#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230898.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_2230898_Fobs loop_ _publ_author_name 'Peng, Cong-hu' _publ_section_title ; Bis(1-methylpiperazine-1,4-diium) tetrabromidocuprate(II) ; _journal_coeditor_code VN2014 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m967 _journal_volume 67 _journal_year 2011 _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 9.1933 _cell_length_b 10.3414 _cell_length_c 14.2546 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file vn2014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.80 _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 3507.91 3325.48 152.88 o 4 0 0 308.48 427.01 170.20 o 6 0 0 3517.47 3683.91 161.53 o 8 0 0 2475.10 3057.90 288.99 o 10 0 0 7971.58 8955.26 1001.24 o 2 1 0 13386.87 13533.28 548.35 o 3 1 0 299.73 347.24 21.04 o 4 1 0 11041.29 11120.14 325.63 o 5 1 0 1442.49 1337.15 59.35 o 6 1 0 9750.35 9324.76 445.38 o 7 1 0 1632.65 1759.42 97.04 o 8 1 0 590.04 671.35 65.39 o 9 1 0 695.18 712.88 105.90 o 10 1 0 798.25 1017.13 129.48 o 11 1 0 1161.69 1085.00 153.92 o 0 2 0 98.53 73.92 12.06 o 1 2 0 1444.77 1469.31 55.11 o 2 2 0 6636.78 7611.23 248.56 o 3 2 0 31904.64 32024.72 1047.85 o 4 2 0 413.77 408.71 28.53 o 5 2 0 14202.19 13495.01 501.62 o 6 2 0 6800.24 6464.86 257.54 o 7 2 0 3955.67 3499.07 205.64 o 8 2 0 616.61 687.67 96.31 o 9 2 0 357.16 311.39 63.97 o 10 2 0 367.62 466.91 95.69 o 11 2 0 179.16 194.23 84.73 o 1 3 0 8074.59 8565.87 151.69 o 2 3 0 7434.38 7398.68 138.77 o 3 3 0 579.64 547.70 24.85 o 4 3 0 7794.86 8015.27 260.63 o 5 3 0 468.49 454.31 39.83 o 6 3 0 3903.35 3665.22 167.80 o 7 3 0 928.95 995.97 86.39 o 8 3 0 4534.06 4380.64 247.72 o 9 3 0 12.36 177.80 57.48 o 10 3 0 153.98 272.38 92.69 o 11 3 0 9.35 362.80 104.87 o 0 4 0 438.84 443.83 26.70 o 1 4 0 1191.57 1360.06 33.58 o 2 4 0 7691.72 7911.96 189.07 o 3 4 0 26292.60 27301.65 758.96 o 4 4 0 404.50 399.38 32.72 o 5 4 0 897.23 897.17 57.52 o 6 4 0 1734.28 1871.24 104.50 o 7 4 0 11343.53 11565.67 596.79 o 8 4 0 176.27 188.20 58.73 o 9 4 0 553.41 529.24 80.28 o 10 4 0 117.67 136.17 73.88 o 11 4 0 156.76 271.53 105.36 o 1 5 0 937.99 943.00 38.60 o 2 5 0 9184.36 9063.56 230.51 o 3 5 0 2711.11 2854.87 92.89 o 4 5 0 550.05 494.89 53.68 o 5 5 0 190.23 233.72 44.46 o 6 5 0 19.18 36.25 35.90 o 7 5 0 918.70 961.94 86.73 o 8 5 0 1905.21 2243.58 163.23 o 9 5 0 284.64 404.41 78.26 o 10 5 0 1.00 -53.47 65.70 o 11 5 0 109.15 89.90 96.69 o 0 6 0 63559.95 73400.91 5391.60 o 1 6 0 3329.77 3528.41 104.49 o 2 6 0 3704.85 3937.83 118.37 o 3 6 0 996.22 1005.70 53.14 o 4 6 0 30.82 45.11 26.79 o 5 6 0 1255.78 1248.70 114.60 o 6 6 0 