#------------------------------------------------------------------------------ #$Date: 2016-06-25 11:42:02 +0300 (Sat, 25 Jun 2016) $ #$Revision: 183932 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500038.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500038 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.6180 _cell_length_b 9.9450 _cell_length_c 7.2190 _exptl_crystal_F_000 375.97 _reflns_d_resolution_high 0.7741 _cod_data_source_file vmmw65f.fcf _cod_data_source_block vmmw65f _shelx_title ' VMMW65F 3 octobre 2008 C2221' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.30 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, 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' '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 0 971.22 997.62 64.14 o 4 0 0 1483.21 1356.17 138.67 o 6 0 0 1888.59 1834.65 208.11 o 8 0 0 417.38 361.48 55.95 o 1 1 0 1825.04 1974.56 185.94 o 3 1 0 8102.46 7126.16 554.63 o 5 1 0 13.42 0.02 34.17 o 7 1 0 1402.12 1402.89 171.91 o 9 1 0 243.06 260.96 41.40 o 0 2 0 273.58 241.41 19.10 o 2 2 0 726.54 649.57 46.87 o 4 2 0 1641.93 1558.26 54.64 o 6 2 0 3.83 12.36 39.18 o 8 2 0 221.70 278.88 49.70 o 1 3 0 459.85 430.55 39.18 o 3 3 0 41.13 50.49 45.09 o 5 3 0 35.27 35.67 35.12 o 7 3 0 0.06 20.24 41.21 o 9 3 0 15.82 57.59 59.49 o 0 4 0 1310.89 1309.19 111.34 o 2 4 0 12722.45 13454.65 1457.75 o 4 4 0 691.62 677.07 59.53 o 6 4 0 511.08 462.29 63.34 o 8 4 0 101.47 133.66 42.10 o 1 5 0 3838.46 3853.35 299.88 o 3 5 0 472.57 444.70 47.50 o 5 5 0 2069.81 2063.95 213.18 o 7 5 0 59.08 21.94 44.54 o 9 5 0 361.49 179.01 135.27 o 0 6 0 1955.16 1888.66 167.58 o 2 6 0 470.54 474.32 28.92 o 4 6 0 972.84 920.68 66.79 o 6 6 0 1705.12 1627.62 164.30 o 8 6 0 670.56 708.27 48.50 o 1 7 0 341.39 334.67 30.26 o 3 7 0 1359.27 1421.76 148.23 o 5 7 0 20.53 50.58 52.04 o 7 7 0 977.20 941.79 131.61 o 0 8 0 79.04 97.71 82.12 o 2 8 0 469.51 563.55 35.54 o 4 8 0 196.78 162.76 68.79 o 6 8 0 550.25 523.69 112.23 o 1 9 0 411.57 380.09 35.34 o 3 9 0 1.78 21.95 39.67 o 5 9 0 15.01 37.53 43.53 o 7 9 0 23.69 0.02 51.75 o 0 10 0 11.76 57.98 33.42 o 2 10 0 218.53 186.57 36.06 o 4 10 0 235.95 258.11 38.31 o 6 10 0 722.48 702.71 62.38 o 1 11 0 590.08 629.92 42.72 o 3 11 0 227.59 228.21 39.96 o 5 11 0 1346.74 1213.25 