#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:45:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181091 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/71/2217166.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_2217166_Fobs loop_ _publ_author_name 'Shen-Tu, Chao' 'Li, Hai Yan' 'Ma, Xin Ju' 'Huang, Wei' 'Jin, Zhi Min' _publ_section_title ; N-Methylpiperazinediium pentachloridoantimonate(III) monohydrate ; _journal_coeditor_code LH2556 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m146 _journal_volume 64 _journal_year 2008 _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 106.765 _cell_angle_gamma 90.000 _cell_length_a 9.6000 _cell_length_b 7.9340 _cell_length_c 19.9660 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file lh2556Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y1m in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.88 _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 14747.14 15410.32 384.12 o 2 0 0 33554.64 27453.57 694.28 o 3 0 0 5639.09 6069.62 111.99 o 4 0 0 134.95 178.51 11.52 o 5 0 0 7031.72 7080.09 135.99 o 6 0 0 20223.21 20371.35 496.73 o 7 0 0 56.96 54.67 10.44 o 8 0 0 3208.96 3234.16 81.87 o 9 0 0 2262.37 2207.15 66.39 o 10 0 0 18.87 18.78 13.40 o 1 1 0 156.14 148.79 3.21 o 2 1 0 31.51 35.53 2.91 o 3 1 0 11668.38 12347.30 121.79 o 4 1 0 835.56 867.99 14.79 o 5 1 0 212.65 210.16 6.62 o 6 1 0 3624.76 3559.46 57.11 o 7 1 0 5.64 6.53 4.31 o 8 1 0 0.06 -0.38 4.22 o 9 1 0 1288.39 1276.16 41.77 o 10 1 0 111.20 112.88 16.07 o 0 2 0 15876.31 16131.87 331.71 o 1 2 0 1870.36 1991.31 22.67 o 2 2 0 5104.45 5189.71 53.77 o 3 2 0 14620.28 14988.78 146.84 o 4 2 0 2767.55 2877.23 34.15 o 5 2 0 7133.20 7278.10 98.87 o 6 2 0 11058.65 11095.69 146.35 o 7 2 0 19.56 24.89 6.03 o 8 2 0 3021.74 2937.43 54.39 o 9 2 0 143.42 122.23 15.69 o 10 2 0 363.36 347.68 25.07 o 1 3 0 3389.26 3521.22 47.67 o 2 3 0 3036.13 3242.02 40.12 o 3 3 0 13.87 12.75 2.52 o 4 3 0 455.06 458.46 10.75 o 5 3 0 937.80 873.20 18.49 o 6 3 0 900.01 841.26 22.27 o 7 3 0 2633.32 2579.79 54.64 o 8 3 0 99.66 90.09 13.63 o 9 3 0 279.30 289.50 22.20 o 10 3 0 9.05 19.54 9.54 o 0 4 0 14097.28 14518.57 246.25 o 1 4 0 4708.31 4848.67 65.35 o 2 4 0 2644.53 2662.99 36.37 o 3 4 0 5290.96 5258.65 63.50 o 