#------------------------------------------------------------------------------ #$Date: 2017-07-29 08:49:00 +0300 (Sat, 29 Jul 2017) $ #$Revision: 199398 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108127.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_2108127 _cell_angle_alpha 77.217 _cell_angle_beta 74.884 _cell_angle_gamma 70.434 _cell_length_a 5.5872 _cell_length_b 6.6969 _cell_length_c 10.5753 _exptl_crystal_F_000 199.00 _reflns_d_resolution_high 0.7890 _cod_data_source_file ao50214sup5.hkl _cod_data_source_block 4 _shelx_title ' Co- in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 59.00 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 1 0 0 1055.81 1024.90 43.60 o 2 0 0 410.27 464.21 21.70 o 3 0 0 356.32 365.02 15.32 o 4 0 0 514.50 627.49 31.27 o 5 0 0 432.60 495.93 24.66 o 6 0 0 63.24 70.15 6.64 o -6 1 0 48.21 55.76 4.11 o -5 1 0 225.39 280.30 15.06 o -4 1 0 114.45 134.33 8.36 o -3 1 0 164.44 181.45 8.62 o -2 1 0 179.32 156.70 6.86 o -1 1 0 369.85 376.08 18.56 o 1 1 0 1417.41 1294.04 55.08 o 2 1 0 643.69 646.77 36.29 o 3 1 0 487.81 470.51 20.28 o 4 1 0 134.04 144.94 7.58 o 5 1 0 18.25 18.75 1.51 o 6 1 0 336.68 347.67 18.05 o -5 2 0 115.42 145.05 8.87 o -4 2 0 12.03 13.64 1.47 o -3 2 0 10.54 10.06 1.11 o -2 2 0 589.02 619.55 30.60 o -1 2 0 33.14 41.20 2.05 o 0 2 0 33.00 44.13 1.73 o 1 2 0 407.12 383.49 13.48 o 2 2 0 1761.21 1734.02 73.74 o 3 2 0 561.09 615.46 26.58 o 4 2 0 63.31 72.24 3.89 o 5 2 0 70.85 67.10 4.10 o 6 2 0 289.88 272.65 11.21 o -5 3 0 467.92 535.47 27.05 o -4 3 0 308.04 344.86 15.21 o -3 3 0 4.77 6.09 1.02 o -2 3 0 279.04 275.66 12.01 o -1 3 0 764.40 807.58 40.52 o 0 3 0 1428.60 1365.14 47.46 o 1 3 0 280.90 231.01 9.08 o 2 3 0 403.08 373.79 14.59 o 3 3 0 1240.55 1326.11 50.58 o 4 3 0 270.04 291.37 10.51 o 5 3 0 401.21 422.74 18.75 o 6 3 0 116.51 113.38 9.01 o -4 4 0 105.29 105.52 6.56 o -3 4 0 246.00 259.96 11.56 o -2 4 0 411.53 426.59 18.48 o -1 4 0 0.94 0.57 0.48 o 0 4 0 290.69 294.75 10.47 o 1 4 0 953.98 887.42 31.04 o 2 4 0 148.05 137.83 5.14 o 3 4 0 179.55 178.57 7.36 o 4 4 0 19.78 18.05 1.31 o 5 4 0 177.34 176.76 7.45 o 6 4 0 257.10 244.27 10.25 o -3 