61.43 o 0 12 0 393.84 397.28 51.98 o 2 12 0 865.86 789.66 150.12 o 2 0 1 4176.29 4153.28 182.80 o 4 0 1 864.58 906.99 56.29 o 6 0 1 145.44 59.26 39.74 o 8 0 1 2.41 29.90 46.05 o -9 1 1 352.07 372.05 62.47 o -7 1 1 343.86 384.33 50.44 o -5 1 1 1877.74 2017.74 75.00 o -3 1 1 584.18 626.26 43.88 o -1 1 1 66.02 64.75 28.12 o 1 1 1 63.99 123.22 28.22 o 3 1 1 635.24 553.14 39.02 o 5 1 1 1889.71 1840.00 73.52 o 7 1 1 340.97 279.50 51.00 o 9 1 1 354.29 386.98 61.39 o -8 2 1 407.67 471.65 61.27 o -6 2 1 531.80 638.68 53.70 o -4 2 1 2668.42 2738.04 83.79 o -2 2 1 3367.02 3584.01 67.60 o 0 2 1 3537.85 3960.04 336.18 o 2 2 1 3352.08 3079.55 65.06 o 4 2 1 2619.35 2190.80 71.05 o 6 2 1 565.16 517.83 53.60 o 8 2 1 386.85 337.03 57.11 o -9 3 1 472.40 544.94 67.02 o -7 3 1 3036.99 3260.57 110.09 o -5 3 1 196.46 199.90 44.19 o -3 3 1 4903.69 5279.93 89.25 o -1 3 1 1785.53 1855.49 56.11 o 1 3 1 1635.94 1422.56 52.70 o 3 3 1 4865.40 4520.97 84.19 o 5 3 1 190.67 195.09 44.11 o 7 3 1 3011.09 2718.11 102.81 o 9 3 1 486.04 439.01 64.94 o -8 4 1 43.40 82.19 67.48 o -6 4 1 2207.87 2471.08 94.31 o -4 4 1 2395.37 2624.36 57.45 o -2 4 1 689.86 888.34 57.85 o 0 4 1 12950.34 13329.27 676.85 o 2 4 1 606.66 596.63 41.68 o 4 4 1 2281.24 2239.82 75.99 o 6 4 1 2171.09 1907.49 85.33 o 8 4 1 60.80 27.62 64.74 o -7 5 1 24.32 42.35 62.74 o -5 5 1 261.16 278.99 49.10 o -3 5 1 1722.90 1926.44 71.06 o -1 5 1 1273.67 1406.50 57.98 o 1 5 1 1285.41 1212.87 56.18 o 3 5 1 1708.92 1692.53 67.96 o 5 5 1 243.78 230.03 47.86 o 7 5 1 31.21 14.87 63.40 o -8 6 1 9.98 48.13 70.26 o -6 6 1 278.65 442.04 54.70 o -4 6 1 118.04 135.40 46.33 o -2 6 1 62.26 33.60 48.19 o 0 6 1 559.59 481.96 30.10 o 2 6 1 59.03 6.62 48.11 o 4 6 1 110.21 0.02 57.06 o 6 6 1 274.27 335.59 53.14 o 8 6 1 12.13 0.02 69.14 o -7 7 1 75.84 0.02 66.76 o -5 7 1 1413.35 1606.50 98.22 o -3 7 1 244.93 345.52 48.80 o -1 7 1 535.56 623.52 48.71 o 1 7 1 556.36 578.98 46.71 o 3 7 1 220.95 270.49 46.48 o 5 7 1 1378.64 1239.37 75.62 o 7 7 1 86.50 204.38 56.72 o -6 8 1 127.43 0.02 65.97 o -4 8 1 1283.07 1305.52 66.07 o -2 8 1 3592.24 3943.52 106.20 o 0 8 1 283.58 216.39 106.27 o 2 8 1 3525.66 3395.72 100.09 o 4 8 1 1221.19 1222.92 90.85 o 6 8 1 109.86 0.02 65.83 o -5 9 1 935.65 1014.92 75.69 o -3 9 1 288.73 329.97 53.66 