
0 4 0 6601.98 6574.63 94.59 o
2 4 0 3760.98 3792.88 47.88 o
4 4 0 2790.51 2716.87 47.82 o
1 5 0 2841.42 2791.92 38.16 o
3 5 0 1905.81 1846.17 25.77 o
0 6 0 1629.74 1574.83 35.67 o
2 6 0 963.83 933.58 15.21 o
0 1 1 26.79 31.03 0.48 o
1 1 1 3919.25 3899.22 42.08 o
0 2 1 3033.21 3067.02 26.18 o
1 2 1 1343.40 1327.23 8.47 o
2 2 1 2827.98 2832.42 34.14 o
0 3 1 252.74 251.58 3.17 o
1 3 1 2088.31 2136.48 14.40 o
2 3 1 809.15 819.23 6.27 o
3 3 1 1351.65 1342.79 15.58 o
0 4 1 1213.63 1200.74 12.78 o
1 4 1 203.65 197.20 2.08 o
2 4 1 1189.56 1183.52 10.26 o
3 4 1 145.71 143.62 1.84 o
4 4 1 558.64 554.54 8.18 o
0 5 1 109.42 113.61 2.72 o
1 5 1 867.10 858.50 8.47 o
2 5 1 283.63 280.39 3.40 o
3 5 1 602.10 600.24 6.45 o
4 5 1 52.22 53.82 1.21 o
0 6 1 569.80 568.94 13.64 o
1 6 1 242.02 246.19 3.86 o
2 6 1 556.40 562.18 7.34 o
3 6 1 177.21 180.91 6.60 o
0 0 2 546.96 566.74 21.97 o
0 1 2 6733.29 6691.24 79.15 o
1 1 2 2538.38 2651.81 22.37 o
0 2 2 1714.42 1779.07 15.67 o
1 2 2 3129.22 3216.39 18.79 o
2 2 2 2229.04 2408.73 20.98 o
0 3 2 3397.58 3503.57 33.14 o
1 3 2 1077.42 1118.92 7.41 o
2 3 2 2006.03 1987.94 14.73 o
3 3 2 644.82 653.57 7.79 o
0 4 2 299.13 292.48 4.15 o
1 4 2 2127.67 2131.67 17.51 o
2 4 2 523.29 526.83 4.82 o
3 4 2 1393.29 1351.71 12.20 o
4 4 2 131.10 126.07 2.76 o
0 5 2 1447.34 1434.66 20.75 o
1 5 2 354.01 346.48 4.07 o
2 5 2 945.02 917.25 9.35 o
3 5 2 249.66 245.92 3.24 o
4 5 2 711.13 709.32 8.21 o
0 6 2 257.10 252.96 5.19 o
1 6 2 622.96 614.16 8.96 o
2 6 2 356.67 352.96 5.00 o
3 6 2 445.56 471.37 10.14 o
0 0 3 219.16 196.14 5.32 o
0 1 3 8114.93 8062.99 95.32 o
1 1 3 894.69 925.34 8.75 o
0 2 3 577.83 614.12 6.20 o
1 2 3 4219.40 4300.08 25.75 o
2 2 3 761.31 835.79 9.25 o
0 3 3 4112.50 4240.37 41.15 o
1 3 3 275.79 293.38 2.37 o
2 3 3 2566.98 2522.35 18.36 o
3 3 3 150.72 159.05 2.62 o
0 4 3 34.45 33.58 1.01 o
1 4 3 2553.32 2541.98 20.21 o
2 4 3 113.76 119.06 1.50 o
3 4 3 1643.24 1585.07 14.21 o
4 4 3 13.07 12.09 0.87 o
0 5 3 1684.87 1687.45 22.50 o
1 5 3 73.57 73.69 1.41 o
2 5 3 1145.87 1122.81 10.74 o
3 5 3 53.11 48.72 1.18 o
4 5 3 814.36 806.87 9.45 o
0 6 3 58.72 56.92 2.14 o
1 6 3 761.99 747.72 8.73 o
