#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234282.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_2234282_Fobs loop_ _publ_author_name 'Goh, Teik Beng' 'Mordi, Mohd Nizam' 'Mansor, Sharif Mahsufi' 'Rosli, Mohd Mustaqim' 'Fun, Hoong-Kun' _publ_section_title ; Bis(6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-\b-carbolin-2-ium) tetrachloridozincate(II) dihydrate ; _journal_coeditor_code IS5085 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m464 _journal_page_last m465 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.516 _cell_angle_gamma 90.000 _cell_length_a 7.3319 _cell_length_b 18.5135 _cell_length_c 22.0578 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7091 _[local]_cod_data_source_file is5085Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bc1_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.27 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 14.46 -9.67 9.67 o 2 0 0 129509.11 133951.86 1843.99 o 3 0 0 1602.69 2312.84 81.35 o 4 0 0 33515.36 33966.45 662.62 o 5 0 0 823.60 715.90 66.66 o 6 0 0 249.02 536.69 110.71 o 7 0 0 278.98 230.15 56.40 o 8 0 0 3826.49 3844.96 243.34 o 9 0 0 69.74 102.95 58.51 o 1 1 0 653.78 672.80 22.53 o 2 1 0 535.43 1043.12 55.52 o 3 1 0 4.22 45.71 18.93 o 4 1 0 5073.34 4938.62 97.06 o 5 1 0 640.06 647.10 45.79 o 6 1 0 780.95 777.74 55.07 o 7 1 0 59.86 67.55 33.36 o 8 1 0 141.43 165.91 39.57 o 9 1 0 2.13 11.89 37.22 o 10 1 0 1214.32 1255.61 167.77 o 0 2 0 306.54 311.90 25.07 o 2 2 0 1265.32 1562.32 42.83 o 3 2 0 6739.03 7297.69 130.98 o 4 2 0 6607.24 6440.19 193.86 o 5 2 0 38.07 30.18 22.61 o 6 2 0 764.33 891.20 119.63 o 7 2 0 251.21 201.50 37.72 o 8 2 0 2154.08 2115.96 93.20 o 9 2 0 13.46 74.29 36.23 o 10 2 0 1104.71 1126.20 153.78 o 1 3 0 16280.50 17713.10 399.90 o 2 3 0 1403.92 1449.45 76.05 o 3 3 0 2968.41 3073.37 140.88 o 4 3 0 1660.69 1836.87 84.33 o 5 3 0 2661.92 2640.18 71.53 o 6 3 0 6707.81 6631.04 125.16 o 7 3 0 908.53 941.57 82.38 o 8 3 0 33.65 -1.54 33.81 o 9 3 0 32.53 69.82 41.43 o 10 3 0 1934.81 1928.97 162.73 o 0 4 0 501.36 1029.48 71.97 o 1 4 0 221.04 246.89 16.34 o 2 4 0 57715.04 54754.70 2313.80 o 3 4 0 1887.40 1942.16 69.61 o 4 4 0 1252.97 1288.71 53.79 o 5 4 0 51.99 43.59 32.62 o 6 4 0 2331.28 2355.29 66.98 o 7 4 0 55.05 50.73 29.42 o 8 4 0 49.73 104.58 38.90 o 9 4 0 53.50 35.60 47.85 o 10 4 0 247.93 180.28 71.07 o 1 5 0 2189.73 1833.86 101.70 o 2 5 0 5373.32 5596.78 420.08 o 3 5 0 10807.03 10656.54 151.08 o 4 5 0 599.16 566.14 37.90 o 5 5 0 2872.25 2776.78 83.59 o 6 5 0 203.21 210.98 40.63 o 7 5 0 2562.87 2385.30 111.60 o 8 5 0 863.00 844.87 87.36 o 9 5 0 312.44 326.27 88.28 o 10 5 0 108.15 191.19 66.15 o 0 6 0 9982.27 12442.50 