5 0 133.19 128.02 6.45 o -2 5 0 193.35 199.30 9.07 o -1 5 0 61.67 59.44 3.14 o 0 5 0 95.10 101.07 3.97 o 1 5 0 875.05 884.63 33.89 o 2 5 0 0.76 1.59 0.52 o 3 5 0 116.82 103.23 6.87 o 4 5 0 12.86 11.20 1.32 o 5 5 0 0.89 2.18 0.92 o 6 5 0 77.68 75.83 4.63 o -3 6 0 0.57 1.35 2.32 o -2 6 0 57.29 49.09 3.97 o -1 6 0 162.71 167.39 9.90 o 0 6 0 322.30 322.24 16.24 o 1 6 0 407.28 401.21 15.76 o 2 6 0 5.81 6.65 1.47 o 3 6 0 724.32 720.44 31.40 o 4 6 0 534.25 536.60 21.25 o 5 6 0 6.97 12.54 4.44 o -1 7 0 15.90 13.48 2.32 o 0 7 0 48.47 49.48 2.53 o 1 7 0 462.95 471.22 18.54 o 2 7 0 136.68 147.19 5.93 o 3 7 0 127.46 124.78 5.95 o 4 7 0 95.78 85.77 6.05 o 5 7 0 25.09 23.29 3.16 o 1 8 0 66.32 53.22 6.14 o 2 8 0 120.30 123.42 6.11 o 3 8 0 75.04 83.99 6.27 o -2 -8 1 59.46 62.58 4.66 o -1 -8 1 19.94 31.33 9.93 o -4 -7 1 122.87 130.84 8.17 o -3 -7 1 280.51 275.12 17.85 o -2 -7 1 70.61 76.77 3.66 o -1 -7 1 107.99 106.34 5.48 o 0 -7 1 0.91 0.23 1.03 o 1 -7 1 86.81 83.76 5.79 o -5 -6 1 9.84 10.01 2.05 o -4 -6 1 241.29 251.29 10.45 o -3 -6 1 479.25 501.84 22.23 o -2 -6 1 451.08 425.64 16.76 o -1 -6 1 5.03 4.95 0.85 o 0 -6 1 106.66 105.14 4.90 o 1 -6 1 91.85 87.95 4.58 o 2 -6 1 35.09 30.03 3.35 o -6 -5 1 42.49 44.33 5.73 o -5 -5 1 276.38 247.96 10.91 o -4 -5 1 254.24 250.47 10.81 o -3 -5 1 16.49 17.09 1.34 o -2 -5 1 1177.41 1187.84 41.41 o -1 -5 1 812.32 757.23 37.88 o 0 -5 1 63.58 65.38 2.98 o 1 -5 1 15.69 15.41 1.26 o 2 -5 1 34.59 32.38 2.11 o 3 -5 1 334.64 342.50 15.12 o -6 -4 1 30.20 29.75 3.46 o -5 -4 1 14.52 13.82 1.16 o -4 -4 1 438.63 457.81 17.99 o -3 -4 1 16.40 21.81 1.44 o -2 -4 1 264.28 273.24 9.81 o -1 -4 1 498.24 475.84 16.74 o 0 -4 1 5.51 4.75 0.54 o 1 -4 1 130.79 131.38 5.96 o 2 -4 1 24.88 26.25 1.65 o 3 -4 1 24.88 28.44 1.88 o 4 -4 1 68.09 73.67 4.04 o -6 -3 1 5.97 6.70 1.75 o -5 -3 1 12.73 11.06 1.84 o -4 -3 1 673.08 733.09 48.01 o -3 -3 1 1.19 0.63 0.45 o -2 -3 1 198.25 184.20 7.42 o -1 -3 1 1285.33 1174.73 44.85 o 0 -3 1 120.50 115.82 4.64 o 1 -3 1 516.20 514.18 22.05 o 2 -3 1 293.32 280.41 14.08 o 3 -3 1 180.89 192.11 8.50 o 4 -3 1 243.64 263.81 11.64 o 5 -3 1 288.23 312.42 13.89 o -6 -2 1 616.06 651.40 51.40 