#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/86/2208629.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_2208629_Fobs loop_ _publ_author_name 'Ma, Zhi-Cheng' 'Li, Xin-Hua' _publ_section_title ; Isonipecotate chloride ; _journal_coeditor_code HK6075 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1250 _journal_page_last o1251 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0405 _cell_length_b 7.4902 _cell_length_c 15.2806 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8383 _[local]_cod_data_source_file hk6075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l051203m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.71 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+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 0 0 969.56 1127.23 14.86 o 4 0 0 17.48 14.45 1.06 o 6 0 0 94.55 99.37 3.31 o 1 1 0 877.74 967.17 7.93 o 2 1 0 1226.76 1148.60 10.61 o 3 1 0 452.84 477.44 5.01 o 4 1 0 178.77 177.73 2.51 o 5 1 0 30.43 34.22 1.17 o 6 1 0 3.63 6.59 0.74 o 7 1 0 452.21 453.50 8.43 o 8 1 0 3.53 10.22 2.06 o 0 2 0 24557.23 23166.65 413.69 o 1 2 0 3046.63 2987.79 31.08 o 2 2 0 52.51 72.51 1.08 o 3 2 0 19.15 13.22 0.66 o 4 2 0 8.63 7.82 0.73 o 5 2 0 441.11 426.80 5.08 o 6 2 0 41.92 37.72 2.02 o 7 2 0 13.47 11.42 1.48 o 8 2 0 59.99 59.64 2.82 o 1 3 0 680.42 592.18 6.87 o 2 3 0 1643.61 1626.07 17.35 o 3 3 0 320.56 355.14 4.88 o 4 3 0 438.07 451.17 6.12 o 5 3 0 0.62 2.12 0.60 o 6 3 0 56.34 56.61 2.46 o 7 3 0 167.73 144.83 7.61 o 0 4 0 175.80 178.52 4.61 o 1 4 0 489.33 481.55 5.99 o 2 4 0 9.10 15.02 0.75 o 3 4 0 188.04 175.15 13.24 o 4 4 0 19.72 19.34 1.14 o 5 4 0 641.37 640.01 10.75 o 6 4 0 3.47 6.37 1.41 o 7 4 0 27.52 27.09 2.25 o 1 5 0 202.51 195.64 3.20 o 2 5 0 402.16 323.00 13.21 o 3 5 0 45.82 53.03 2.18 o 4 5 0 154.68 123.85 3.58 o 5 5 0 15.25 15.88 1.73 o 6 5 0 65.47 63.50 2.86 o 0 6 0 120.42 87.51 3.09 o 1 6 0 3.83 2.61 0.97 o 2 6 0 44.15 43.72 1.59 o 3 6 0 231.76 247.95 5.46 o 4 6 0 0.15 2.36 1.19 o 5 6 0 311.97 313.33 13.08 o 6 6 0 16.82 19.79 2.29 o 1 7 0 2.22 1.45 1.17 o 2 7 0 98.43 89.85 3.14 o 3 7 0 8.01 8.33 1.40 o 4 7 0 53.76 49.46 2.57 o 5 7 0 11.52 18.13 2.09 o 0 8 0 92.28 84.65 4.63 o 1 8 0 3.38 5.49 2.04 o 2 8 0 27.79 30.26 2.43 o 3 8 0 58.44 56.97 4.08 o 1 0 1 198.56 234.85 2.77 o 2 0 1 1600.09 1763.83 16.16 o 3 0 1 187.74 234.08 3.20 o 4 0 1 881.13 856.08 8.63 o 5 0 1 217.38 200.64 2.92 o 6 0 1 361.42 343.44 4.52 o 7 0 1 32.21 32.67 1.60 o -8 1 1 24.90 30.12 2.87 o -7 1 1 34.37 36.21 