4 4 0 41.05 51.82 4.85 o 5 4 0 340.11 302.35 20.84 o 6 4 0 1503.50 1487.71 31.27 o 7 4 0 5.67 5.91 7.27 o 8 4 0 3124.84 3149.15 138.13 o 9 4 0 1517.28 1460.43 96.92 o 1 5 0 7360.49 7467.44 97.74 o 2 5 0 206.51 198.29 8.67 o 3 5 0 1475.19 1451.77 28.66 o 4 5 0 1163.40 1210.42 29.97 o 5 5 0 2709.46 2713.30 54.57 o 6 5 0 25.47 29.32 7.36 o 7 5 0 266.34 272.62 28.46 o 8 5 0 1.14 7.76 7.44 o 9 5 0 223.76 230.08 21.86 o 0 6 0 1153.80 1118.81 40.71 o 1 6 0 159.21 146.53 9.44 o 2 6 0 3766.44 3655.85 51.48 o 3 6 0 5157.61 5149.18 75.09 o 4 6 0 2025.38 2012.52 53.38 o 5 6 0 399.26 412.55 19.21 o 6 6 0 479.43 447.97 20.88 o 7 6 0 98.95 125.56 16.21 o 8 6 0 223.97 264.24 26.01 o 1 7 0 257.34 284.31 13.40 o 2 7 0 1941.81 1868.12 34.04 o 3 7 0 5.95 2.36 4.66 o 4 7 0 652.65 640.13 24.72 o 5 7 0 7.97 18.61 7.15 o 6 7 0 457.99 424.99 20.98 o 7 7 0 913.35 1008.36 42.48 o 0 8 0 973.02 924.03 37.12 o 1 8 0 433.74 381.30 16.99 o 2 8 0 44.96 42.23 7.58 o 3 8 0 393.39 384.77 25.73 o 4 8 0 1.03 13.76 6.34 o 5 8 0 122.57 165.45 15.01 o 1 9 0 493.16 478.20 18.30 o 2 9 0 395.87 431.70 17.36 o 3 9 0 213.01 242.82 20.48 o -11 1 1 536.29 543.46 31.55 o -10 1 1 395.34 422.73 19.44 o -9 1 1 674.51 634.64 22.65 o -8 1 1 506.82 482.66 18.33 o -7 1 1 2027.89 1994.07 39.31 o -6 1 1 22191.40 22282.87 275.36 o -5 1 1 1638.01 1562.39 29.52 o -4 1 1 9979.71 9901.04 110.79 o -3 1 1 3898.22 3791.40 45.71 o -2 1 1 66.79 25.95 3.02 o -1 1 1 41947.25 37090.35 1071.42 o 0 1 1 20634.98 20083.96 467.91 o 1 1 1 11312.04 11801.73 137.93 o 2 1 1 17455.52 17819.39 318.48 o 3 1 1 8782.84 9125.68 144.29 o 4 1 1 745.97 700.67 14.53 o 5 1 1 13604.50 13896.39 154.10 o 6 1 1 1910.76 1738.02 55.53 o 7 1 1 2142.07 2185.41 42.58 o 8 1 1 3790.66 3692.40 172.02 o 9 1 1 242.75 250.93 20.35 o 10 1 1 821.84 782.82 42.65 o -10 2 1 20.71 27.16 7.94 o -9 2 1 32.68 39.63 8.18 o -8 2 1 1111.15 1040.69 37.64 o -7 2 1 725.32 721.30 21.51 o -6 2 1 53.01 52.79 6.74 o -5 2 1 0.91 -3.42 2.28 o -4 2 1 0.33 -1.04 4.13 o -3 2 1 3301.83 3404.68 42.46 o -2 2 1 4978.39 5209.05 53.86 o -1 2 1 1226.04 1305.86 15.88 o 0 2 1 3735.62 3966.82 50.23 o 1 2 1 8.03 16.39 6.42 o 2 2 1 883.94 945.98 14.77 o 3 2 1 5138.30 5067.49 58.68 o 4 2 1 623.06 627.48 12.71 o 5 2 1 1380.61 1295.38 25.41 o 6 2 1 1.10 5.16 