o -5 -2 1 82.50 79.58 5.26 o -4 -2 1 135.11 173.22 9.51 o -3 -2 1 494.49 561.33 29.93 o -2 -2 1 3003.13 2998.11 127.30 o -1 -2 1 1667.28 1548.70 53.61 o 0 -2 1 201.29 187.76 7.29 o 1 -2 1 883.69 821.70 34.98 o 2 -2 1 1168.71 1142.18 55.93 o 3 -2 1 373.14 391.80 19.55 o 4 -2 1 148.30 179.74 9.42 o 5 -2 1 339.83 417.78 19.32 o -6 -1 1 168.92 130.15 9.25 o -5 -1 1 2.02 1.25 1.21 o -4 -1 1 151.76 171.12 7.11 o -3 -1 1 575.41 673.63 29.14 o -2 -1 1 629.78 698.83 34.51 o -1 -1 1 9.68 6.34 0.92 o 0 -1 1 134.40 115.63 4.43 o 1 -1 1 1271.89 1182.26 71.17 o 2 -1 1 17.55 29.95 1.47 o 3 -1 1 8.01 7.71 0.80 o 4 -1 1 358.35 412.61 19.98 o 5 -1 1 203.22 253.03 11.30 o 6 -1 1 69.57 76.51 4.68 o -6 0 1 29.41 31.95 3.27 o -5 0 1 2.66 2.06 1.04 o -4 0 1 298.49 320.58 14.30 o -3 0 1 125.38 154.79 6.27 o -2 0 1 222.30 229.73 8.99 o 1 0 1 222.44 235.20 14.19 o 2 0 1 239.08 238.59 11.88 o 3 0 1 63.32 58.99 4.59 o 4 0 1 1302.44 1400.93 59.53 o 5 0 1 148.78 168.28 7.68 o 6 0 1 36.15 33.89 4.55 o -6 1 1 287.17 338.54 27.14 o -5 1 1 0.68 1.17 1.44 o -4 1 1 150.86 180.36 13.34 o -3 1 1 380.81 381.41 17.34 o -2 1 1 742.70 740.47 31.63 o 0 1 1 879.45 743.64 25.92 o 1 1 1 477.17 405.60 15.54 o 2 1 1 1534.76 1300.16 63.93 o 3 1 1 114.23 110.47 5.16 o 4 1 1 335.90 367.66 18.47 o 5 1 1 250.33 259.97 13.47 o 6 1 1 207.53 212.55 11.38 o -5 2 1 70.10 76.24 6.26 o -4 2 1 170.79 186.35 11.02 o -3 2 1 27.95 27.77 2.00 o -2 2 1 335.95 359.66 13.85 o -1 2 1 2901.10 2484.48 105.41 o 0 2 1 2812.57 2361.93 104.64 o 1 2 1 3.77 3.83 0.34 o 2 2 1 330.56 268.26 10.46 o 3 2 1 1.15 6.58 1.75 o 4 2 1 54.86 52.25 2.94 o 5 2 1 141.20 143.32 6.86 o 6 2 1 89.43 86.82 4.33 o -5 3 1 185.30 203.66 9.70 o -4 3 1 55.38 58.41 3.57 o -3 3 1 3.88 5.82 1.09 o -2 3 1 100.70 107.99 5.07 o -1 3 1 662.84 635.55 24.42 o 0 3 1 750.40 720.41 25.14 o 1 3 1 13.12 9.42 0.62 o 2 3 1 645.80 583.04 20.49 o 3 3 1 126.23 109.34 4.61 o 4 3 1 78.37 72.15 3.40 o 5 3 1 115.59 102.61 5.32 o 6 3 1 200.43 197.38 9.57 o -4 4 1 28.06 26.15 2.74 o -3 4 1 386.96 431.10 18.93 o -2 4 1 314.30 317.96 14.07 o -1 4 1 143.64 133.73 5.02 o 0 4 1 83.47 75.04 2.99 o 1 4 1 1372.14 1306.77 45.63 o 2 4 1 