167.83 o 1 6 0 99.33 169.61 24.12 o 2 6 0 2369.46 2241.91 90.99 o 3 6 0 1912.58 2085.07 75.10 o 4 6 0 2.45 -0.09 22.83 o 5 6 0 2575.87 2574.34 96.89 o 6 6 0 8245.95 8125.65 227.70 o 7 6 0 71.62 102.35 46.15 o 8 6 0 710.17 674.78 124.78 o 9 6 0 258.06 185.45 72.67 o 10 6 0 213.30 245.95 67.74 o 1 7 0 644.19 614.22 24.27 o 2 7 0 114.12 106.57 17.76 o 3 7 0 11016.24 11032.61 226.80 o 4 7 0 2395.81 2295.08 72.21 o 5 7 0 4862.62 4867.57 138.60 o 6 7 0 1103.79 1104.68 83.48 o 7 7 0 3471.52 3696.13 138.81 o 8 7 0 2943.06 3018.29 167.90 o 9 7 0 159.09 33.99 63.87 o 0 8 0 2093.56 2665.08 114.48 o 1 8 0 3198.61 3236.58 62.88 o 2 8 0 288.99 298.91 27.37 o 3 8 0 10676.99 9696.53 367.22 o 4 8 0 1463.27 1538.13 83.48 o 5 8 0 917.38 938.91 75.01 o 6 8 0 365.11 358.69 61.55 o 7 8 0 65.63 2.94 65.58 o 8 8 0 1.16 27.14 56.30 o 9 8 0 449.43 445.02 97.26 o 1 9 0 4616.51 4300.42 74.03 o 2 9 0 326.66 338.37 27.85 o 3 9 0 1111.81 937.15 58.88 o 4 9 0 140.70 125.46 45.07 o 5 9 0 3718.35 3771.10 131.47 o 6 9 0 236.56 278.81 90.95 o 7 9 0 201.29 217.81 118.23 o 8 9 0 300.34 232.15 74.77 o 9 9 0 367.14 544.92 105.11 o 0 10 0 6224.40 6066.14 112.20 o 1 10 0 125.15 224.91 21.97 o 2 10 0 1771.18 1768.00 56.24 o 3 10 0 9.05 29.43 21.95 o 4 10 0 45.31 48.38 30.97 o 5 10 0 389.43 413.77 78.02 o 6 10 0 4.94 -1.07 60.59 o 7 10 0 72.21 68.48 121.37 o 8 10 0 2.64 13.74 62.53 o 9 10 0 36.21 102.41 74.07 o 1 11 0 6796.55 7038.64 98.55 o 2 11 0 949.71 1009.60 48.41 o 3 11 0 1037.39 1011.38 55.74 o 4 11 0 1622.31 1644.40 66.64 o 5 11 0 2969.45 2812.29 95.85 o 6 11 0 0.98 49.98 67.17 o 7 11 0 13.54 -21.09 109.50 o 8 11 0 620.53 462.27 98.76 o 9 11 0 1541.72 1353.52 194.65 o 0 12 0 1435.14 1357.92 91.97 o 1 12 0 14048.75 14069.11 152.07 o 2 12 0 4640.83 4655.55 98.27 o 3 12 0 296.03 327.09 54.95 o 4 12 0 253.94 295.61 51.78 o 5 12 0 5043.89 4877.72 181.10 o 6 12 0 292.04 231.43 136.79 o 7 12 0 133.12 -115.88 115.88 o 8 12 0 601.34 309.48 168.29 o 9 12 0 1481.80 1755.55 122.80 o 1 13 0 711.71 817.79 35.77 o 2 13 0 1042.03 1053.20 55.76 o 3 13 0 103.73 59.95 30.71 o 4 13 0 1989.07 1954.19 71.42 o 5 13 0 1390.22 1330.76 102.81 o 6 13 0 59.63 85.86 41.82 o 7 13 0 133.73 -97.68 215.00 o 0 14 0 1127.55 1210.07 71.84 o 1 14 0 218.15 237.54 29.25 o 2 14 0 2251.50 2120.40 101.86 o 3 14 0 201.98 122.12 35.46 o 4 14 0 21.90 54.36 31.20 o 5 14 0 684.67 634.13 50.09 o 6 14 0 1314.07 1170.93 92.75 o 7 14 0 14.24 44.27 82.25 o 8 14 0 119.59 99.79 96.74 o 1 15 0 3026.55 2980.71 73.69 o 2 15 0 146.96 120.59 45.79 o 3 15 0 1820.91 1807.37 72.94 o 4 15 0 110.10 21.17 22.43 o 5 15 0 3263.58 3318.91 106.77 o 6 15 0 115.86 92.39 80.35 o 7 15 0 7.69 1.55 67.45 o 8 15 0 1221.78 1310.84 204.69 