63.26 79.38 63.75 o 7 6 0 307.35 279.89 53.63 o 8 6 0 840.28 852.45 99.75 o 9 6 0 12.26 -1.68 52.55 o 10 6 0 2727.09 2521.72 266.54 o 1 7 0 32608.26 35938.85 1425.22 o 2 7 0 2024.73 2111.29 79.07 o 3 7 0 94.11 89.56 25.48 o 4 7 0 14.99 21.81 27.73 o 5 7 0 1166.04 1251.61 83.78 o 6 7 0 394.99 523.23 95.76 o 7 7 0 2908.75 2661.77 163.07 o 8 7 0 989.60 1037.38 104.04 o 9 7 0 844.77 840.87 133.38 o 10 7 0 66.50 -59.24 103.99 o 0 8 0 14635.51 15499.81 844.70 o 1 8 0 1028.51 1064.35 62.94 o 2 8 0 1576.50 1592.51 76.43 o 3 8 0 2995.77 3137.54 126.53 o 4 8 0 1488.46 1511.22 74.90 o 5 8 0 20398.99 19869.79 1020.45 o 6 8 0 0.59 -46.34 46.34 o 7 8 0 190.29 327.36 76.28 o 8 8 0 12.38 -73.71 73.71 o 9 8 0 42.03 78.07 103.14 o 1 9 0 1720.01 1917.45 104.33 o 2 9 0 2981.45 3157.79 143.28 o 3 9 0 1309.93 1381.51 80.01 o 4 9 0 10.91 1.00 35.59 o 5 9 0 720.18 741.88 93.54 o 6 9 0 772.40 729.80 106.10 o 7 9 0 816.20 866.06 131.70 o 8 9 0 163.26 190.02 149.40 o 0 10 0 5029.63 5534.76 377.08 o 1 10 0 610.12 689.34 60.90 o 2 10 0 342.69 412.46 49.32 o 3 10 0 2686.21 2859.37 155.05 o 4 10 0 2.71 103.24 62.78 o 5 10 0 147.60 26.79 64.08 o 6 10 0 161.17 156.70 76.22 o 7 10 0 2207.15 2103.26 308.82 o 1 11 0 143.51 71.86 56.53 o 2 11 0 519.19 491.34 79.21 o 3 11 0 387.52 483.86 80.81 o 4 11 0 743.83 623.13 119.33 o 5 11 0 0.68 27.89 81.24 o 6 11 0 1690.84 1795.99 373.68 o 0 12 0 398.19 460.23 161.39 o 1 12 0 457.46 478.32 82.07 o 2 12 0 2002.45 1988.24 183.54 o 3 12 0 171.92 155.08 91.12 o 4 12 0 2.22 17.74 79.09 o 5 12 0 22.35 -104.33 106.22 o 1 13 0 819.58 832.91 182.49 o 2 13 0 104.52 4.80 116.08 o 2 0 1 4315.31 4387.33 62.59 o 3 0 1 5605.05 5951.11 117.03 o 4 0 1 1447.94 1284.17 34.96 o 5 0 1 6257.48 6431.74 173.04 o 6 0 1 1622.83 1627.24 63.96 o 7 0 1 2988.98 3049.22 111.01 o 8 0 1 147.72 218.35 82.54 o 9 0 1 222.86 342.34 78.80 o 10 0 1 240.03 265.16 85.86 o 11 0 1 98.29 192.60 89.46 o -11 1 1 4.02 343.57 85.94 o -10 1 1 140.35 195.56 71.89 o -9 1 1 31.00 119.62 58.94 o -8 1 1 960.54 865.01 75.63 o -7 1 1 230.44 205.31 40.05 o -6 1 1 3849.90 4029.26 156.87 o -5 1 1 20177.19 18582.50 890.85 o -4 1 1 6552.82 6395.25 163.55 o -3 1 1 23072.85 24173.23 624.95 o -2 1 1 6400.24 6560.32 276.98 o -1 1 1 7340.55 7828.93 206.49 o 1 1 1 8770.21 8661.61 290.28 o 2 1 1 5729.85 6272.66 131.36 o 3 1 1 24130.27 23813.42 857.73 o 4 1 1 6929.89 6497.25 142.92 o 5 1 1 20325.02 18748.70 730.29 o 6 1 1 3529.66 3277.40 125.92 o 7 1 1 199.50 244.81 37.00 o 8 1 1 983.82 995.57 80.71 o 9 1 1 40.09 44.56 70.58 o 10 1 1 117.68 151.73 82.44 o 11 1 1 3.93 -0.57 87.21 o -11 2 1 301.97 302.21 130.67 o -10 2 1 248.71 292.84 83.56 o -9 2 1 1447.06 1512.85 120.60 o -8 2 1 1381.67 1500.82 117.99 o -7 2 1 1512.93 1288.93 101.63 o -6 2 1 7121.04 7203.55 298.44 o -5 2 1 10753.36 10310.01 382.19 o -4 2 1 11539.77 11096.26 358.21 o -3 2 1 5886.04 6174.17 191.96 o -2 2 1 39577.86 36797.32 1111.03 o -1 2 1 3201.95 3542.69 175.72 o 0 2 1 2093.58 2113.96 37.43 o 1 2 1 3733.20 3773.21 78.57 o 2 2 1 40934.87 38838.38 1014.99 o 3 2 1 6248.15 6356.57 123.01 o 4 2 1 11956.30 11611.01 365.83 o 5 2 1 11052.83 11097.38 407.27 o 6 2 1 7134.15 7689.34 316.89 o 7 2 1 1517.09 1281.03 93.79 o 8 2 1 1265.40 1341.04 123.89 o 9 2 1 1366.62 1439.74 118.04 o 10 2 1 308.58 308.43 85.17 o 11 2 1 249.40 295.51 108.11 o -11 3 1 21.57 -41.47 65.73 o -10 3 1 1705.16 1580.03 170.86 o -9 3 1 58.72 420.35 67.23 o -8 3 1 5682.68 6071.96 322.42 o -7 3 1 2937.90 2811.98 153.29 o -6 3 1 3290.77 3175.45 146.37 o -5 3 1 3957.52 3725.11 147.13 o -4 3 1 6990.45 7217.24 240.93 o -3 3 1 2143.88 2087.49 46.19 o -2 3 1 35806.75 34974.01 1101.60 o -1 3 1 6698.90 7180.22 175.50 o 0 3 1 55132.13 55002.05 1513.55 o 1 3 1 6527.15 7358.61 116.47 o 2 3 1 34798.46 34371.41 776.32 o 3 3 1 2241.91 2241.07 45.90 o 4 3 1 6932.68 7352.29 246.26 o 5 3 1 3806.39 3595.81 150.36 o 6 3 1 3343.08 3338.50 155.13 o 7 3 1 2868.04 2844.09 154.41 o 8 3 1 5775.37 6064.21 347.11 o 9 3 1 52.67 24.13 59.09 o 10 3 1 1654.65 1435.91 152.74 o 11 3 1 26.76 57.61 65.21 o -11 4 1 102.94 24.48 78.82 o -10 4 1 174.42 119.80 77.62 o -9 4 1 265.69 343.51 69.23 o -8 4 1 3378.61 3496.48 216.27 o -7 4 1 4219.32 4230.57 222.13 o -6 4 1 3445.03 3683.67 177.00 o -5 4 1 4759.94 4573.07 183.08 o -4 4 1 4599.58 4369.49 148.13 o -3 4 1 16422.53 16566.75 427.48 o -2 4 1 6067.00 6088.32 181.24 o -1 4 1 657.54 728.49 34.92 o 0 4 1 15955.09 16642.61 734.95 o 1 4 1 525.63 579.29 23.59 o 2 4 1 5942.77 6355.02 127.94 o 3 4 1 16292.64 17092.07 431.71 o 4 4 1 4589.81 4503.97 107.93 o 5 4 1 4617.93 4605.92 190.42 o 6 4 1 3443.26 3591.91 172.74 o 7 4 1 4024.05 3928.70 214.48 o 8 4 1 3492.53 3653.97 219.46 o 9 4 1 321.71 315.10 68.17 o 10 4 1 170.21 176.83 93.31 o 11 4 1 125.30 129.74 76.90 o -11 5 1 153.94 210.66 116.34 o -10 5 1 587.30 729.33 125.29 o -9 5 1 117.46 301.84 104.01 o -8 5 1 536.76 588.66 80.51 o -7 5 1 470.41 438.28 58.26 o -6 5 1 5779.80 5681.21 262.01 o -5 5 1 23538.57 23110.20 1054.30 o -4 5 1 6561.94 6328.69 162.50 o -3 5 1 11611.85 12459.65 345.57 o -2 5 1 4965.11 5058.27 147.68 o -1 5 1 3595.55 3590.52 90.89 o 0 5 1 2535.82 2631.52 69.58 o 1 5 1 3465.87 3673.58 94.32 o 2 5 1 5230.80 5345.83 131.80 o 3 5 1 10864.85 11640.67 321.56 o 4 5 1 6271.95 5957.48 186.26 o 5 5 1 23689.08 23879.05 1057.04 o 6 5 1 6104.09 6063.39 279.22 o 7 5 1 559.90 434.67 60.36 o 8 