2 6 3 104.37 100.60 2.05 o
3 6 3 540.39 541.02 13.49 o
0 0 4 3196.40 3238.76 64.57 o
0 1 4 4233.38 4306.79 47.61 o
1 1 4 2769.29 2759.46 25.44 o
0 2 4 2242.68 2302.98 27.33 o
1 2 4 4157.96 4363.75 25.21 o
2 2 4 1809.22 1880.37 19.81 o
0 3 4 2406.43 2530.02 24.09 o
1 3 4 1360.25 1380.85 10.91 o
2 3 4 2424.65 2491.73 18.11 o
3 3 4 858.00 878.93 11.13 o
0 4 4 825.20 812.32 10.11 o
1 4 4 1455.30 1462.39 12.20 o
2 4 4 757.06 769.03 6.96 o
3 4 4 1001.08 998.44 9.57 o
4 4 4 370.30 369.71 7.26 o
0 5 4 987.02 978.36 13.55 o
1 5 4 554.87 561.96 5.95 o
2 5 4 1027.14 1009.55 10.28 o
3 5 4 385.86 390.84 4.89 o
4 5 4 487.33 486.74 6.23 o
0 6 4 360.19 356.35 7.92 o
1 6 4 752.43 750.33 8.76 o
2 6 4 339.09 351.21 4.90 o
3 6 4 553.54 563.66 28.84 o
0 0 5 8449.46 8105.36 207.40 o
0 1 5 1574.24 1582.72 14.49 o
1 1 5 6174.95 6143.82 53.46 o
0 2 5 4522.33 4493.04 40.36 o
1 2 5 984.96 1015.43 6.22 o
2 2 5 2916.78 2899.91 25.56 o
0 3 5 680.70 681.71 7.44 o
1 3 5 2997.79 2918.55 21.56 o
2 3 5 513.21 518.43 4.15 o
3 3 5 1826.99 1780.11 21.57 o
0 4 5 2312.08 2270.79 25.57 o
1 4 5 386.65 393.15 3.84 o
2 4 5 1672.33 1650.16 15.43 o
3 4 5 244.91 244.90 3.05 o
4 4 5 1036.54 1005.38 15.68 o
0 5 5 244.96 243.94 4.15 o
1 5 5 1228.53 1211.59 11.72 o
2 5 5 202.03 201.66 2.84 o
3 5 5 832.79 826.91 9.42 o
4 5 5 112.98 114.75 3.08 o
0 6 5 751.29 724.35 12.17 o
1 6 5 137.34 140.22 2.34 o
2 6 5 566.95 548.40 6.75 o
0 0 6 7131.25 7043.47 118.69 o
0 1 6 447.36 488.96 4.65 o
1 1 6 5470.57 5456.95 43.37 o
0 2 6 4693.03 4797.41 40.55 o
1 2 6 295.57 312.69 2.22 o
2 2 6 3477.32 3469.16 32.21 o
0 3 6 269.90 269.01 3.17 o
1 3 6 3045.74 3062.27 22.64 o
2 3 6 188.31 183.28 1.85 o
3 3 6 1957.37 1950.03 21.64 o
0 4 6 2186.47 2146.94 25.92 o
1 4 6 140.52 135.17 1.66 o
2 4 6 1768.81 1723.81 15.46 o
3 4 6 97.47 92.39 1.56 o
4 4 6 1006.68 1001.12 15.70 o
0 5 6 111.81 111.07 2.51 o
1 5 6 1328.51 1327.37 12.95 o
2 5 6 86.79 85.94 1.73 o
3 5 6 926.46 905.56 11.06 o
4 5 6 53.33 50.61 2.06 o
0 6 6 849.69 846.20 14.71 o
1 6 6 55.57 61.50 1.54 o
2 6 6 717.21 750.37 13.28 o
0 0 7 4996.56 5157.22 97.63 o
0 1 7 1215.22 1179.45 10.49 o
1 1 7 2874.77 2921.10 23.49 o
