#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012383.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_2012383_Fobs loop_ _publ_author_name 'Chebbi, Hammouda' 'Driss, Ahmed' _publ_section_title ; 4-Ammonio-2,2,6,6-t\'etram\'ethylpip\'eridinium chromate dihydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1369 _journal_page_last 1370 _journal_volume 57 _journal_year 2001 _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 101.730 _cell_angle_gamma 90.000 _cell_length_a 13.5660 _cell_length_b 9.6170 _cell_length_c 22.0250 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7833 _[local]_cod_data_source_file ln1120Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pub2 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.13 _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 2 0 0 109322.05 109411.90 239.79 o 4 0 0 4822.10 6596.19 86.34 o 6 0 0 11792.19 11676.63 141.20 o 8 0 0 7840.60 8279.74 138.55 o 10 0 0 6281.88 6214.36 139.81 o 12 0 0 9.10 3.48 27.57 o 14 0 0 151.46 78.26 47.62 o 16 0 0 828.00 914.32 83.41 o 1 1 0 3728.03 4511.60 46.23 o 3 1 0 5476.75 6557.34 77.70 o 5 1 0 19400.20 19838.42 168.77 o 7 1 0 6021.50 6259.48 115.16 o 9 1 0 353.15 424.86 35.09 o 11 1 0 9063.81 8886.59 176.71 o 13 1 0 2639.67 2637.84 112.79 o 15 1 0 44.44 -9.61 42.05 o 0 2 0 124702.52 117117.66 293.68 o 2 2 0 39240.38 40289.83 192.86 o 4 2 0 4570.19 5411.72 85.50 o 6 2 0 1526.53 1700.26 59.18 o 8 2 0 7984.13 7859.76 139.95 o 10 2 0 770.67 838.43 60.57 o 12 2 0 188.24 170.03 29.24 o 14 2 0 326.27 363.03 34.53 o 16 2 0 582.09 694.86 65.87 o 1 3 0 314.45 276.83 22.98 o 3 3 0 25815.36 24461.85 183.81 o 5 3 0 4389.50 4432.64 90.23 o 7 3 0 2727.80 2870.25 87.73 o 9 3 0 4843.33 4920.86 124.63 o 11 3 0 1007.29 1007.06 71.16 o 13 3 0 437.22 398.82 42.05 o 15 3 0 32.77 15.32 49.43 o 0 4 0 6345.16 6250.43 97.06 o 2 4 0 115.63 148.02 14.62 o 4 4 0 17.50 19.77 18.52 o 6 4 0 1304.55 1389.59 62.11 o 8 4 0 839.28 817.13 52.64 o 10 4 0 558.24 635.12 60.44 o 12 4 0 193.94 244.94 26.04 o 14 4 0 15.95 57.23 36.90 o 16 4 0 73.65 118.92 54.59 o 1 5 0 3917.83 3745.44 88.42 o 3 5 0 300.95 281.29 24.51 o 5 5 0 8509.76 8646.67 148.72 o 7 5 0 3561.41 3784.85 109.87 o 9 5 0 16.36 3.34 30.77 o 11 5 0 229.03 233.39 33.00 o 13 5 0 109.24 85.50 22.42 o 15 5 0 131.69 114.60 55.98 o 0 6 0 314.53 226.42 22.56 o 2 6 0 534.83 539.32 44.98 o 4 6 0 457.68 503.53 44.28 o 6 6 0 1186.47 1314.95 72.55 o 8 6 0 86.87 88.56 37.04 o 10 6 0 250.98 218.21 23.81 o 12 6 0 32.07 -9.19 52.08 o 14 6 0 358.32 353.98 34.67 o 1 7 0 508.22 463.15 46.09 o 3 7 0 1222.03 1306.87 67.68 o 5 7 0 4.40 0.00 31.33 o 7 7 0 4218.79 4070.73 125.33 o 9 7 0 449.33 410.37 38.85 o 11 7 