o -1 9 1 3055.41 3235.65 103.91 o 1 9 1 2991.89 2647.01 97.21 o 3 9 1 275.66 300.50 52.14 o 5 9 1 948.91 1056.02 78.99 o -6 10 1 566.90 690.88 73.99 o -4 10 1 94.08 212.44 52.68 o -2 10 1 230.76 253.43 54.42 o 0 10 1 1045.75 983.51 119.50 o 2 10 1 256.96 242.99 52.02 o 4 10 1 101.68 150.72 52.58 o 6 10 1 585.01 450.26 68.62 o -3 11 1 137.77 163.21 56.24 o -1 11 1 40.16 118.06 53.03 o 1 11 1 43.69 83.73 62.38 o 3 11 1 141.76 165.74 56.16 o -2 12 1 110.04 131.93 75.39 o 0 12 1 221.35 210.93 157.27 o 2 12 1 95.81 0.02 66.36 o 0 0 2 21402.81 20889.39 88.32 o 2 0 2 164.14 231.87 31.51 o 4 0 2 2219.67 2155.12 113.17 o 6 0 2 3052.17 2914.35 126.46 o 8 0 2 31.19 73.66 67.89 o -9 1 2 555.94 583.91 65.20 o -7 1 2 2216.38 2306.65 96.97 o -5 1 2 284.66 272.74 44.42 o -3 1 2 5670.07 5834.75 91.38 o -1 1 2 5842.94 6209.22 78.59 o 1 1 2 6140.35 6226.50 78.59 o 3 1 2 5777.72 5104.08 87.62 o 5 1 2 287.94 265.07 44.90 o 7 1 2 2270.72 1801.40 90.76 o 9 1 2 530.40 576.49 66.18 o -8 2 2 151.88 123.31 68.31 o -6 2 2 122.28 216.33 46.95 o -4 2 2 992.46 1065.80 68.75 o -2 2 2 550.94 556.89 41.16 o 0 2 2 364.95 295.56 60.14 o 2 2 2 555.26 543.12 41.94 o 4 2 2 1023.09 890.66 67.11 o 6 2 2 108.98 150.95 46.95 o 8 2 2 158.55 94.17 70.83 o -9 3 2 178.80 111.70 76.80 o -7 3 2 151.93 40.27 65.89 o -5 3 2 1047.73 1289.97 82.52 o -3 3 2 328.58 374.69 39.28 o -1 3 2 424.98 512.44 39.71 o 1 3 2 427.57 426.29 37.01 o 3 3 2 320.75 306.92 38.92 o 5 3 2 1035.98 903.40 69.96 o 7 3 2 154.05 0.02 61.50 o 9 3 2 181.78 250.42 59.86 o -8 4 2 609.44 713.76 66.02 o -6 4 2 99.12 79.41 47.91 o -4 4 2 618.93 781.52 60.05 o -2 4 2 2058.78 2271.52 69.57 o 0 4 2 439.92 493.57 46.40 o 2 4 2 2078.37 1950.98 67.74 o 4 4 2 597.44 585.98 47.64 o 6 4 2 100.35 129.95 47.91 o 8 4 2 614.37 433.73 63.36 o -7 5 2 564.89 604.79 60.88 o -5 5 2 3195.86 3551.49 103.99 o -3 5 2 1549.86 1824.31 72.33 o -1 5 2 2003.14 2127.55 71.42 o 1 5 2 1931.52 1818.35 67.20 o 3 5 2 1692.50 1496.88 71.40 o 5 5 2 3299.50 3241.19 102.16 o 7 5 2 538.50 368.61 57.66 o -8 6 2 493.61 466.80 67.26 o -6 6 2 1127.96 1075.61 75.74 o -4 6 2 1095.19 1210.89 85.99 o -2 6 2 1192.83 1263.00 79.78 o 0 6 2 2284.27 2282.66 59.93 o 2 6 2 1241.07 1053.53 65.01 o 4 6 2 1063.28 988.34 69.00 o 6 6 2 1187.38 1083.31 89.38 o 8 6 