2167.89 2105.86 73.28 o 3 4 1 0.92 -0.49 1.12 o 4 4 1 119.77 110.14 6.34 o 5 4 1 646.08 575.17 22.42 o 6 4 1 397.10 383.25 17.60 o -3 5 1 207.14 216.05 10.44 o -2 5 1 73.88 71.37 4.52 o -1 5 1 151.39 162.62 7.34 o 0 5 1 158.88 164.15 6.16 o 1 5 1 157.00 141.01 5.92 o 2 5 1 460.32 445.53 15.92 o 3 5 1 22.06 15.46 2.12 o 4 5 1 88.50 92.51 4.38 o 5 5 1 296.59 304.77 12.41 o 6 5 1 27.64 20.32 1.71 o -3 6 1 39.88 39.59 4.16 o -2 6 1 4.10 4.14 1.97 o -1 6 1 146.05 132.37 6.43 o 0 6 1 270.17 272.94 13.85 o 1 6 1 16.97 17.49 1.31 o 2 6 1 173.98 177.08 7.44 o 3 6 1 82.90 83.93 3.62 o 4 6 1 0.97 1.91 1.13 o 5 6 1 17.59 20.72 2.04 o 6 6 1 10.89 15.38 3.13 o -1 7 1 18.93 17.66 2.55 o 0 7 1 603.70 592.26 23.10 o 1 7 1 139.21 138.48 5.61 o 2 7 1 177.14 177.28 6.92 o 3 7 1 189.54 176.07 6.89 o 4 7 1 35.93 39.02 3.38 o 5 7 1 107.46 103.74 10.78 o 1 8 1 86.79 82.18 5.46 o 2 8 1 59.83 64.64 3.86 o 3 8 1 159.23 163.18 9.75 o 4 8 1 35.08 29.93 4.35 o -4 -7 2 70.57 77.94 10.12 o -3 -7 2 142.51 156.93 11.18 o -2 -7 2 0.64 2.06 1.12 o -1 -7 2 1.75 1.77 1.12 o 0 -7 2 265.13 229.62 12.92 o 1 -7 2 332.52 301.10 16.10 o -5 -6 2 78.22 79.68 5.38 o -4 -6 2 185.86 179.92 7.90 o -3 -6 2 244.10 252.67 10.41 o -2 -6 2 33.13 31.40 3.20 o -1 -6 2 48.46 42.75 2.32 o 0 -6 2 56.20 57.03 2.75 o 1 -6 2 257.91 247.66 12.64 o 2 -6 2 62.56 56.58 4.29 o -5 -5 2 66.74 61.51 3.29 o -4 -5 2 118.41 115.02 5.29 o -3 -5 2 859.22 890.72 34.23 o -2 -5 2 248.84 276.34 12.23 o -1 -5 2 110.67 103.23 5.01 o 0 -5 2 20.24 18.84 1.19 o 1 -5 2 41.85 35.70 2.14 o 2 -5 2 512.02 507.44 21.99 o 3 -5 2 400.38 378.09 19.28 o -6 -4 2 22.37 18.94 1.95 o -5 -4 2 231.13 255.73 10.67 o -4 -4 2 339.83 358.42 14.32 o -3 -4 2 1108.53 1127.26 43.20 o -2 -4 2 100.54 94.65 4.18 o -1 -4 2 253.47 221.44 8.74 o 0 -4 2 775.66 757.63 29.08 o 1 -4 2 6.36 3.58 0.64 o 2 -4 2 54.98 53.93 2.80 o 3 -4 2 361.03 368.08 16.02 o 4 -4 2 140.11 142.47 6.73 o -6 -3 2 10.61 8.53 2.11 o -5 -3 2 332.27 363.30 18.88 o -4 -3 2 9.92 8.57 1.15 o -3 -3 2 160.41 180.96 7.48 o -2 -3 2 280.97 298.82 11.74 o -1 -3 2 94.69 67.19 2.86 o 0 -3 2 282.51 260.68 10.12 o 1 -3 2 1.36 1.15 0.42 o 2 -3 2 30.24 27.21 1.53 