5 1 543.14 598.89 82.21 o 9 5 1 134.50 136.15 57.55 o 10 5 1 603.83 668.27 106.30 o 11 5 1 131.47 302.86 122.33 o -10 6 1 72.76 264.03 151.92 o -9 6 1 178.63 264.05 73.74 o -8 6 1 20.85 76.88 48.95 o -7 6 1 898.85 797.81 73.61 o -6 6 1 2638.23 2462.80 136.02 o -5 6 1 5456.60 5523.98 244.76 o -4 6 1 4256.24 4258.41 138.16 o -3 6 1 2237.38 2333.13 75.80 o -2 6 1 7046.13 7274.45 236.12 o -1 6 1 7813.18 8425.91 256.17 o 0 6 1 11247.31 12214.27 360.76 o 1 6 1 7978.04 8773.54 256.90 o 2 6 1 6643.40 6892.71 184.31 o 3 6 1 2244.48 2351.89 96.69 o 4 6 1 4006.74 4065.54 128.51 o 5 6 1 5191.01 5306.65 259.98 o 6 6 1 2653.58 2567.02 142.45 o 7 6 1 868.10 785.25 83.08 o 8 6 1 31.62 39.91 51.43 o 9 6 1 165.40 162.93 69.57 o 10 6 1 70.42 -21.25 77.06 o -10 7 1 344.86 306.59 208.84 o -9 7 1 378.78 442.11 88.88 o -8 7 1 1130.75 1115.42 138.66 o -7 7 1 132.04 102.57 48.85 o -6 7 1 332.79 380.52 56.78 o -5 7 1 1776.44 1738.67 100.55 o -4 7 1 216.87 201.85 31.17 o -3 7 1 332.70 375.02 34.87 o -2 7 1 1819.91 1795.99 81.33 o -1 7 1 6213.44 6237.82 209.41 o 0 7 1 3226.15 3610.84 135.55 o 1 7 1 6257.46 6611.20 213.56 o 2 7 1 1823.07 1819.71 68.00 o 3 7 1 418.23 465.34 32.58 o 4 7 1 279.16 284.53 42.39 o 5 7 1 1517.90 1588.76 100.89 o 6 7 1 251.65 261.41 58.59 o 7 7 1 109.51 97.02 48.83 o 8 7 1 1195.80 1014.46 113.55 o 9 7 1 441.98 484.01 106.85 o 10 7 1 360.20 216.86 93.82 o -9 8 1 23.61 -28.60 120.32 o -8 8 1 71.07 40.33 64.91 o -7 8 1 177.83 152.78 53.34 o -6 8 1 487.13 471.14 73.07 o -5 8 1 1343.62 1350.81 111.94 o -4 8 1 2769.44 2929.31 127.34 o -3 8 1 28.82 35.46 32.09 o -2 8 1 6937.01 7283.81 314.99 o -1 8 1 586.61 555.72 55.20 o 0 8 1 10.53 40.83 30.02 o 1 8 1 573.68 623.69 46.69 o 2 8 1 7290.05 7750.71 264.69 o 3 8 1 19.11 45.54 26.51 o 4 8 1 3210.19 3123.43 123.66 o 5 8 1 1338.63 1282.89 89.49 o 6 8 1 609.45 678.36 74.43 o 7 8 1 131.59 26.39 78.82 o 8 8 1 43.96 160.21 76.58 o 9 8 1 41.80 178.85 86.60 o -8 9 1 1091.86 1118.65 217.85 o -7 9 1 250.21 228.44 77.73 o -6 9 1 275.13 363.54 66.70 o -5 9 1 2193.38 2019.54 141.97 o -4 9 1 690.41 759.58 62.22 o -3 9 1 3429.99 3536.69 204.90 o -2 9 1 4911.02 4804.89 236.09 o -1 9 1 1107.66 1145.02 84.18 o 0 9 1 2550.50 2661.16 119.67 o 1 9 1 1129.99 1152.27 63.82 o 2 9 1 4781.30 4977.87 191.61 o 3 9 1 3528.30 3516.87 159.32 o 4 9 1 768.48 737.39 58.92 o 5 9 1 2108.26 2068.10 186.59 o 6 9 1 293.34 375.30 88.27 o 7 9 1 237.57 265.23 95.56 o 8 9 1 1053.07 1116.17 172.70 o -7 10 1 2005.27 2219.04 348.86 o -6 10 1 157.56 6.67 103.93 o -5 10 1 61.54 94.02 66.07 o -4 10 1 311.90 447.44 70.91 o -3 10 1 5351.77 5293.69 280.81 o -2 10 1 624.13 595.61 71.32 o -1 10 1 198.12 196.26 51.98 o 0 10 