0 88.59 32.17 42.33 o 13 7 0 18.42 31.89 41.08 o 0 8 0 607.28 676.90 52.78 o 2 8 0 162.34 227.12 23.39 o 4 8 0 1345.01 1179.32 76.31 o 6 8 0 13.70 45.40 32.17 o 8 8 0 8.09 12.67 38.02 o 10 8 0 503.14 557.28 55.98 o 12 8 0 70.97 101.10 45.54 o 1 9 0 815.50 791.36 64.06 o 3 9 0 2123.76 2189.17 98.73 o 5 9 0 656.74 674.39 57.51 o 7 9 0 19.09 70.32 35.23 o 9 9 0 265.65 116.97 54.73 o 11 9 0 323.90 318.75 33.56 o 0 10 0 170.61 112.38 20.75 o 2 10 0 446.02 467.74 45.81 o 4 10 0 193.81 224.06 26.74 o 6 10 0 424.35 471.09 42.05 o 8 10 0 930.26 877.28 68.79 o 1 11 0 66.17 91.49 37.60 o 3 11 0 635.20 713.94 65.45 o 5 11 0 661.13 686.09 66.84 o 7 11 0 380.49 460.64 33.14 o 0 12 0 287.47 249.68 36.07 o 2 12 0 111.31 104.58 50.69 o -17 1 1 82.57 0.00 54.17 o -15 1 1 6.73 -44.70 44.70 o -13 1 1 15.98 62.66 34.12 o -11 1 1 208.71 192.45 23.25 o -9 1 1 783.88 934.10 58.21 o -7 1 1 23.15 36.62 24.51 o -5 1 1 6404.09 6963.81 100.82 o -3 1 1 3507.27 4007.37 60.99 o -1 1 1 4289.47 4608.94 46.79 o 1 1 1 1303.70 1395.44 28.69 o 3 1 1 8.77 26.46 16.57 o 5 1 1 391.57 490.86 33.56 o 7 1 1 1340.47 1276.79 56.54 o 9 1 1 1563.54 1630.91 74.08 o 11 1 1 17.05 22.70 35.79 o 13 1 1 297.03 225.31 24.23 o 15 1 1 201.18 131.73 62.66 o -16 2 1 279.79 336.99 33.70 o -14 2 1 82.29 65.03 22.56 o -12 2 1 96.23 97.62 40.10 o -10 2 1 92.13 87.17 32.58 o -8 2 1 4581.58 4925.32 112.38 o -6 2 1 23594.00 25818.85 217.37 o -4 2 1 24393.05 26822.15 186.04 o -2 2 1 215.29 233.39 18.80 o 0 2 1 7080.82 6358.43 49.97 o 2 2 1 56533.19 61765.71 242.99 o 4 2 1 32674.11 35040.62 217.23 o 6 2 1 964.43 1109.83 48.04 o 8 2 1 5451.30 5579.66 120.03 o 10 2 1 3792.36 4045.67 116.55 o 12 2 1 1963.34 1846.75 89.96 o 14 2 1 38.00 76.87 38.02 o 16 2 1 4.31 49.71 47.76 o -15 3 1 53.73 60.85 48.18 o -13 3 1 23.13 54.86 36.07 o -11 3 1 204.35 161.25 20.89 o -9 3 1 1751.25 1835.61 79.37 o -7 3 1 2692.55 2641.18 83.13 o -5 3 1 4093.60 3694.06 82.16 o -3 3 1 10325.44 10673.47 121.71 o -1 3 1 9086.38 7970.04 95.94 o 1 3 1 1784.85 1873.21 48.60 o 3 3 1 867.29 1121.25 42.75 o 5 3 1 565.14 410.93 32.17 o 7 3 1 7425.48 7802.38 138.14 o 9 3 1 1236.86 1283.76 67.68 o 11 3 1 1103.22 1131.56 75.33 o 13 3 1 1187.42 1191.43 85.92 o 15 3 1 636.13 553.94 56.81 o -16 4 1 281.71 316.24 35.09 o -14 4 1 958.05 916.69 80.49 o -12 4 1 241.46 213.75 23.12 o -10 4 1 9.12 -32.86 32.86 o -8 4 1 103.56 82.72 34.67 o -6 4 1 13295.14 13849.51 178.24 o -4 4 1 29648.01 30257.76 237.56 o -2 4 1 771.59 775.63 37.60 o 0 4 1 1808.73 1274.12 33.03 o 2 4 1 1138.73 915.86 42.33 o 4 4 1 6419.39 6399.43 111.82 o 6 4 1 10.10 51.24 24.37 o 8 4 1 3540.44 3673.45 105.97 o 10 4 1 3103.04 2806.47 105.00 o 12 4 1 1561.04 1557.39 