0 2 7 2780.23 2851.74 25.83 o
1 2 7 1317.77 1294.70 8.80 o
2 2 7 1754.84 1804.38 17.07 o
0 3 7 949.08 974.68 9.96 o
1 3 7 1744.58 1756.80 12.45 o
2 3 7 896.58 877.21 7.17 o
3 3 7 1149.11 1128.22 14.11 o
0 4 7 1506.06 1435.90 18.42 o
1 4 7 663.46 681.52 6.11 o
2 4 7 1066.86 1041.49 9.86 o
3 4 7 454.74 446.75 4.91 o
4 4 7 707.79 693.95 12.21 o
0 5 7 430.48 448.61 7.44 o
1 5 7 831.48 816.39 8.86 o
2 5 7 403.95 409.12 5.33 o
3 5 7 584.66 574.65 7.54 o
4 5 7 223.12 234.72 14.63 o
0 6 7 519.84 524.79 9.89 o
1 6 7 301.31 307.43 4.43 o
2 6 7 386.50 396.96 9.77 o
0 0 8 7.32 12.23 0.75 o
0 1 8 3687.69 3606.92 31.20 o
1 1 8 106.06 95.40 1.19 o
0 2 8 74.46 69.65 1.37 o
1 2 8 3623.93 3581.28 24.39 o
2 2 8 200.46 194.37 2.77 o
0 3 8 2340.35 2319.60 23.75 o
1 3 8 88.35 89.97 1.13 o
2 3 8 2237.53 2170.70 18.98 o
3 3 8 62.74 64.89 1.60 o
0 4 8 13.15 19.13 0.89 o
1 4 8 1498.29 1502.45 13.25 o
2 4 8 47.63 53.59 1.10 o
3 4 8 1001.10 1000.85 10.46 o
4 4 8 7.01 9.04 0.85 o
0 5 8 952.73 991.02 14.06 o
1 5 8 29.79 32.93 1.00 o
2 5 8 938.50 957.86 10.88 o
3 5 8 22.84 25.13 0.97 o
0 6 8 25.87 29.46 2.25 o
1 6 8 692.83 713.98 8.70 o
0 0 9 1441.96 1512.41 29.80 o
0 1 9 5487.39 5415.00 47.59 o
1 1 9 730.06 725.48 7.83 o
0 2 9 613.32 619.54 6.44 o
1 2 9 2946.57 2959.26 20.68 o
2 2 9 283.07 287.94 3.38 o
0 3 9 3156.04 3198.02 32.38 o
1 3 9 363.36 362.22 3.37 o
2 3 9 1852.31 1830.63 16.06 o
3 3 9 223.12 223.77 3.85 o
0 4 9 373.25 363.75 5.61 o
1 4 9 2081.41 2055.22 17.84 o
2 4 9 215.04 217.22 2.78 o
3 4 9 1386.14 1359.51 14.99 o
4 4 9 172.72 172.14 3.90 o
0 5 9 1468.37 1455.45 19.96 o
1 5 9 168.76 169.17 2.55 o
2 5 9 928.49 924.94 10.94 o
3 5 9 114.71 112.56 2.18 o
0 6 9 97.76 100.68 3.31 o
1 6 9 613.70 631.76 14.92 o
0 0 10 1112.69 1073.40 19.18 o
0 1 10 2233.59 2197.05 20.31 o
1 1 10 2041.17 2003.67 22.13 o
0 2 10 1796.66 1728.51 16.66 o
1 2 10 1517.07 1492.74 11.12 o
2 2 10 2317.78 2245.66 23.98 o
0 3 10 1267.91 1257.70 14.18 o
1 3 10 1314.52 1280.22 11.01 o
2 3 10 926.62 913.41 8.23 o
3 3 10 927.86 953.03 13.01 o
0 4 10 503.36 500.32 7.03 o
1 4 10 817.07 812.99 7.96 o
2 4 10 772.18 769.67 7.99 o
3 4 10 547.51 551.24 6.10 o