1.86 o -6 1 1 49.55 42.64 1.39 o -5 1 1 483.80 507.14 5.73 o -4 1 1 1032.68 1190.04 11.65 o -3 1 1 1277.06 1397.29 13.24 o -2 1 1 347.18 425.74 3.85 o -1 1 1 1011.56 974.38 8.06 o 0 1 1 400.14 382.44 3.64 o 1 1 1 1018.32 992.66 12.96 o 2 1 1 337.64 427.37 4.99 o 3 1 1 1296.36 1408.01 13.20 o 4 1 1 1023.95 1199.27 11.64 o 5 1 1 477.00 486.12 6.98 o 6 1 1 48.42 45.17 1.41 o 7 1 1 35.93 38.58 2.15 o 8 1 1 23.58 30.26 2.11 o -8 2 1 75.61 77.22 3.17 o -7 2 1 25.27 29.90 2.54 o -6 2 1 227.37 212.69 3.92 o -5 2 1 119.04 116.40 2.12 o -4 2 1 335.53 323.14 3.94 o -3 2 1 702.65 757.78 6.71 o -2 2 1 651.53 748.33 6.48 o -1 2 1 854.21 968.50 10.18 o 0 2 1 5953.99 5871.19 103.95 o 1 2 1 851.70 935.70 26.51 o 2 2 1 638.57 747.14 10.56 o 3 2 1 719.47 757.02 10.41 o 4 2 1 341.86 318.46 3.83 o 5 2 1 120.58 117.49 2.47 o 6 2 1 222.92 218.84 4.99 o 7 2 1 26.68 33.39 2.11 o 8 2 1 73.95 76.93 4.83 o -7 3 1 43.03 35.69 2.72 o -6 3 1 48.90 43.31 2.20 o -5 3 1 197.84 183.62 3.45 o -4 3 1 70.30 75.01 2.23 o -3 3 1 829.75 854.64 7.55 o -2 3 1 18.10 15.55 0.68 o -1 3 1 34.81 28.69 1.11 o 0 3 1 1050.67 1012.88 18.90 o 1 3 1 36.10 29.54 0.87 o 2 3 1 23.13 16.62 0.74 o 3 3 1 845.57 836.57 12.41 o 4 3 1 67.11 84.56 2.63 o 5 3 1 192.51 184.39 8.49 o 6 3 1 48.89 44.01 3.73 o 7 3 1 45.64 36.28 4.05 o -7 4 1 29.05 33.57 2.93 o -6 4 1 31.35 30.95 2.01 o -5 4 1 9.19 14.00 1.60 o -4 4 1 70.08 60.68 1.81 o -3 4 1 559.13 559.92 11.23 o -2 4 1 153.84 169.25 3.87 o -1 4 1 1443.22 1490.39 19.77 o 0 4 1 1040.63 981.89 10.84 o 1 4 1 1417.90 1488.70 13.82 o 2 4 1 150.46 170.17 2.75 o 3 4 1 560.21 555.40 19.68 o 4 4 1 71.63 61.34 2.39 o 5 4 1 8.67 10.91 1.48 o 6 4 1 29.86 31.00 2.18 o 7 4 1 30.80 33.51 2.24 o -6 5 1 17.28 13.41 1.83 o -5 5 1 11.48 7.80 1.45 o -4 5 1 18.35 19.68 1.72 o -3 5 1 36.42 34.09 1.83 o -2 5 1 61.92 56.90 1.67 o -1 5 1 92.65 106.86 2.65 o 0 5 1 519.51 419.86 5.56 o 1 5 1 91.39 107.51 2.17 o 2 5 1 69.66 58.87 2.15 o 3 5 1 38.31 32.31 2.24 o 4 5 1 19.31 20.50 1.95 o 5 5 1 10.82 8.12 1.47 o 6 5 1 18.11 19.66 2.02 o -6 6 1 17.74 18.39 2.14 o -5 6 1 14.19 24.56 2.59 o -4 6 1 7.18 12.70 1.60 o -3 6 1 160.97 151.66 4.07 o -2 6 1 37.87 33.59 1.46 o -1 6 1 473.66 465.34 7.52 o 0 6 1 19.84 10.82 1.18 o 1 6 1 461.82 443.36 22.02 o 2 6 1 37.31 34.07 1.85 o 3 6 1 159.79 150.38 5.07 o 4 6 1 7.58 11.72 1.65 o 5 6 1 14.20 25.16 2.19 o 6 6 1 18.00 18.89 2.12 o -5 7 1 12.29 13.14 1.94 o -4 7 1 19.96 20.91 2.08 o -3 7 1 19.00 21.81 3.52 o -2 7 1 60.48 54.91 2.46 o -1 7 1 