7.37 o 7 2 1 76.67 74.33 17.27 o 8 2 1 1756.68 1699.38 52.08 o 9 2 1 126.83 121.42 15.75 o 10 2 1 6.95 6.72 8.64 o -10 3 1 93.59 102.12 16.14 o -9 3 1 3083.02 3080.29 70.43 o -8 3 1 932.85 901.05 26.14 o -7 3 1 3518.31 3512.75 59.29 o -6 3 1 3725.38 3769.16 52.55 o -5 3 1 1272.75 1244.55 22.88 o -4 3 1 1447.89 1383.01 20.05 o -3 3 1 18222.47 18161.26 177.57 o -2 3 1 764.22 802.08 14.33 o -1 3 1 10167.99 10334.22 112.03 o 0 3 1 10596.90 10706.26 128.51 o 1 3 1 944.69 1015.19 21.46 o 2 3 1 22790.66 23462.79 272.71 o 3 3 1 12695.63 13718.07 164.24 o 4 3 1 2021.65 1964.18 29.27 o 5 3 1 4349.60 4152.50 302.00 o 6 3 1 2335.87 2321.47 58.99 o 7 3 1 365.83 357.12 21.43 o 8 3 1 2710.81 2682.90 71.37 o 9 3 1 45.47 40.27 11.54 o 10 3 1 408.38 386.79 26.54 o -10 4 1 39.45 65.21 14.25 o -9 4 1 14.23 27.55 13.45 o -8 4 1 11.19 17.20 6.95 o -7 4 1 1283.42 1253.53 29.44 o -6 4 1 108.84 124.63 8.10 o -5 4 1 1504.29 1483.54 32.12 o -4 4 1 116.33 92.55 6.77 o -3 4 1 957.36 1022.62 16.57 o -2 4 1 2657.64 2675.55 32.69 o -1 4 1 8633.03 8638.81 108.19 o 0 4 1 1672.98 1661.49 28.39 o 1 4 1 3545.93 3620.14 51.34 o 2 4 1 6694.59 6754.71 78.80 o 3 4 1 1834.47 1826.96 31.42 o 4 4 1 471.62 423.54 18.36 o 5 4 1 1366.13 1294.73 38.69 o 6 4 1 287.72 310.94 19.52 o 7 4 1 356.22 359.26 22.37 o 8 4 1 314.47 262.21 20.26 o 9 4 1 813.43 834.88 38.03 o -9 5 1 814.25 836.44 38.70 o -8 5 1 872.69 924.85 38.57 o -7 5 1 97.39 105.38 15.29 o -6 5 1 1859.62 1841.06 42.94 o -5 5 1 78.67 93.99 9.68 o -4 5 1 3768.67 3786.22 64.55 o -3 5 1 6101.51 6101.35 82.98 o -2 5 1 1.20 8.63 4.60 o -1 5 1 2800.52 2852.87 44.93 o 0 5 1 946.24 925.33 20.81 o 1 5 1 57.41 74.79 6.48 o 2 5 1 5155.80 4969.40 87.44 o 3 5 1 6272.48 6338.78 98.99 o 4 5 1 394.88 360.33 13.11 o 5 5 1 4815.89 5044.81 87.05 o 6 5 1 399.97 340.96 21.23 o 7 5 1 338.69 371.10 23.76 o 8 5 1 524.81 538.66 43.30 o 9 5 1 164.09 198.76 37.00 o -8 6 1 115.84 125.04 21.10 o -7 6 1 1048.41 1097.13 34.39 o -6 6 1 7.33 13.54 6.77 o -5 6 1 2759.68 2710.83 56.72 o -4 6 1 473.80 442.65 19.15 o -3 6 1 377.83 350.46 19.21 o -2 6 1 424.67 401.18 13.23 o -1 6 1 1296.22 1298.82 27.74 o 0 6 1 63.05 63.39 6.80 o 1 6 1 3797.68 3719.07 57.62 o 2 6 1 757.42 726.98 18.21 o 3 6 1 783.96 815.27 21.94 o 4 6 1 1480.53 1500.28 38.15 