4 4 10 254.66 264.42 6.44 o
0 5 10 553.38 549.91 10.27 o
1 5 10 559.04 560.06 6.22 o
2 5 10 426.82 430.17 5.63 o
3 5 10 422.70 439.08 6.81 o
0 6 10 429.66 439.87 10.84 o
0 0 11 4186.82 4114.76 71.83 o
0 1 11 200.01 191.81 3.31 o
1 1 11 3394.61 3277.73 32.21 o
0 2 11 2966.35 2962.75 28.93 o
1 2 11 567.23 554.71 4.44 o
2 2 11 2182.44 2117.23 23.60 o
0 3 11 131.79 128.96 2.24 o
1 3 11 2101.33 2044.17 16.25 o
2 3 11 380.26 382.84 3.82 o
3 3 11 1393.57 1376.66 20.23 o
0 4 11 1665.85 1651.38 20.40 o
1 4 11 67.30 72.83 1.45 o
2 4 11 1285.51 1271.96 12.28 o
3 4 11 59.66 62.16 1.36 o
4 4 11 814.61 806.95 15.28 o
0 5 11 47.33 49.39 1.60 o
1 5 11 988.73 985.14 10.33 o
2 5 11 155.49 160.84 2.88 o
3 5 11 701.29 718.27 14.12 o
0 0 12 2225.29 2208.79 43.66 o
0 1 12 513.64 501.37 5.48 o
1 1 12 1226.29 1200.22 12.66 o
0 2 12 1025.27 1019.97 10.62 o
1 2 12 674.95 665.17 5.51 o
2 2 12 404.62 406.86 5.47 o
0 3 12 379.07 378.07 5.16 o
1 3 12 790.49 764.71 6.67 o
2 3 12 469.54 462.04 4.69 o
3 3 12 513.00 502.26 8.95 o
0 4 12 1047.20 1029.65 13.40 o
1 4 12 238.22 240.86 3.32 o
2 4 12 520.97 515.49 5.65 o
3 4 12 176.60 178.87 2.58 o
4 4 12 529.74 546.24 29.68 o
0 5 12 168.15 177.99 3.60 o
1 5 12 421.18 434.88 5.39 o
2 5 12 214.25 215.86 3.84 o
0 0 13 914.21 934.24 19.18 o
0 1 13 1770.12 1717.61 17.79 o
1 1 13 1246.12 1208.88 12.63 o
0 2 13 1207.50 1178.87 13.05 o
1 2 13 2050.46 2003.23 15.10 o
2 2 13 1422.31 1403.22 17.93 o
0 3 13 1225.89 1197.81 14.11 o
1 3 13 876.53 862.77 7.75 o
2 3 13 1407.16 1397.99 12.09 o
3 3 13 626.32 638.13 10.87 o
0 4 13 405.25 405.87 6.07 o
1 4 13 777.22 769.21 8.31 o
2 4 13 534.34 544.41 5.97 o
3 4 13 568.83 582.46 7.16 o
0 5 13 555.11 561.26 8.52 o
1 5 13 401.04 410.57 5.51 o
2 5 13 657.19 700.67 14.80 o
0 0 14 39.56 33.31 1.51 o
0 1 14 3174.83 2985.08 29.34 o
1 1 14 3.55 5.07 0.55 o
0 2 14 0.59 2.34 0.60 o
1 2 14 1859.85 1785.01 13.76 o
2 2 14 10.74 13.85 0.93 o
0 3 14 2000.26 1962.98 23.50 o
1 3 14 0.27 1.07 0.30 o
2 3 14 1203.89 1199.94 11.00 o
3 3 14 0.02 0.27 0.43 o
0 4 14 12.48 13.22 0.85 o
1 4 14 1437.96 1435.82 14.18 o
2 4 14 0.22 0.98 0.35 o
3 4 14 984.18 1010.50 11.44 o
0 5 14 996.04 1039.72 15.46 o