89.68 o 14 4 1 27.12 53.19 22.42 o -15 5 1 142.49 59.46 50.97 o -13 5 1 50.97 57.23 23.39 o -11 5 1 325.05 447.69 48.32 o -9 5 1 1139.89 1110.39 72.55 o -7 5 1 1290.41 1259.25 66.56 o -5 5 1 938.01 715.19 48.04 o -3 5 1 8422.24 7989.68 133.40 o -1 5 1 6007.49 5466.31 105.83 o 1 5 1 2823.23 2647.58 75.47 o 3 5 1 3.70 10.44 21.44 o 5 5 1 13206.70 13468.79 185.20 o 7 5 1 9696.62 10263.23 177.68 o 9 5 1 100.77 30.50 34.67 o 11 5 1 2263.34 2270.21 106.39 o 13 5 1 766.08 907.64 78.82 o 15 5 1 369.28 452.43 46.51 o -14 6 1 867.12 714.78 74.08 o -12 6 1 34.55 63.36 35.65 o -10 6 1 28.76 78.12 30.50 o -8 6 1 352.34 310.25 39.55 o -6 6 1 2550.20 2484.80 95.94 o -4 6 1 4413.98 4042.46 109.73 o -2 6 1 190.86 162.92 14.06 o 0 6 1 1833.92 1621.10 48.49 o 2 6 1 4810.54 4079.23 105.55 o 4 6 1 2399.13 2044.35 80.49 o 6 6 1 808.07 658.52 54.86 o 8 6 1 180.62 170.72 25.90 o 10 6 1 1152.31 1233.07 79.51 o 12 6 1 1702.10 1541.93 99.70 o 14 6 1 115.23 138.42 29.66 o -13 7 1 194.51 163.20 57.93 o -11 7 1 1313.33 1298.66 93.02 o -9 7 1 1389.29 1439.58 87.59 o -7 7 1 0.80 51.94 32.31 o -5 7 1 2943.20 2588.82 96.78 o -3 7 1 6594.53 6426.30 139.95 o -1 7 1 4170.17 4120.03 112.10 o 1 7 1 2794.14 2685.88 92.32 o 3 7 1 1058.00 1195.89 65.87 o 5 7 1 11862.57 11078.41 193.42 o 7 7 1 4325.03 4159.57 130.20 o 9 7 1 209.28 310.95 31.05 o 11 7 1 1.62 4.60 44.28 o 13 7 1 543.67 527.62 55.42 o -12 8 1 54.34 121.57 49.85 o -10 8 1 1.06 -4.60 35.65 o -8 8 1 457.46 389.35 32.03 o -6 8 1 612.27 573.02 56.40 o -4 8 1 94.30 31.19 40.24 o -2 8 1 722.98 781.90 55.42 o 0 8 1 1597.07 1674.70 68.93 o 2 8 1 8554.42 8805.97 177.96 o 4 8 1 2014.24 2189.03 93.44 o 6 8 1 9.84 68.79 33.70 o 8 8 1 45.33 -25.62 45.54 o 10 8 1 507.25 661.58 56.95 o 12 8 1 602.30 499.77 59.04 o -11 9 1 880.83 933.40 92.74 o -9 9 1 696.01 752.24 66.98 o -7 9 1 96.65 121.43 21.86 o -5 9 1 331.95 385.87 41.22 o -3 9 1 255.53 319.58 34.40 o -1 9 1 248.50 331.42 32.03 o 1 9 1 500.59 501.44 49.29 o 3 9 1 1.59 -26.60 38.29 o 5 9 1 1755.21 1691.90 91.35 o 7 9 1 827.11 770.48 68.65 o 9 9 1 779.33 762.68 64.19 o 11 9 1 179.63 148.72 58.07 o -8 10 1 1.00 -45.26 45.26 o -6 10 1 76.76 127.55 46.93 o -4 10 1 308.42 349.94 39.97 o -2 10 1 98.50 97.89 38.85 o 0 10 1 686.24 733.80 46.97 o 2 10 1 1822.57 1909.97 97.89 o 4 10 1 504.19 525.26 36.90 o 6 10 1 0.28 19.08 36.34 o 8 10 1 95.83 31.19 45.81 o -7 11 1 144.83 66.01 58.76 o -5 11 1 82.31 118.50 43.45 o -3 11 1 0.63 -42.05 42.05 o -1 11 1 24.57 72.27 32.31 o 1 11 1 38.19 55.42 21.03 o 3 11 1 164.95 161.95 24.51 o 5 11 1 0.49 46.79 41.22 o 7 11 1 470.09 522.47 41.36 o -2 12 1 123.67 5.57 50.69 o 0 12 1 95.38 95.47 33.07 o 2 12 1 27.53 5.57 40.94 o -16 0 2 203.00 