o 5 6 1 9.84 28.03 7.44 o 6 6 1 1018.77 983.63 38.69 o 7 6 1 432.93 449.10 44.24 o 8 6 1 7.70 23.08 8.92 o -7 7 1 40.50 52.96 9.91 o -6 7 1 140.17 147.17 13.74 o -5 7 1 125.88 170.92 14.35 o -4 7 1 540.66 576.64 23.48 o -3 7 1 1984.40 1965.09 39.45 o -2 7 1 58.83 60.79 7.64 o -1 7 1 1747.28 1681.25 34.96 o 0 7 1 380.04 350.33 15.13 o 1 7 1 453.84 455.17 19.63 o 2 7 1 690.10 613.76 17.88 o 3 7 1 798.01 727.95 21.98 o 4 7 1 32.29 26.38 7.61 o 5 7 1 840.99 841.11 29.70 o 6 7 1 90.65 82.69 14.18 o 7 7 1 1.25 18.55 16.47 o -5 8 1 302.05 306.76 18.15 o -4 8 1 1144.74 1213.19 37.14 o -3 8 1 2.17 5.95 6.35 o -2 8 1 1034.30 1067.09 25.97 o -1 8 1 94.92 91.16 11.66 o 0 8 1 604.76 600.44 20.80 o 1 8 1 2004.37 1911.43 40.66 o 2 8 1 302.20 282.85 13.54 o 3 8 1 254.88 279.97 17.48 o 4 8 1 52.77 72.48 10.76 o 5 8 1 17.21 38.85 10.06 o -3 9 1 206.44 191.61 16.64 o -2 9 1 111.44 123.77 13.58 o -1 9 1 83.62 67.29 10.09 o 0 9 1 4.21 12.59 5.69 o 1 9 1 76.74 77.40 9.60 o 2 9 1 125.47 123.13 11.28 o 3 9 1 381.49 365.11 23.61 o -11 0 2 21.31 51.24 13.04 o -10 0 2 1883.51 1942.82 62.98 o -9 0 2 921.25 870.19 37.37 o -8 0 2 584.53 604.35 28.74 o -7 0 2 3547.35 3489.20 81.62 o -6 0 2 10211.26 10265.31 191.04 o -5 0 2 3748.37 3728.36 78.62 o -4 0 2 12369.75 12577.40 264.57 o -3 0 2 6270.37 6540.19 93.45 o -2 0 2 197.65 185.32 5.28 o -1 0 2 33575.41 35518.27 1178.01 o 0 0 2 6208.47 6025.04 172.65 o 1 0 2 8161.42 9163.74 214.53 o 2 0 2 7132.39 6732.67 164.14 o 3 0 2 277.34 300.96 17.95 o 4 0 2 1250.27 1137.63 43.65 o 5 0 2 4265.91 4490.96 127.94 o 6 0 2 6.27 9.63 8.30 o 7 0 2 9187.22 9691.81 257.60 o 8 0 2 8726.06 8736.47 241.44 o 9 0 2 9.14 3.49 10.29 o 10 0 2 647.66 695.90 50.34 o -11 1 2 18.30 26.35 7.85 o -10 1 2 2.73 14.47 6.47 o -9 1 2 161.09 148.30 11.96 o -8 1 2 58.90 61.18 7.92 o -7 1 2 700.32 684.92 20.45 o -6 1 2 253.58 274.61 13.89 o -5 1 2 294.89 261.12 8.58 o -4 1 2 2589.59 2565.93 34.29 o -3 1 2 749.09 795.19 13.47 o -2 1 2 1044.16 1061.76 17.36 o -1 1 2 1529.46 1624.58 25.10 o 0 1 2 763.36 744.29 13.03 o 1 1 2 380.66 325.19 24.39 o 2 1 2 15101.85 16373.28 295.70 o 3 1 2 1595.61 1727.89 29.92 o 4 1 2 67.15 79.52 10.33 o 5 1 2 6622.53 6667.08 99.00 o 6 1 2 49.05 48.50 8.83 o 7 1 2 235.24 215.17 16.77 o 8 1 2 962.43 934.39 36.98 