o 3 -3 2 223.14 217.39 9.53 o 4 -3 2 32.81 36.33 2.22 o 5 -3 2 1.02 1.07 1.30 o -6 -2 2 26.78 22.38 2.46 o -5 -2 2 255.78 270.59 14.34 o -4 -2 2 54.62 58.19 3.66 o -3 -2 2 308.79 327.28 21.50 o -2 -2 2 3335.24 3675.59 161.10 o -1 -2 2 72.75 72.43 3.05 o 0 -2 2 74.44 78.88 3.17 o 1 -2 2 837.21 751.76 31.97 o 2 -2 2 1749.46 1791.09 107.82 o 3 -2 2 498.64 517.14 23.82 o 4 -2 2 87.29 95.11 4.48 o 5 -2 2 20.46 25.06 1.95 o -6 -1 2 59.70 54.89 6.46 o -5 -1 2 564.94 631.06 34.90 o -4 -1 2 247.92 279.12 14.38 o -3 -1 2 270.02 294.89 16.98 o -2 -1 2 1340.40 1730.60 73.70 o -1 -1 2 613.94 789.65 33.78 o 0 -1 2 1561.23 1499.27 123.48 o 1 -1 2 605.23 527.32 31.81 o 2 -1 2 185.30 186.04 11.36 o 3 -1 2 531.99 560.42 23.92 o 4 -1 2 1243.01 1352.21 57.52 o 5 -1 2 260.41 304.22 13.38 o 6 -1 2 19.37 18.77 2.00 o -6 0 2 12.00 11.96 2.71 o -5 0 2 130.75 134.97 9.14 o -4 0 2 194.21 221.83 11.24 o -3 0 2 351.22 404.90 15.79 o -2 0 2 317.68 345.31 12.23 o -1 0 2 220.94 317.09 12.02 o 0 0 2 1251.67 1239.75 62.80 o 1 0 2 20.09 13.49 0.92 o 2 0 2 217.62 225.51 11.61 o 3 0 2 118.19 98.18 5.04 o 4 0 2 554.61 586.53 25.11 o 5 0 2 351.56 401.71 17.46 o 6 0 2 11.59 13.77 1.45 o -5 1 2 15.61 14.92 2.04 o -4 1 2 41.08 47.93 3.01 o -3 1 2 1390.62 1397.01 59.61 o -2 1 2 2133.45 2200.38 83.37 o -1 1 2 1151.81 1211.73 46.18 o 0 1 2 100.44 99.01 3.61 o 1 1 2 1532.58 1216.06 51.64 o 2 1 2 193.66 172.55 7.56 o 3 1 2 384.15 369.84 15.92 o 4 1 2 127.34 121.89 8.13 o 5 1 2 275.32 284.92 14.50 o 6 1 2 585.30 609.19 37.50 o -5 2 2 114.65 125.98 9.03 o -4 2 2 133.50 153.28 22.25 o -3 2 2 41.44 42.87 3.27 o -2 2 2 2463.82 2536.86 96.39 o -1 2 2 2359.73 2139.33 81.29 o 0 2 2 1804.90 1527.04 53.00 o 1 2 2 14.62 15.55 0.84 o 2 2 2 84.29 97.32 4.00 o 3 2 2 2148.13 1949.31 95.98 o 4 2 2 1119.75 1038.48 51.44 o 5 2 2 5.83 7.70 1.36 o 6 2 2 128.26 119.90 6.79 o 7 2 2 519.01 489.68 43.16 o -5 3 2 156.35 179.64 8.90 o -4 3 2 93.97 97.12 5.15 o -3 3 2 304.98 316.72 14.11 o -2 3 2 516.74 532.51 20.55 o -1 3 2 2032.59 2031.42 70.35 o 0 3 2 465.32 410.16 14.46 o 1 3 2 12.23 7.76 0.61 o 2 3 2 60.94 85.45 3.27 o 3 3 2 211.23 213.14 8.54 o 4 3 2 250.85 256.95 10.24 