110.30 112.68 5.10 o 0 7 1 204.02 185.40 3.49 o 1 7 1 110.96 114.52 2.72 o 2 7 1 62.33 53.27 2.99 o 3 7 1 18.95 19.84 3.74 o 4 7 1 20.13 20.09 2.09 o 5 7 1 12.77 15.91 2.97 o -3 8 1 20.03 22.76 2.11 o -2 8 1 24.01 24.02 3.41 o -1 8 1 58.68 55.21 3.96 o 0 8 1 2.62 4.24 1.99 o 1 8 1 57.06 54.26 2.16 o 2 8 1 23.28 22.70 3.09 o 3 8 1 20.14 24.24 2.11 o 0 0 2 94.24 105.11 1.33 o 1 0 2 4307.52 4510.19 43.96 o 2 0 2 1388.96 1606.88 17.06 o 3 0 2 248.14 289.61 3.32 o 4 0 2 489.10 517.72 5.62 o 5 0 2 59.24 57.69 1.42 o 6 0 2 92.81 79.87 1.84 o 7 0 2 11.41 12.13 1.52 o 8 0 2 36.63 38.37 2.36 o -7 1 2 18.43 20.87 1.27 o -6 1 2 190.41 173.91 2.93 o -5 1 2 131.87 154.06 2.68 o -4 1 2 33.20 39.75 1.34 o -3 1 2 415.35 414.83 4.50 o -2 1 2 2103.72 2330.44 18.81 o -1 1 2 753.44 957.57 8.84 o 0 1 2 282.04 171.82 2.11 o 1 1 2 753.37 955.14 13.84 o 2 1 2 2110.88 2321.38 30.17 o 3 1 2 406.92 409.72 5.13 o 4 1 2 36.00 37.07 1.27 o 5 1 2 135.66 150.74 2.41 o 6 1 2 189.00 174.18 4.34 o 7 1 2 17.31 16.94 1.75 o 8 1 2 101.71 98.31 6.79 o -8 2 2 17.93 25.67 3.03 o -7 2 2 47.22 47.93 2.38 o -6 2 2 75.77 69.95 2.05 o -5 2 2 25.37 23.12 1.01 o -4 2 2 621.50 613.37 6.64 o -3 2 2 567.04 582.38 5.36 o -2 2 2 1071.75 1145.08 9.68 o -1 2 2 2791.08 2772.71 24.96 o 0 2 2 227.72 199.01 2.21 o 1 2 2 2767.37 2841.14 35.92 o 2 2 2 1064.39 1152.28 15.63 o 3 2 2 553.66 565.08 8.76 o 4 2 2 617.97 618.65 8.34 o 5 2 2 24.24 24.22 1.58 o 6 2 2 77.34 68.88 2.72 o 7 2 2 50.89 56.35 6.01 o 8 2 2 18.67 22.85 2.20 o -7 3 2 50.71 44.87 2.39 o -6 3 2 96.23 88.83 2.43 o -5 3 2 99.44 100.46 2.04 o -4 3 2 68.63 56.65 1.57 o -3 3 2 154.43 158.62 2.07 o -2 3 2 697.94 725.18 6.48 o -1 3 2 196.95 242.55 3.30 o 0 3 2 30.67 31.21 0.77 o 1 3 2 205.75 239.92 3.12 o 2 3 2 700.94 709.45 9.86 o 3 3 2 156.80 152.80 3.48 o 4 3 2 74.87 57.37 2.15 o 5 3 2 101.84 97.81 3.41 o 6 3 2 96.68 84.66 5.49 o 7 3 2 50.26 49.96 2.56 o -7 4 2 54.13 59.54 4.47 o -6 4 2 114.51 114.62 3.69 o -5 4 2 119.82 93.24 2.47 o -4 4 2 295.36 256.74 4.31 o -3 4 2 239.46 233.46 3.68 o -2 4 2 193.24 183.88 2.61 o -1 4 2 347.83 341.50 5.57 o 0 4 2 370.17 357.28 4.00 o 1 4 2 345.99 336.76 3.70 o 2 4 2 184.67 187.72 4.60 o 3 4 2 234.60 226.27 11.62 o 4 4 2 295.36 266.67 5.49 o 5 4 2 114.52 92.23 3.14 o 6 4 2 113.54 115.98 8.66 o 7 4 2 55.88 57.11 2.83 o -6 5 2 73.69 62.64 2.87 o -5 5 2 72.25 79.29 6.28 o -4 5 2 46.56 47.79 3.12 o -3 5 2 245.41 254.81 5.41 o -2 5 2 275.98 275.50 3.64 o -1 5 2 179.84 218.35 4.22 o 0 5 2 0.02 0.63 0.46 