o 9 1 2 69.38 55.98 12.31 o 10 1 2 1.27 2.10 8.17 o -10 2 2 184.86 172.82 13.77 o -9 2 2 1067.24 1041.46 29.45 o -8 2 2 0.56 2.61 5.06 o -7 2 2 7173.32 7132.80 101.87 o -6 2 2 5612.82 5669.91 71.58 o -5 2 2 8153.06 8205.41 95.83 o -4 2 2 29253.33 29828.59 550.63 o -3 2 2 4422.63 4489.07 47.96 o -2 2 2 482.50 539.02 8.79 o -1 2 2 682.48 572.10 9.58 o 0 2 2 9279.42 9666.25 114.32 o 1 2 2 29182.85 29519.99 321.21 o 2 2 2 75074.89 75013.84 1041.05 o 3 2 2 23.08 30.21 4.21 o 4 2 2 8597.72 9007.77 128.11 o 5 2 2 2706.38 2743.54 47.27 o 6 2 2 113.03 110.82 12.22 o 7 2 2 4086.75 4023.71 160.85 o 8 2 2 2157.81 2045.56 59.40 o 9 2 2 236.48 245.64 20.62 o 10 2 2 619.02 617.34 33.99 o -10 3 2 135.97 140.56 14.68 o -9 3 2 82.03 92.56 10.92 o -8 3 2 1681.96 1672.29 37.12 o -7 3 2 5111.79 5088.48 68.20 o -6 3 2 116.54 98.29 7.00 o -5 3 2 50.33 47.13 4.81 o -4 3 2 8163.88 8285.06 86.12 o -3 3 2 4210.29 4191.12 46.41 o -2 3 2 128.07 130.08 4.25 o -1 3 2 9263.30 9734.05 97.05 o 0 3 2 152.45 165.95 6.61 o 1 3 2 6122.79 6219.55 73.53 o 2 3 2 141.73 121.36 6.16 o 3 3 2 1664.73 1741.20 28.81 o 4 3 2 1.07 9.83 4.13 o 5 3 2 658.81 601.95 24.51 o 6 3 2 1228.89 1232.39 106.48 o 7 3 2 81.36 82.99 12.84 o 8 3 2 42.25 64.69 12.61 o 9 3 2 6.83 6.11 7.57 o 10 3 2 6.34 12.65 9.48 o -10 4 2 707.81 701.62 35.72 o -9 4 2 1791.52 1829.75 52.09 o -8 4 2 211.13 190.37 12.80 o -7 4 2 3514.05 3504.97 57.91 o -6 4 2 781.95 759.41 18.55 o -5 4 2 1.02 8.79 4.33 o -4 4 2 3775.43 3831.95 50.63 o -3 4 2 3410.26 3564.03 41.70 o -2 4 2 7637.47 7578.45 73.12 o -1 4 2 28737.26 29454.86 309.25 o 0 4 2 8947.59 9359.88 116.41 o 1 4 2 4192.70 4397.01 60.67 o 2 4 2 3484.98 3606.14 46.83 o 3 4 2 3980.60 4142.46 58.94 o 4 4 2 4010.09 3940.06 160.24 o 5 4 2 4176.98 4359.77 93.44 o 6 4 2 1125.81 1071.48 37.93 o 7 4 2 3055.66 3059.57 105.64 o 8 4 2 1583.36 1550.51 59.72 o 9 4 2 233.14 251.06 21.23 o -9 5 2 62.22 57.86 13.48 o -8 5 2 126.18 118.95 12.33 o -7 5 2 469.34 475.98 20.42 o -6 5 2 1029.24 944.55 28.41 o -5 5 2 2698.14 2635.66 52.74 o -4 5 2 5.34 7.20 4.85 o -3 5 2 105.36 103.97 7.46 o -2 5 2 2905.89 2872.95 41.17 o -1 5 2 150.72 133.41 8.20 o 0 5 2 5676.08 5678.81 77.51 o 1 5 2 2.11 3.26 3.33 o 2 5 2 2102.70 1945.81 31.18 o 3 5 2 1698.49 1772.81 33.00 o 4 5 2 