173.09 27.01 o -14 0 2 806.26 852.77 71.85 o -12 0 2 129.00 165.57 18.94 o -10 0 2 4.41 74.36 28.27 o -8 0 2 37.65 28.27 23.39 o -6 0 2 37780.83 35561.70 242.30 o -4 0 2 7823.73 7147.90 89.12 o -2 0 2 48956.27 49093.15 165.85 o 2 0 2 19832.19 22834.42 124.63 o 4 0 2 34817.94 36886.95 211.66 o 6 0 2 4017.74 3977.57 86.75 o 8 0 2 955.06 914.18 51.24 o 10 0 2 6135.21 6214.50 141.20 o 12 0 2 1497.99 1246.86 78.96 o 14 0 2 2318.39 2462.80 109.45 o 16 0 2 107.92 107.92 53.47 o -17 1 2 172.63 208.74 31.61 o -15 1 2 104.84 75.61 44.28 o -13 1 2 1282.07 1273.73 77.15 o -11 1 2 282.14 267.78 30.64 o -9 1 2 9159.92 10085.96 163.06 o -7 1 2 6917.94 7167.26 121.98 o -5 1 2 239.89 329.61 27.85 o -3 1 2 23.94 41.64 7.52 o -1 1 2 647.09 1090.34 25.62 o 1 1 2 2081.66 2828.47 42.61 o 3 1 2 42383.52 45106.39 213.47 o 5 1 2 705.68 591.12 35.37 o 7 1 2 13804.13 14321.15 177.13 o 9 1 2 9428.86 10015.78 168.35 o 11 1 2 2008.63 2162.43 92.74 o 13 1 2 132.75 85.78 44.14 o 15 1 2 822.59 847.07 80.07 o -16 2 2 7.35 -32.17 49.02 o -14 2 2 761.17 973.92 76.59 o -12 2 2 312.23 324.32 22.98 o -10 2 2 649.46 588.20 55.14 o -8 2 2 790.69 812.81 48.60 o -6 2 2 1324.53 2053.12 64.19 o -4 2 2 2875.03 2069.69 54.73 o -2 2 2 18884.96 18658.55 133.12 o 0 2 2 6744.73 6542.79 52.43 o 2 2 2 22263.56 24340.00 157.91 o 4 2 2 289.93 613.82 34.53 o 6 2 2 2211.45 1722.68 60.99 o 8 2 2 454.82 470.25 44.42 o 10 2 2 1419.14 1433.87 76.73 o 12 2 2 1958.55 1701.79 89.68 o 14 2 2 486.75 517.74 47.35 o 16 2 2 133.15 132.71 30.91 o -15 3 2 147.94 182.42 25.48 o -13 3 2 139.29 147.47 22.70 o -11 3 2 4.87 -27.43 32.17 o -9 3 2 6833.54 7086.08 147.47 o -7 3 2 536.71 456.19 41.64 o -5 3 2 1.75 63.78 22.98 o -3 3 2 4093.92 3718.84 73.25 o -1 3 2 1112.27 758.50 34.67 o 1 3 2 618.93 393.38 28.83 o 3 3 2 9178.66 10144.31 122.12 o 5 3 2 4680.98 5142.96 99.70 o 7 3 2 3209.95 2965.08 89.12 o 9 3 2 2695.99 2930.26 101.93 o 11 3 2 99.96 86.61 40.52 o 13 3 2 586.91 470.39 49.57 o 15 3 2 145.04 165.01 29.24 o -16 4 2 56.26 144.68 51.66 o -14 4 2 120.06 107.92 22.84 o -12 4 2 424.19 367.34 33.70 o -10 4 2 22.14 48.46 26.88 o -8 4 2 44.73 42.47 28.83 o -6 4 2 5202.53 6172.59 119.62 o -4 4 2 1133.78 1530.51 56.40 o -2 4 2 5613.61 5318.84 94.55 o 0 4 2 636.15 686.83 81.18 o 2 4 2 1074.52 903.60 43.03 o 4 4 2 233.56 388.09 35.23 o 6 4 2 5.40 -4.60 24.09 o 8 4 2 53.14 30.64 31.89 o 10 4 2 12.89 -3.34 32.03 o 12 4 2 249.61 233.52 38.02 o 14 4 2 120.10 93.02 49.71 o -15 5 2 3.29 -32.17 45.54 o -13 5 2 177.63 175.18 24.93 o -11 5 2 262.92 289.78 33.84 o -9 5 2 62.14 75.75 33.14 o -7 5 2 282.12 297.44 30.91 o -5 5 2 9039.88 9277.89 153.87 o -3 5 2 1152.76 1223.60 53.89 o -1 5 2 4508.08 4063.91 