o 1 5 2 183.08 213.97 4.28 o 2 5 2 278.95 278.39 7.78 o 3 5 2 250.27 266.54 5.40 o 4 5 2 49.06 53.61 2.38 o 5 5 2 71.24 77.42 3.03 o 6 5 2 74.49 69.01 3.68 o -6 6 2 99.68 94.67 3.71 o -5 6 2 83.30 64.71 3.41 o -4 6 2 162.96 139.42 4.53 o -3 6 2 58.57 55.95 2.48 o -2 6 2 10.49 8.37 1.00 o -1 6 2 20.93 23.79 2.32 o 0 6 2 1.82 1.48 0.55 o 1 6 2 19.77 24.04 1.56 o 2 6 2 9.25 8.02 1.19 o 3 6 2 57.93 53.53 2.36 o 4 6 2 163.43 143.66 4.12 o 5 6 2 80.71 70.35 3.01 o 6 6 2 99.50 93.00 4.91 o -5 7 2 24.11 28.07 2.48 o -4 7 2 34.49 36.63 2.33 o -3 7 2 82.22 85.15 5.71 o -2 7 2 60.09 62.07 2.64 o 0 7 2 3.91 1.27 1.34 o 1 7 2 54.33 58.48 2.31 o 2 7 2 62.05 61.35 2.53 o 3 7 2 83.67 80.84 3.06 o 4 7 2 34.24 35.27 2.25 o 5 7 2 22.68 25.83 2.31 o -3 8 2 8.45 13.45 1.89 o -2 8 2 15.89 18.12 2.90 o -1 8 2 43.56 51.72 2.60 o 0 8 2 84.74 101.66 4.89 o 1 8 2 42.59 46.23 1.96 o 2 8 2 16.54 24.25 1.73 o 3 8 2 9.02 12.35 1.72 o 1 0 3 2982.80 3143.25 22.54 o 2 0 3 31.45 30.11 0.84 o 3 0 3 305.72 303.29 4.05 o 4 0 3 56.52 48.27 1.74 o 5 0 3 410.42 428.73 5.08 o 6 0 3 172.91 172.95 3.47 o 7 0 3 499.44 482.10 12.75 o 8 0 3 5.76 10.27 1.62 o -8 1 3 10.19 15.06 2.48 o -7 1 3 1.56 2.42 1.13 o -6 1 3 253.01 245.64 3.65 o -5 1 3 13.62 12.42 0.82 o -4 1 3 349.41 323.36 3.94 o -3 1 3 184.20 194.86 2.25 o -2 1 3 2511.21 2756.78 22.29 o -1 1 3 695.83 809.11 7.63 o 0 1 3 111.77 72.25 1.18 o 1 1 3 707.96 807.87 11.10 o 2 1 3 2503.29 2788.82 35.76 o 3 1 3 185.40 191.87 2.84 o 4 1 3 361.41 326.15 4.52 o 5 1 3 12.88 12.26 0.95 o 6 1 3 257.66 248.73 10.07 o 7 1 3 1.68 4.94 1.24 o 8 1 3 10.46 17.38 1.95 o -8 2 3 4.90 7.46 2.11 o -7 2 3 231.81 210.93 4.17 o -6 2 3 199.74 195.17 3.19 o -5 2 3 499.30 448.23 8.56 o -4 2 3 40.03 37.21 1.02 o -3 2 3 178.85 172.81 2.16 o -2 2 3 1101.66 1109.04 10.54 o -1 2 3 1030.46 996.12 9.41 o 0 2 3 0.23 1.52 0.28 o 1 2 3 1031.31 996.32 25.89 o 2 2 3 1105.08 1119.72 15.26 o 3 2 3 181.38 175.27 3.63 o 4 2 3 38.20 36.14 1.68 o 5 2 3 489.33 469.45 8.10 o 6 2 3 200.63 191.36 4.80 o 7 2 3 231.13 217.78 5.45 o 8 2 3 5.42 10.18 2.11 o -7 3 3 40.30 44.02 2.34 o -6 3 3 97.44 84.34 3.31 o -5 3 3 16.34 17.88 1.07 o -4 3 3 130.51 123.52 2.39 o -3 3 3 178.48 171.31 2.23 o -2 3 3 566.53 583.62 6.09 o -1 3 3 417.66 414.91 5.17 o 0 3 3 6.95 1.77 0.33 o 1 3 3 423.81 424.76 6.40 o 2 3 3 560.20 585.33 8.83 o 3 3 3 172.88 167.99 3.73 o 4 3 3 134.75 121.80 7.46 o 5 3 3 15.77 18.61 1.75 o 6 3 3 98.76 90.71 3.22 o 7 3 3 39.29 47.70 3.64 o -7 4 3 8.49 7.44 1.49 o -6 4 