1 1353.49 1380.69 93.37 o 1 10 1 238.76 274.55 37.86 o 2 10 1 582.49 708.82 67.84 o 3 10 1 5272.40 5740.80 319.59 o 4 10 1 244.80 438.24 104.09 o 5 10 1 53.54 119.22 67.95 o 6 10 1 128.16 187.64 85.60 o 7 10 1 1969.75 1787.01 254.22 o -6 11 1 199.78 211.12 109.06 o -5 11 1 3347.28 3058.00 358.67 o -4 11 1 410.47 350.79 116.25 o -3 11 1 1548.07 1536.89 145.58 o -2 11 1 918.79 861.82 83.04 o -1 11 1 775.30 857.63 85.73 o 0 11 1 327.13 363.48 66.27 o 1 11 1 725.03 672.77 77.15 o 2 11 1 925.71 964.04 128.67 o 3 11 1 1530.97 1532.34 134.61 o 4 11 1 411.75 465.83 94.28 o 5 11 1 3371.35 3138.50 304.45 o 6 11 1 201.77 -50.01 98.96 o -5 12 1 1501.95 1381.53 242.72 o -4 12 1 291.67 486.72 126.31 o -3 12 1 166.87 274.55 111.26 o -2 12 1 916.20 988.05 142.85 o -1 12 1 1275.33 1540.48 182.04 o 0 12 1 414.30 347.98 115.01 o 1 12 1 1306.60 1472.40 174.47 o 2 12 1 849.23 940.54 142.09 o 3 12 1 156.06 250.52 85.28 o 4 12 1 308.42 251.75 106.05 o 5 12 1 1482.89 1354.37 234.18 o -2 13 1 85.88 -84.41 126.13 o -1 13 1 1575.81 1483.96 255.42 o 0 13 1 2773.38 2813.44 340.64 o 1 13 1 1642.77 1461.09 227.94 o 2 13 1 101.61 249.91 166.37 o 1 0 2 74794.77 58614.30 1898.85 o 2 0 2 26499.38 28776.35 821.48 o 3 0 2 633.91 671.10 23.72 o 4 0 2 10920.79 10977.68 275.75 o 5 0 2 1105.41 1062.37 40.80 o 6 0 2 115.68 70.93 21.66 o 7 0 2 549.18 502.18 38.01 o 8 0 2 104.78 176.84 56.67 o 9 0 2 1799.28 1944.64 174.43 o 10 0 2 1334.80 1440.60 149.92 o 11 0 2 1150.17 1346.70 179.41 o -11 1 2 150.52 88.87 83.49 o -10 1 2 3673.71 3533.25 302.14 o -9 1 2 48.36 30.68 54.92 o -8 1 2 7144.89 6919.18 335.29 o -7 1 2 758.39 839.46 59.69 o -6 1 2 86.06 96.08 19.00 o -5 1 2 4271.85 4229.59 135.64 o -4 1 2 2762.26 2834.66 83.70 o -3 1 2 6850.40 6888.32 211.51 o -2 1 2 28879.55 28789.37 741.97 o -1 1 2 1249.01 1347.81 34.41 o 0 1 2 49005.96 44275.43 610.30 o 1 1 2 1343.05 1409.97 37.48 o 2 1 2 30113.46 31334.85 596.87 o 3 1 2 6922.99 7233.55 153.00 o 4 1 2 2773.14 2794.39 80.13 o 5 1 2 4307.15 4184.54 125.47 o 6 1 2 92.05 141.76 18.04 o 7 1 2 733.76 793.65 70.18 o 8 1 2 7030.27 7327.76 350.91 o 9 1 2 51.44 107.75 63.30 o 10 1 2 3776.16 4134.80 333.58 o 11 1 2 151.81 191.47 81.72 o -11 2 2 204.94 392.94 103.19 o -10 2 2 34.81 -9.16 63.80 o -9 2 2 1021.35 1010.01 89.33 o -8 2 2 3166.20 2920.70 164.52 o -7 2 2 1479.62 1178.43 102.26 o -6 2 2 593.04 646.02 48.21 o -5 2 2 565.90 559.20 53.57 o -4 2 2 17175.71 17489.98 430.86 o -3 2 2 11055.01 12202.87 285.85 o -2 2 2 34314.85 35785.51 1441.87 o -1 2 2 13144.08 14347.57 718.06 o 0 2 2 5333.38 5568.36 74.24 o 1 2 2 13457.35 13894.29 321.96 o 2 2 2 34463.20 35041.13 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