1 5 14 0.26 1.04 0.49 o
0 0 15 72.49 91.58 4.23 o
0 1 15 1685.77 1642.22 17.11 o
1 1 15 179.21 183.69 2.79 o
0 2 15 188.57 187.79 3.10 o
1 2 15 1268.96 1223.53 10.26 o
2 2 15 322.44 316.20 5.22 o
0 3 15 1106.74 1079.70 13.70 o
1 3 15 134.30 132.84 1.87 o
2 3 15 858.34 853.89 8.72 o
3 3 15 103.08 108.15 2.77 o
0 4 15 29.67 25.35 1.11 o
1 4 15 777.52 785.59 8.30 o
2 4 15 84.58 80.27 1.73 o
3 4 15 553.52 601.92 12.99 o
0 5 15 553.84 581.03 16.00 o
0 0 16 1575.97 1555.74 40.12 o
0 1 16 361.02 376.78 4.67 o
1 1 16 1394.65 1378.42 14.95 o
0 2 16 1260.16 1221.80 14.23 o
1 2 16 427.53 427.48 4.18 o
2 2 16 1020.81 1002.35 13.63 o
0 3 16 236.82 233.77 4.18 o
1 3 16 955.87 957.36 8.87 o
2 3 16 292.05 295.05 3.84 o
3 3 16 679.45 702.08 11.34 o
0 4 16 755.85 782.80 11.45 o
1 4 16 153.53 150.29 2.35 o
2 4 16 627.86 658.37 11.63 o
0 0 17 1613.97 1600.90 41.39 o
0 1 17 9.82 9.69 0.57 o
1 1 17 1370.21 1357.39 15.20 o
0 2 17 1248.69 1228.25 14.33 o
1 2 17 12.31 12.78 0.65 o
2 2 17 969.07 954.90 13.17 o
0 3 17 6.34 6.22 0.67 o
1 3 17 973.37 964.31 9.19 o
2 3 17 7.48 7.72 0.57 o
3 3 17 707.66 694.06 19.88 o
0 4 17 819.74 854.93 12.48 o
1 4 17 3.72 3.47 0.54 o
2 4 17 650.09 664.88 38.22 o
0 0 18 949.26 971.93 23.29 o
0 1 18 333.22 333.57 4.76 o
1 1 18 858.31 868.87 10.25 o
0 2 18 776.17 775.95 9.82 o
1 2 18 261.42 254.91 2.85 o
2 2 18 634.79 622.80 9.26 o
0 3 18 225.47 228.87 4.93 o
1 3 18 593.95 603.24 6.40 o
2 3 18 178.03 182.90 2.85 o
0 4 18 477.06 490.16 21.00 o
0 0 19 194.36 205.39 6.47 o
0 1 19 1294.95 1286.04 14.75 o
1 1 19 148.52 148.62 2.67 o
0 2 19 130.07 134.26 2.55 o
1 2 19 1221.32 1228.12 11.11 o
2 2 19 84.11 84.00 2.29 o
0 3 19 938.51 933.90 12.69 o
1 3 19 99.67 104.39 2.76 o
2 3 19 894.91 870.83 33.53 o
0 0 20 10.97 13.68 1.68 o
0 1 20 902.86 933.39 11.37 o
1 1 20 0.20 0.91 0.41 o
0 2 20 0.99 1.09 0.42 o
1 2 20 824.50 865.96 8.47 o
2 2 20 19.60 23.86 2.32 o
0 3 20 656.63 694.42 33.60 o
0 0 21 312.60 318.84 9.11 o
0 1 21 605.50 630.23 8.66 o
1 1 21 290.72 287.51 4.53 o
0 2 21 269.14 273.74 7.81 o
1 2 21 311.06 322.61 9.19 o
0 0 22 366.31 395.79 23.80 o
0 1 22 26.14 30.37 3.80 o
1 1 22 546.90 574.86 38.22 o