o 0 16 0 2559.52 2218.16 186.21 o 1 16 0 508.98 535.55 48.63 o 2 16 0 159.12 194.75 37.98 o 3 16 0 1809.70 1802.27 75.91 o 4 16 0 40.49 54.50 24.34 o 5 16 0 957.26 839.10 87.81 o 6 16 0 777.99 831.90 89.91 o 7 16 0 835.54 953.93 98.64 o 8 16 0 49.51 199.48 129.16 o 1 17 0 99.50 164.14 38.37 o 2 17 0 637.20 606.97 53.51 o 3 17 0 954.49 898.48 61.83 o 4 17 0 1200.94 1188.19 71.25 o 5 17 0 837.03 911.33 118.01 o 6 17 0 35.15 25.91 37.68 o 7 17 0 555.13 589.32 83.12 o 0 18 0 1220.36 1217.89 127.73 o 1 18 0 421.16 471.43 49.73 o 2 18 0 3.55 40.39 35.44 o 3 18 0 321.74 320.93 47.64 o 4 18 0 1219.11 1238.87 96.27 o 5 18 0 306.18 249.20 58.08 o 6 18 0 29.17 62.35 78.84 o 7 18 0 820.60 909.19 110.89 o 1 19 0 712.13 729.34 59.35 o 2 19 0 240.16 127.15 43.59 o 3 19 0 1691.57 1727.40 90.59 o 4 19 0 962.62 879.05 75.34 o 5 19 0 877.76 810.45 107.52 o 6 19 0 89.38 31.85 49.41 o 7 19 0 79.27 191.98 52.69 o 0 20 0 543.27 678.61 135.90 o 1 20 0 52.61 91.35 47.97 o 2 20 0 2647.57 2498.65 129.75 o 3 20 0 7.57 33.67 38.13 o 4 20 0 370.35 315.65 60.47 o 5 20 0 7.69 26.64 48.73 o 6 20 0 937.73 954.10 79.44 o 1 21 0 2066.83 2178.12 108.65 o 2 21 0 759.13 836.49 68.04 o 3 21 0 330.47 371.48 55.16 o 4 21 0 52.30 52.41 69.69 o 5 21 0 373.13 370.77 59.31 o 6 21 0 681.31 667.19 73.02 o 0 22 0 274.93 335.67 125.24 o 1 22 0 424.08 451.85 69.07 o 2 22 0 913.69 879.54 72.18 o 3 22 0 132.67 64.31 44.51 o 4 22 0 67.59 158.40 49.91 o 5 22 0 684.52 778.13 75.34 o 1 23 0 1614.60 1767.86 156.74 o 2 23 0 242.32 226.78 65.11 o 3 23 0 48.36 89.55 116.50 o 4 23 0 3.63 7.28 47.19 o 0 24 0 2673.92 2659.88 244.78 o 1 24 0 5.36 1.31 114.74 o 2 24 0 34.34 61.11 79.35 o 3 24 0 13.66 22.97 53.93 o 4 24 0 1329.74 1478.76 138.64 o 1 25 0 745.47 843.19 126.89 o 2 25 0 675.78 691.34 165.88 o 0 26 0 3852.78 3915.81 307.57 o -9 1 1 1535.69 1757.01 89.60 o -8 1 1 598.50 528.76 48.30 o -7 1 1 3560.25 3740.04 91.29 o -6 1 1 3129.78 3234.60 105.89 o -5 1 1 3044.20 2765.10 76.71 o -4 1 1 169.62 145.60 24.40 o -3 1 1 7815.04 7651.15 145.42 o -2 1 1 337.47 219.89 22.79 o -1 1 1 4951.32 5489.73 147.20 o 1 1 1 13594.14 14157.05 213.25 o 2 1 1 13166.67 13567.65 191.03 o 3 1 1 2326.41 2447.78 175.74 o 4 1 1 9266.83 10221.19 153.99 o 5 1 1 3634.23 3487.06 89.58 o 6 1 1 1032.38 1229.92 102.11 o 7 1 1 1748.13 1885.34 83.53 o 8 1 1 319.27 321.60 49.15 o 9 1 1 655.52 706.10 70.36 o 10 1 1 2302.27 2207.17 218.33 o -9 2 1 38.89 71.20 38.40 o -8 2 1 295.68 401.93 44.05 o -7 2 1 363.13 462.65 40.41 o -6 2 1 2003.83 2020.20 93.99 o -5 2 1 0.36 22.15 19.09 o -4 2 1 1758.81 1745.29 63.83 o -3 2 1 1146.37 1481.74 62.43 o -2 2 1 12165.08 13322.18 178.93 o -1 2 1 4539.19 4443.04 88.12 o 0 2 1 12871.13 13619.17 