2 462.17 489.71 65.30 o -7 7 2 206.45 379.04 61.31 o -5 7 2 4.94 0.02 61.94 o -3 7 2 2099.41 2258.86 88.70 o -1 7 2 1354.35 1421.02 84.53 o 1 7 2 1349.96 1342.22 82.40 o 3 7 2 2142.80 1980.25 85.71 o 5 7 2 10.17 0.02 58.30 o 7 7 2 202.86 44.59 74.33 o -6 8 2 45.73 140.47 56.38 o -4 8 2 86.71 33.46 64.74 o -2 8 2 117.02 107.38 60.54 o 0 8 2 731.90 731.97 39.98 o 2 8 2 127.98 56.78 56.16 o 4 8 2 83.60 2.18 60.36 o 6 8 2 44.69 0.02 68.00 o -5 9 2 297.22 392.87 59.43 o -3 9 2 313.51 295.24 55.75 o -1 9 2 191.74 234.28 50.00 o 1 9 2 205.91 268.32 49.28 o 3 9 2 332.50 284.60 54.21 o 5 9 2 312.89 124.14 71.82 o -4 10 2 289.60 296.83 59.73 o -2 10 2 533.32 525.90 61.20 o 0 10 2 284.45 264.54 39.25 o 2 10 2 551.88 462.85 59.56 o 4 10 2 306.14 239.77 57.01 o -3 11 2 260.89 336.02 60.75 o -1 11 2 1622.43 1732.54 114.02 o 1 11 2 1655.71 1501.52 102.46 o 3 11 2 258.60 189.77 57.88 o -2 12 2 1283.19 1396.61 103.98 o 0 12 2 41.93 33.26 47.01 o 2 12 2 1273.63 1243.08 91.70 o 2 0 3 868.69 832.73 41.80 o 4 0 3 0.06 12.17 34.40 o 6 0 3 36.35 67.48 35.57 o 8 0 3 0.34 4.86 46.26 o -9 1 3 119.92 137.53 59.22 o -7 1 3 73.20 140.37 49.49 o -5 1 3 560.62 555.82 50.29 o -3 1 3 157.09 184.73 37.61 o -1 1 3 5312.21 5729.17 85.97 o 1 1 3 5246.56 5448.67 84.99 o 3 1 3 150.14 117.11 36.93 o 5 1 3 536.22 437.69 50.33 o 7 1 3 64.12 0.02 62.10 o 9 1 3 138.32 187.83 61.26 o -8 2 3 242.06 230.36 57.14 o -6 2 3 546.35 540.71 54.01 o -4 2 3 1634.81 1718.52 71.61 o -2 2 3 3834.06 3967.03 81.50 o 0 2 3 7343.84 7473.83 229.08 o 2 2 3 3873.94 3713.12 80.30 o 4 2 3 1542.01 1420.01 70.30 o 6 2 3 616.46 638.42 55.34 o 8 2 3 209.33 234.01 55.42 o -9 3 3 334.75 408.61 68.80 o -7 3 3 743.95 818.05 65.45 o -5 3 3 505.70 527.50 53.77 o -3 3 3 5753.50 6692.09 111.04 o -1 3 3 4043.36 4123.09 83.75 o 1 3 3 3910.46 3642.58 80.83 o 3 3 3 5877.16 5747.23 106.54 o 5 3 3 588.14 549.27 53.84 o 7 3 3 702.26 707.90 61.59 o 9 3 3 340.87 0.02 77.18 o -8 4 3 93.57 153.76 57.20 o -6 4 3 851.80 866.02 66.88 o -4 4 3 1349.33 1447.77 86.13 o -2 4 3 109.78 88.28 48.68 o 0 4 3 3019.44 3061.23 147.75 o 2 4 3 114.20 84.72 39.27 o 4 4 3 1299.64 1206.27 74.61 o 6 4 3 830.79 754.03 59.19 o 8 4 3 105.80 96.63 74.11 o -7 5 3 579.67 585.95 63.48 o -5 5 3 192.72 196.47 48.46 o -3 5 3 88.52 114.22 