1905.30 1850.00 34.64 o 5 5 2 1.75 9.30 7.12 o 6 5 2 222.56 184.01 17.39 o 7 5 2 0.87 6.11 7.44 o 8 5 2 566.41 596.53 31.62 o -8 6 2 0.40 14.89 7.19 o -7 6 2 1628.66 1651.78 43.47 o -6 6 2 1155.24 1083.98 32.78 o -5 6 2 763.83 719.92 25.20 o -4 6 2 2196.88 2161.77 51.75 o -3 6 2 910.74 872.90 19.87 o -2 6 2 211.40 195.27 13.51 o -1 6 2 1872.88 1833.60 34.80 o 0 6 2 2.85 7.90 3.87 o 1 6 2 371.61 337.10 15.52 o 2 6 2 1346.26 1235.43 27.97 o 3 6 2 560.52 561.65 18.02 o 4 6 2 3477.42 3498.73 67.74 o 5 6 2 2748.75 2768.83 72.25 o 6 6 2 13.19 20.87 8.51 o 7 6 2 7.26 13.30 9.48 o 8 6 2 27.17 53.03 19.49 o -7 7 2 160.05 200.80 15.89 o -6 7 2 273.74 275.81 16.98 o -5 7 2 957.19 954.42 31.24 o -4 7 2 13.24 6.86 9.47 o -3 7 2 1115.25 1086.94 24.52 o -2 7 2 645.54 645.65 18.64 o -1 7 2 5.73 9.76 5.46 o 0 7 2 2943.48 2916.53 50.85 o 1 7 2 3382.08 3255.01 55.10 o 2 7 2 69.37 74.61 8.10 o 3 7 2 1071.09 1027.31 26.84 o 4 7 2 18.48 18.21 7.30 o 5 7 2 757.18 790.22 35.10 o 6 7 2 847.76 859.67 40.48 o 7 7 2 197.22 227.56 22.16 o -6 8 2 52.31 87.81 12.96 o -5 8 2 0.27 10.43 5.33 o -4 8 2 209.24 216.37 15.68 o -3 8 2 63.58 74.67 12.97 o -2 8 2 500.56 473.75 17.12 o -1 8 2 1427.97 1354.52 32.36 o 0 8 2 321.94 300.30 19.84 o 1 8 2 1.09 2.11 4.97 o 2 8 2 96.99 90.80 9.39 o 3 8 2 7.59 9.75 8.75 o 4 8 2 429.08 417.64 21.24 o 5 8 2 413.34 576.47 138.37 o -3 9 2 63.70 101.45 13.22 o -2 9 2 161.30 169.70 21.80 o -1 9 2 88.98 99.96 10.98 o 0 9 2 617.66 552.79 24.54 o 1 9 2 337.42 373.07 18.03 o 2 9 2 25.08 35.51 7.71 o -11 1 3 544.31 540.13 22.80 o -10 1 3 3289.46 3241.62 61.61 o -9 1 3 1122.22 1090.41 29.65 o -8 1 3 187.84 179.05 11.85 o -7 1 3 4862.08 4837.80 73.85 o -6 1 3 223.36 204.48 8.01 o -5 1 3 21359.26 21417.70 230.74 o -4 1 3 23675.04 23987.57 362.10 o -3 1 3 346.39 314.99 6.03 o -2 1 3 9104.54 9107.48 98.68 o -1 1 3 20985.83 20189.34 378.38 o 0 1 3 188.62 206.42 5.69 o 1 1 3 48935.47 48795.17 687.81 o 2 1 3 28688.30 30226.85 401.81 o 3 1 3 596.19 580.13 26.52 o 4 1 3 12332.53 12093.80 168.45 o 5 1 3 448.13 474.39 16.84 o 6 1 3 4318.23 4339.14 92.40 o 7 1 3 6167.95 6065.90 124.46 o 8 1 3 737.03 670.47 31.32 o 9 1 3 1095.65 1084.43 43.10 o 10 1 3 995.56 946.28 49.18 o -11 2 3 6.11 6.41 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