192.17 o 1 2 1 9544.34 8713.75 758.10 o 2 2 1 30843.77 32275.94 508.83 o 3 2 1 4967.01 5583.58 195.57 o 4 2 1 13552.67 14087.55 193.05 o 5 2 1 6013.83 6006.40 120.90 o 6 2 1 219.58 195.12 46.80 o 7 2 1 1207.84 1093.85 64.66 o 8 2 1 306.78 357.39 53.67 o 9 2 1 49.12 32.39 39.85 o 10 2 1 126.12 94.73 53.84 o -10 3 1 22.41 6.36 133.69 o -9 3 1 1035.43 1110.38 82.72 o -8 3 1 4.29 53.24 32.44 o -7 3 1 2746.24 2636.66 83.22 o -6 3 1 385.88 418.26 35.76 o -5 3 1 1569.95 1472.62 49.72 o -4 3 1 874.11 985.62 48.41 o -3 3 1 40293.04 41658.52 409.27 o -2 3 1 79.61 92.53 15.86 o -1 3 1 17924.01 18291.37 288.80 o 0 3 1 20663.17 22091.88 184.27 o 1 3 1 35259.35 37040.38 568.05 o 3 3 1 9585.37 9573.17 137.84 o 4 3 1 407.28 447.33 36.73 o 5 3 1 593.25 574.73 40.65 o 6 3 1 7.55 23.00 23.83 o 7 3 1 2326.58 2299.41 80.52 o 8 3 1 1200.71 1149.25 79.20 o 9 3 1 204.25 189.64 52.94 o 10 3 1 100.51 73.46 83.88 o -10 4 1 266.72 369.39 72.70 o -9 4 1 1078.04 1038.78 101.52 o -8 4 1 1527.29 1453.49 86.09 o -7 4 1 152.39 133.77 33.41 o -6 4 1 2066.90 2133.69 64.63 o -5 4 1 307.53 356.56 33.44 o -4 4 1 4351.25 4303.28 79.59 o -3 4 1 1886.88 1928.74 53.88 o -2 4 1 180.78 165.42 26.97 o -1 4 1 5009.86 4978.55 65.71 o 0 4 1 1802.75 2249.28 40.82 o 1 4 1 820.35 1231.69 45.56 o 2 4 1 4809.01 4654.61 145.43 o 3 4 1 19683.86 19777.43 288.12 o 4 4 1 10238.85 10050.46 155.34 o 5 4 1 785.82 727.90 44.77 o 6 4 1 77.70 130.91 30.92 o 7 4 1 4673.93 4595.69 125.31 o 8 4 1 17.76 -17.06 33.78 o 9 4 1 24.80 13.20 91.39 o 10 4 1 426.63 406.19 77.02 o -10 5 1 194.48 137.17 73.03 o -9 5 1 283.21 298.40 68.39 o -8 5 1 490.58 461.66 84.30 o -7 5 1 1028.16 1234.55 78.57 o -6 5 1 679.35 644.98 57.25 o -5 5 1 3795.36 3787.89 95.48 o -4 5 1 16.14 -19.60 19.60 o -3 5 1 4273.21 4061.77 104.19 o -2 5 1 4989.33 4938.98 100.57 o -1 5 1 30857.65 31275.71 369.21 o 0 5 1 14.14 38.05 10.58 o 1 5 1 7566.24 7524.09 98.66 o 2 5 1 64.22 30.77 31.64 o 3 5 1 4200.25 3996.09 154.59 o 4 5 1 1651.64 1666.27 75.92 o 5 5 1 2658.36 2705.34 106.00 o 6 5 1 782.28 825.38 62.87 o 7 5 1 890.66 910.34 82.15 o 8 5 1 388.74 302.36 65.44 o 9 5 1 110.58 89.38 70.16 o 10 5 1 29.38 51.99 58.68 o -10 6 1 323.33 323.28 83.68 o -9 6 1 1558.74 1581.12 123.72 o -8 6 1 2541.69 2463.41 201.96 o -7 6 1 9.70 -2.48 35.32 o -6 6 1 2730.73 2722.64 113.65 o -5 6 1 1345.63 1322.63 59.39 o -4 6 1 2779.38 2879.21 85.29 o -3 6 1 1016.05 971.45 56.64 o -2 6 1 1914.13 1906.59 57.76 o -1 6 1 1157.98 1299.60 41.03 o 0 6 1 1850.13 2127.76 35.99 o 1 6 1 3651.72 4221.44 56.67 o 2 6 1 9474.30 9440.53 142.32 o 3 6 1 7397.63 7326.94 189.09 o 4 6 1 1905.59 1922.21 96.43 o 5 6 1 1058.36 1007.28 54.21 o 6 6 1 668.35 659.46 68.58 o 7 6 1 