44.05 o -1 5 3 590.36 605.82 46.19 o 1 5 3 624.77 550.15 47.16 o 3 5 3 95.41 149.78 43.61 o 5 5 3 182.00 171.77 47.86 o 7 5 3 591.39 656.78 63.54 o -8 6 3 50.46 0.02 73.41 o -6 6 3 63.59 141.39 54.64 o -4 6 3 56.91 0.02 58.24 o -2 6 3 474.49 631.14 52.59 o 0 6 3 743.96 672.43 36.48 o 2 6 3 474.27 399.34 50.05 o 4 6 3 51.54 64.64 59.58 o 6 6 3 59.70 0.02 64.32 o 8 6 3 53.40 105.51 75.51 o -7 7 3 157.75 180.23 61.38 o -5 7 3 470.33 694.82 60.50 o -3 7 3 398.87 456.07 53.01 o -1 7 3 1909.77 2081.49 87.00 o 1 7 3 1984.54 1760.59 83.76 o 3 7 3 435.03 419.03 52.45 o 5 7 3 464.16 429.33 58.23 o 7 7 3 183.39 7.81 74.09 o -6 8 3 426.41 487.10 67.70 o -4 8 3 452.01 512.43 60.37 o -2 8 3 1297.72 1223.53 86.73 o 0 8 3 103.12 125.31 33.79 o 2 8 3 1276.34 1144.71 80.80 o 4 8 3 429.79 377.46 58.91 o 6 8 3 427.02 259.74 62.11 o -5 9 3 1238.27 1249.60 88.60 o -3 9 3 195.72 248.52 55.94 o -1 9 3 1035.09 1192.94 93.68 o 1 9 3 941.42 894.45 70.39 o 3 9 3 216.03 140.87 70.43 o 5 9 3 1275.24 1045.72 74.70 o -4 10 3 408.55 316.37 62.71 o -2 10 3 244.19 234.78 57.00 o 0 10 3 13.27 61.78 62.19 o 2 10 3 277.33 242.83 55.38 o 4 10 3 395.11 360.52 62.77 o -3 11 3 115.27 0.02 72.53 o -1 11 3 8.11 123.38 69.58 o 1 11 3 7.85 0.02 64.12 o 3 11 3 111.66 54.74 59.70 o 0 12 3 2.52 1.03 49.19 o 0 0 4 1169.50 1126.99 50.15 o 2 0 4 527.04 637.52 86.38 o 4 0 4 2214.24 2203.15 69.71 o 6 0 4 1007.17 1012.71 91.60 o 8 0 4 462.17 405.01 59.77 o -7 1 4 711.75 760.73 62.67 o -5 1 4 589.28 712.30 56.26 o -3 1 4 2157.80 2247.97 77.34 o -1 1 4 2079.29 2421.40 70.83 o 1 1 4 2206.14 2077.91 71.38 o 3 1 4 2104.50 2086.04 76.18 o 5 1 4 539.89 570.33 54.04 o 7 1 4 755.34 756.83 62.87 o -8 2 4 146.01 192.09 59.32 o -6 2 4 839.03 815.41 60.27 o -4 2 4 333.46 352.39 48.06 o -2 2 4 1961.28 2194.45 73.99 o 0 2 4 1365.58 1266.74 43.17 o 2 2 4 1884.13 2009.85 75.01 o 4 2 4 304.53 258.04 48.72 o 6 2 4 803.89 825.00 64.72 o 8 2 4 158.29 23.62 69.91 o -7 3 4 30.77 0.02 64.02 o -5 3 4 50.05 66.52 61.42 o -3 3 4 179.14 80.44 54.12 o -1 3 4 177.86 206.22 39.39 o 1 3 4 183.38 186.95 39.49 o 3 3 4 182.83 203.62 44.31 o 5 3 4 47.28 114.86 57.74 o 7 3 4 32.70 94.66 65.92 o -8 4 4 448.79 674.71 68.96 o -6 4 4 658.53 686.62 61.50 o -4 4 4 298.27 375.16 51.96 o -2 4 4 285.28 278.44 44.94 o 0 4 4 