3 74.55 73.07 2.92 o -5 4 3 194.30 186.28 3.70 o -4 4 3 34.24 39.84 1.16 o -3 4 3 81.68 82.16 1.74 o -2 4 3 985.30 973.82 11.18 o -1 4 3 19.01 10.36 1.00 o 0 4 3 157.75 152.67 2.17 o 1 4 3 20.05 10.18 1.91 o 2 4 3 987.96 1008.14 14.22 o 3 4 3 86.28 84.92 2.63 o 4 4 3 33.84 40.40 4.75 o 5 4 3 193.91 190.27 9.24 o 6 4 3 75.11 71.94 5.49 o 7 4 3 8.78 11.13 2.33 o -6 5 3 16.83 27.68 2.32 o -5 5 3 9.41 10.78 1.38 o -4 5 3 6.49 10.10 1.46 o -3 5 3 102.28 103.55 2.43 o -2 5 3 70.60 71.33 1.86 o -1 5 3 311.06 289.37 4.19 o 0 5 3 33.89 61.80 1.38 o 1 5 3 316.82 283.08 6.47 o 2 5 3 68.46 71.43 2.37 o 3 5 3 100.16 100.75 3.09 o 4 5 3 5.73 8.70 1.42 o 5 5 3 9.29 11.55 1.68 o 6 5 3 16.56 26.60 3.06 o -6 6 3 8.31 10.50 1.79 o -5 6 3 15.35 26.96 2.61 o -4 6 3 9.03 13.49 1.72 o -3 6 3 77.01 71.14 3.90 o -2 6 3 380.92 333.55 10.64 o -1 6 3 58.15 49.42 1.68 o 0 6 3 381.20 365.46 7.97 o 1 6 3 59.63 48.16 1.43 o 2 6 3 378.49 338.17 9.09 o 3 6 3 77.15 70.02 2.84 o 4 6 3 8.71 14.22 1.83 o 5 6 3 15.23 24.16 2.20 o 6 6 3 8.45 12.52 1.91 o -5 7 3 0.30 1.73 1.49 o -4 7 3 44.58 39.97 2.41 o -3 7 3 39.63 44.10 3.52 o -2 7 3 2.99 2.61 2.19 o -1 7 3 87.69 86.03 2.91 o 0 7 3 1.06 1.57 1.04 o 1 7 3 92.21 85.25 2.39 o 2 7 3 3.11 2.69 1.07 o 3 7 3 39.46 39.73 2.26 o 4 7 3 45.83 47.40 2.50 o 5 7 3 0.31 2.69 1.42 o -3 8 3 28.71 27.38 3.73 o -2 8 3 74.12 74.48 4.77 o -1 8 3 27.79 25.09 3.03 o 1 8 3 27.74 28.92 1.71 o 2 8 3 72.84 75.42 2.50 o 3 8 3 27.66 33.88 2.25 o 0 0 4 46.31 33.52 0.83 o 1 0 4 3870.29 4262.39 33.52 o 2 0 4 119.03 105.51 1.97 o 3 0 4 95.79 87.14 1.75 o 4 0 4 1.08 2.32 0.53 o 5 0 4 25.52 25.10 1.21 o 6 0 4 381.46 400.67 7.58 o 7 0 4 123.59 120.36 3.86 o 8 0 4 1.60 3.74 1.20 o -8 1 4 53.66 59.91 4.08 o -7 1 4 3.75 3.75 1.20 o -6 1 4 33.52 31.26 1.26 o -5 1 4 112.08 114.27 2.13 o -4 1 4 233.94 240.70 3.21 o -3 1 4 206.21 185.60 2.22 o -2 1 4 1806.56 1936.18 17.70 o -1 1 4 648.02 613.95 5.89 o 0 1 4 213.83 204.33 2.05 o 1 1 4 642.27 608.57 5.31 o 2 1 4 1822.55 1930.66 25.44 o 3 1 4 207.47 184.80 4.11 o 4 1 4 234.96 241.82 3.63 o 5 1 4 116.68 115.99 3.29 o 6 1 4 33.11 29.55 1.92 o 7 1 4 3.84 5.43 2.53 o 8 1 4 54.66 58.19 2.90 o -7 2 4 103.98 99.93 5.10 o -6 2 4 256.21 254.84 3.85 o -5 2 4 56.61 54.60 1.52 o -4 2 4 262.52 282.46 3.23 o -3 2 4 335.89 321.12 3.44 o -2 2 4 22.22 20.65 0.77 o -1 2 4 1741.25 1955.22 20.70 o 0 2 4 9.54 4.08 0.51 o 1 2 4 1762.74 1976.34 17.95 o 2 2 4 25.51 22.03 1.15 o 3 2 4 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