4614.94 4574.95 151.95 o 8 6 1 66.83 46.66 50.24 o 9 6 1 15.34 36.51 63.06 o 10 6 1 19.83 9.34 54.84 o -9 7 1 367.24 351.09 76.44 o -8 7 1 12.00 -51.80 51.80 o -7 7 1 190.34 178.48 55.76 o -6 7 1 201.87 142.06 50.19 o -5 7 1 7381.19 7603.42 176.16 o -4 7 1 194.19 158.09 22.47 o -3 7 1 1751.58 1502.32 68.86 o -2 7 1 119.89 139.84 17.87 o -1 7 1 12552.60 13417.77 161.84 o 0 7 1 836.73 940.16 27.16 o 1 7 1 1990.16 2258.14 38.24 o 2 7 1 2335.05 2189.62 50.46 o 3 7 1 5.53 61.34 59.98 o 4 7 1 466.80 441.25 50.17 o 5 7 1 284.54 273.93 51.18 o 6 7 1 4.55 46.90 89.33 o 7 7 1 426.37 507.28 69.59 o 8 7 1 557.66 604.75 79.43 o 9 7 1 216.64 129.03 72.70 o -9 8 1 64.46 153.58 62.06 o -8 8 1 1455.60 1603.94 142.07 o -7 8 1 525.83 618.14 150.51 o -6 8 1 6162.44 5901.86 210.14 o -5 8 1 47.71 54.01 46.50 o -4 8 1 4844.49 4787.77 127.79 o -3 8 1 2889.89 2894.67 56.05 o -2 8 1 5034.71 4884.63 81.02 o -1 8 1 7031.27 8099.97 97.51 o 0 8 1 6025.28 5879.99 75.11 o 1 8 1 15025.80 15725.13 152.38 o 2 8 1 6994.08 6694.32 125.84 o 3 8 1 147.76 111.58 22.41 o 4 8 1 2955.58 3004.80 122.25 o 5 8 1 8298.42 8140.76 184.10 o 6 8 1 1304.12 1308.13 121.49 o 7 8 1 1162.46 1150.32 96.32 o 8 8 1 1.83 51.06 68.62 o 9 8 1 1118.72 1065.10 160.41 o -9 9 1 5.58 -36.30 54.79 o -8 9 1 63.00 75.28 106.33 o -7 9 1 137.30 173.44 127.25 o -6 9 1 295.20 204.70 71.35 o -5 9 1 1464.46 1402.13 88.99 o -4 9 1 1153.66 1151.05 97.11 o -3 9 1 519.52 589.94 32.75 o -2 9 1 754.14 712.34 40.20 o -1 9 1 1080.34 1391.74 37.75 o 0 9 1 1288.13 1174.78 35.12 o 1 9 1 823.71 1108.48 64.91 o 2 9 1 1534.53 1499.51 57.30 o 3 9 1 9676.79 10176.63 142.52 o 4 9 1 857.98 803.35 125.59 o 5 9 1 865.85 805.98 94.35 o 6 9 1 134.83 90.35 67.22 o 7 9 1 152.55 356.04 86.89 o 8 9 1 117.11 129.63 85.50 o 9 9 1 0.32 -2.22 64.34 o -9 10 1 591.28 588.09 194.78 o -8 10 1 242.95 172.13 112.58 o -7 10 1 23.83 155.27 127.18 o -6 10 1 2917.53 2886.14 157.94 o -5 10 1 1.63 -2.98 53.95 o -4 10 1 2987.57 2807.43 79.36 o -3 10 1 118.22 47.52 22.50 o -2 10 1 5698.45 5837.87 111.10 o -1 10 1 5229.61 5577.19 81.36 o 0 10 1 1495.67 1538.49 49.25 o 1 10 1 2725.01 2281.73 44.50 o 2 10 1 192.08 205.68 27.74 o 3 10 1 860.94 891.49 46.28 o 4 10 1 283.92 272.39 35.18 o 5 10 1 4383.35 4185.60 270.18 o 6 10 1 1.78 11.52 63.51 o 7 10 1 4.04 8.16 90.51 o 8 10 1 0.81 -17.87 56.01 o 9 10 1 3251.44 3216.93 190.68 o -9 11 1 486.79 493.66 97.14 o -8 11 1 255.04 433.54 173.28 o -7 11 1 588.96 714.40 179.18 o -6 11 1 203.74 387.25 141.48 o -5 11 1 2248.30 2164.34 120.98 o -4 11 1 15.93 -21.73 21.73 o -3 11 1 528.67 566.03 54.06 o -2 11 1 62.22 41.70 23.15 o -1 11 1 5987.93 5873.74 87.22 o 0 11 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