92.46 o 1 5 2 1586.21 1863.88 65.03 o 3 5 2 329.35 383.08 38.15 o 5 5 2 1.23 29.38 23.95 o 7 5 2 39.10 8.63 32.03 o 9 5 2 1482.33 1484.28 82.16 o 11 5 2 137.04 157.08 22.14 o 13 5 2 9.44 9.47 39.13 o 15 5 2 237.53 234.78 30.08 o -14 6 2 65.59 -47.35 49.02 o -12 6 2 102.86 99.01 40.66 o -10 6 2 587.68 678.71 60.71 o -8 6 2 44.57 73.52 33.84 o -6 6 2 253.76 236.45 31.75 o -4 6 2 361.23 472.20 47.07 o -2 6 2 70.66 39.55 30.08 o 0 6 2 4006.79 3752.15 222.52 o 2 6 2 64.14 -17.55 27.43 o 4 6 2 566.05 424.16 38.99 o 6 6 2 26.08 44.00 33.84 o 8 6 2 21.49 32.72 32.72 o 10 6 2 287.44 320.00 25.90 o 12 6 2 107.78 65.45 57.65 o 14 6 2 6.14 38.29 46.65 o -13 7 2 55.66 -15.74 48.88 o -11 7 2 220.87 182.42 26.18 o -9 7 2 115.61 132.71 19.22 o -7 7 2 472.07 520.66 43.31 o -5 7 2 762.60 638.33 55.70 o -3 7 2 146.43 150.81 17.41 o -1 7 2 1933.81 1721.15 75.20 o 1 7 2 809.79 871.71 54.59 o 3 7 2 365.57 354.95 28.96 o 5 7 2 1291.76 1358.12 73.39 o 7 7 2 579.66 466.35 39.97 o 9 7 2 349.18 334.34 35.79 o 11 7 2 2.78 0.00 36.34 o 13 7 2 0.15 5.43 46.37 o -12 8 2 552.31 468.72 46.37 o -10 8 2 141.19 87.87 45.54 o -8 8 2 1.12 -16.71 40.10 o -6 8 2 1441.87 1389.03 80.63 o -4 8 2 690.59 778.55 60.85 o -2 8 2 1129.13 1155.09 68.09 o 0 8 2 17.88 36.63 18.57 o 2 8 2 2.67 6.68 29.66 o 4 8 2 711.00 849.71 63.50 o 6 8 2 98.85 138.14 20.19 o 8 8 2 493.23 621.06 60.71 o 12 8 2 452.75 368.88 41.50 o -11 9 2 489.65 445.74 57.37 o -9 9 2 499.88 411.63 30.36 o -7 9 2 990.78 877.42 75.20 o -5 9 2 12.78 52.22 39.55 o -3 9 2 992.13 897.61 69.07 o -1 9 2 3367.21 3167.55 116.69 o 1 9 2 3868.02 3894.86 127.55 o 3 9 2 424.92 430.15 41.50 o 5 9 2 832.63 978.52 74.92 o 7 9 2 1628.70 1511.29 94.41 o 9 9 2 799.20 725.92 62.25 o 11 9 2 138.30 66.84 50.97 o -10 10 2 388.23 497.96 36.34 o -8 10 2 1.13 61.41 41.50 o -6 10 2 125.08 156.80 23.25 o -4 10 2 2252.04 2278.15 117.25 o -2 10 2 181.22 153.59 22.98 o 0 10 2 0.29 6.18 23.73 o 2 10 2 325.07 320.14 36.76 o 4 10 2 414.33 542.52 52.08 o 6 10 2 551.76 475.82 57.23 o 8 10 2 73.07 -10.44 56.81 o -7 11 2 690.94 900.26 79.93 o -5 11 2 155.13 265.69 29.52 o -3 11 2 316.38 247.31 36.48 o -1 11 2 1359.84 1033.24 82.44 o 1 11 2 2611.12 2761.07 122.12 o 3 11 2 289.36 144.40 59.46 o 5 11 2 2.79 10.44 46.79 o 7 11 2 351.95 419.42 58.62 o -2 12 2 646.97 553.66 62.66 o 0 12 2 82.33 68.41 33.58 o 2 12 2 300.67 365.67 32.72 o -17 1 3 225.73 163.48 54.86 o -15 1 3 72.67 93.99 43.59 o -13 1 3 188.58 260.26 23.12 o -11 1 3 0.40 -12.53 35.23 o -9 1 3 29.63 22.14 27.85 o -7 1 3 4270.44 4716.30 98.59 o -5 1 3 10547.47 11711.86 130.48 o -3 1 3 240.08 179.08 18.38 o -1 1 3 86.88 91.49 7.94 o 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