168.89 193.95 99.52 o 2 4 4 275.38 368.22 46.02 o 4 4 4 274.45 265.36 50.32 o 6 4 4 656.60 681.05 61.70 o 8 4 4 445.29 585.75 68.20 o -7 5 4 713.73 797.46 68.15 o -5 5 4 1046.90 1110.60 77.16 o -3 5 4 272.79 353.55 50.68 o -1 5 4 2565.06 2478.53 86.88 o 1 5 4 2447.68 2335.36 85.53 o 3 5 4 298.56 304.26 50.22 o 5 5 4 1062.60 990.94 67.99 o 7 5 4 678.18 722.43 67.45 o -6 6 4 362.00 123.12 74.58 o -4 6 4 2954.96 3349.87 107.92 o -2 6 4 1245.73 1424.69 91.20 o 0 6 4 1071.96 1033.64 105.51 o 2 6 4 1223.78 1242.86 81.27 o 4 6 4 2796.84 2698.28 101.90 o 6 6 4 391.55 310.55 58.29 o -7 7 4 224.50 232.03 65.27 o -5 7 4 160.04 145.24 57.08 o -3 7 4 1257.57 1545.55 97.38 o -1 7 4 367.80 319.54 51.57 o 1 7 4 330.73 289.63 50.40 o 3 7 4 1262.55 1351.43 94.10 o 5 7 4 148.03 209.65 56.42 o 7 7 4 217.32 187.06 63.39 o -6 8 4 43.75 19.05 73.17 o -4 8 4 92.72 168.49 54.48 o -2 8 4 153.56 50.18 62.71 o 0 8 4 514.15 502.37 55.15 o 2 8 4 163.80 134.62 50.30 o 4 8 4 100.19 0.02 66.41 o 6 8 4 47.94 0.02 70.39 o -5 9 4 42.86 0.02 74.59 o -3 9 4 232.62 287.54 57.86 o -1 9 4 4.07 27.90 64.54 o 1 9 4 6.61 0.02 63.08 o 3 9 4 228.75 276.15 58.00 o 5 9 4 42.77 0.02 68.82 o -4 10 4 295.70 403.98 66.81 o -2 10 4 730.31 699.87 67.69 o 0 10 4 446.52 456.74 74.55 o 2 10 4 689.93 660.31 65.11 o 4 10 4 281.11 295.47 63.97 o -1 11 4 762.29 910.31 75.36 o 1 11 4 785.45 722.48 69.57 o 2 0 5 63.51 26.18 37.91 o 4 0 5 18.57 30.21 39.39 o 6 0 5 3.09 26.60 43.50 o 8 0 5 27.80 20.29 52.16 o -7 1 5 341.30 124.94 73.54 o -5 1 5 436.91 528.83 54.81 o -3 1 5 43.87 102.39 57.18 o -1 1 5 1101.59 1205.14 77.20 o 1 1 5 1055.57 1035.31 75.64 o 3 1 5 32.09 4.92 54.13 o 5 1 5 418.10 432.47 52.25 o 7 1 5 330.94 475.73 61.35 o -8 2 5 900.04 1023.40 79.83 o -6 2 5 1775.52 2103.11 99.21 o -4 2 5 1574.06 1520.42 95.97 o -2 2 5 666.20 690.52 54.10 o 0 2 5 105.21 83.20 71.38 o 2 2 5 746.18 734.90 56.93 o 4 2 5 1483.69 1469.99 91.96 o 6 2 5 1823.49 1696.68 111.52 o 8 2 5 891.36 848.26 73.94 o -7 3 5 388.91 407.96 61.99 o -5 3 5 762.86 812.50 65.29 o -3 3 5 2343.90 2498.67 92.30 o -1 3 5 795.45 818.66 59.22 o 1 3 5 734.14 532.58 50.66 o 3 3 5 2440.28 2302.14 93.27 o 5 3 5 814.42 793.72 63.35 o 7 3 5 363.83 451.19 62.21 o -6 4 5 100.92 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