o 5 3 2 31.65 35.62 3.67 o 6 3 2 11.92 10.62 1.17 o 7 3 2 78.65 73.41 9.13 o -4 4 2 116.56 121.82 6.42 o -3 4 2 1.18 0.92 1.25 o -2 4 2 72.90 72.98 3.08 o -1 4 2 91.63 82.54 3.73 o 0 4 2 70.42 84.40 3.35 o 1 4 2 1330.09 1318.34 45.98 o 2 4 2 249.27 206.90 7.56 o 3 4 2 41.10 50.38 2.56 o 4 4 2 31.81 27.82 1.79 o 5 4 2 693.28 666.84 25.89 o 6 4 2 215.98 222.34 12.78 o -3 5 2 33.37 29.44 3.24 o -2 5 2 233.98 229.27 10.57 o -1 5 2 276.86 282.00 10.26 o 0 5 2 148.38 144.89 6.97 o 1 5 2 735.74 716.67 25.27 o 2 5 2 318.18 326.69 11.77 o 3 5 2 348.66 343.87 12.41 o 4 5 2 277.72 260.71 10.64 o 5 5 2 250.94 237.42 9.92 o 6 5 2 229.32 219.36 10.22 o -2 6 2 183.29 173.74 10.04 o -1 6 2 127.90 126.89 5.07 o 0 6 2 14.09 13.41 1.15 o 1 6 2 316.49 319.30 11.64 o 2 6 2 2.04 4.26 0.96 o 3 6 2 40.12 43.31 2.19 o 4 6 2 226.93 224.67 9.44 o 5 6 2 51.39 40.83 2.87 o 6 6 2 93.13 82.25 7.89 o -1 7 2 19.94 13.13 2.53 o 0 7 2 30.13 25.83 2.06 o 1 7 2 491.24 485.41 17.50 o 2 7 2 3.58 5.06 0.96 o 3 7 2 101.61 93.94 4.11 o 4 7 2 151.13 167.88 7.65 o 5 7 2 120.39 116.02 9.85 o 1 8 2 113.76 122.00 8.97 o 2 8 2 227.23 225.52 9.74 o 3 8 2 75.52 75.08 5.01 o 4 8 2 52.58 58.94 5.46 o -3 -7 3 135.40 124.08 9.02 o -2 -7 3 106.93 105.92 9.04 o -1 -7 3 97.13 91.03 5.04 o 0 -7 3 147.00 142.16 8.58 o 1 -7 3 237.80 223.71 15.78 o -4 -6 3 13.56 13.42 1.94 o -3 -6 3 19.03 14.06 1.52 o -2 -6 3 148.31 145.32 7.06 o -1 -6 3 193.36 204.68 9.48 o 0 -6 3 131.20 124.72 6.08 o 1 -6 3 42.40 46.91 3.04 o 2 -6 3 197.55 179.91 10.18 o -5 -5 3 85.55 74.76 4.59 o -4 -5 3 93.76 93.14 4.55 o -3 -5 3 1.70 3.37 1.53 o -2 -5 3 6.44 8.75 1.06 o -1 -5 3 12.82 13.08 1.16 o 0 -5 3 252.70 237.71 10.58 o 1 -5 3 115.60 121.37 5.70 o 2 -5 3 46.47 42.35 2.73 o 3 -5 3 97.81 88.82 5.48 o -5 -4 3 166.70 170.08 7.54 o -4 -4 3 1636.84 1833.61 78.47 o -3 -4 3 264.52 282.37 11.53 o -2 -4 3 80.31 83.76 3.82 o -1 -4 3 51.75 51.21 2.60 o 0 -4 3 917.97 863.99 33.09 o 1 -4 3 625.84 629.64 27.12 o 2 -4 3 121.61 107.78 5.00 o 3 -4 3 149.33 148.01 6.71 o 4 -4 3 226.37 225.97 11.78 o -6 -3 3 91.88 78.67 6.58 o -5 -3 3 40.42 35.55 3.04 o -4 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