#------------------------------------------------------------------------------ #$Date: 2021-03-30 07:51:42 +0300 (Tue, 30 Mar 2021) $ #$Revision: 263428 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022345.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_2022345 _audit_creation_date 19-05-17 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 96.6429(6) _cell_angle_gamma 90 _cell_length_a 11.67630(10) _cell_length_b 7.27680(10) _cell_length_c 22.30750(10) _cod_data_source_file fp3087Isup2.hkl _cod_data_source_block I loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_refinement_weight 0 -8 0 503.68 521.33 22.51 o 0.4955E-03 1 -8 0 74.85 76.06 4.04 o 0.1112E-01 2 -8 0 8.97 9.87 1.95 o 0.9870E-01 3 -8 0 12.65 10.49 2.09 o 0.8455E-01 4 -8 0 137.36 133.77 7.65 o 0.4519E-02 5 -8 0 57.00 53.74 3.59 o 0.1622E-01 1 -7 0 116.74 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137.59 142.26 6.88 o 0.4404E-02 -2 -8 9 16.73 20.97 2.07 o 0.5446E-01 -1 -8 9 473.60 456.12 12.18 o 0.7191E-03 0 -8 9 178.86 188.41 6.71 o 0.3158E-02 1 -8 9 56.46 52.58 3.56 o 0.1757E-01 2 -8 9 50.70 48.52 4.10 o 0.1692E-01 -7 -7 9 18.74 24.16 4.12 o 0.3058E-01 -6 -7 9 85.48 105.17 4.83 o 0.7885E-02 -5 -7 9 116.95 128.74 6.07 o 0.5303E-02 -4 -7 9 28.21 31.19 3.02 o 0.3007E-01 -3 -7 9 305.06 352.97 9.42 o 0.1231E-02 -2 -7 9 366.61 384.67 10.73 o 0.1004E-02 -1 -7 9 184.26 202.11 7.33 o 0.2892E-02 0 -7 9 62.69 72.66 3.68 o 0.1242E-01 1 -7 9 84.22 84.58 4.23 o 0.9849E-02 2 -7 9 56.23 54.61 3.38 o 0.1684E-01 3 -7 9 58.23 71.17 3.69 o 0.1239E-01 4 -7 9 123.61 133.43 7.58 o 0.4690E-02 5 -7 9 162.24 171.91 8.35 o 0.3312E-02 6 -7 9 279.81 292.68 10.47 o 0.1503E-02 -9 -6 9 102.73 119.64 5.34 o 0.6364E-02 -8 -6 9 30.87 35.32 3.33 o 0.2659E-01 -7 -6 9 2.42 2.98 1.65 o 0.2232E+00 -6 -6 9 112.71 127.80 5.61 o 0.5734E-02 -5 -6 9 233.04 265.33 7.07 o 0.1998E-02 -4 -6 9 331.65 377.05 9.68 o 0.1103E-02 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13.89 o 0.1653E-03 4 -5 9 306.57 339.98 6.93 o 0.1359E-02 5 -5 9 98.23 115.56 4.08 o 0.7203E-02 6 -5 9 37.07 42.72 2.88 o 0.2424E-01 7 -5 9 38.22 43.13 3.04 o 0.2339E-01 8 -5 9 97.30 99.42 4.38 o 0.8073E-02 9 -5 9 89.26 100.91 4.05 o 0.8490E-02 -11 -4 9 179.76 189.71 7.12 o 0.3116E-02 -10 -4 9 74.08 77.26 5.76 o 0.9181E-02 -9 -4 9 227.81 238.00 13.51 o 0.1749E-02 -8 -4 9 84.61 90.48 6.72 o 0.7300E-02 -7 -4 9 44.68 53.70 4.21 o 0.1613E-01 -6 -4 9 21.58 21.58 2.18 o 0.4967E-01 -5 -4 9 1225.41 1350.27 18.81 o 0.1141E-03 -4 -4 9 202.81 215.79 4.67 o 0.2841E-02 -3 -4 9 212.88 223.28 5.26 o 0.2652E-02 -2 -4 9 196.25 208.66 4.96 o 0.2935E-02 -1 -4 9 3046.18 3351.77 30.32 o 0.2007E-04 0 -4 9 8.01 12.74 1.11 o 0.1143E+00 1 -4 9 351.96 402.38 6.41 o 0.1074E-02 2 -4 9 262.04 268.18 5.25 o 0.1968E-02 3 -4 9 316.90 343.39 5.79 o 0.1371E-02 4 -4 9 166.27 169.15 4.20 o 0.4076E-02 5 -4 9 244.42 270.99 5.86 o 0.1971E-02 6 -4 9 422.03 458.35 10.11 o 0.7908E-03 7 -4 9 225.10 252.28 7.70 o 0.2109E-02 8 -4 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0.2614E-02 11 -3 9 18.53 16.32 2.25 o 0.5817E-01 -13 -2 9 3.22 4.62 1.70 o 0.1808E+00 -12 -2 9 44.02 49.19 3.65 o 0.1860E-01 -11 -2 9 314.57 332.36 9.72 o 0.1272E-02 -10 -2 9 635.22 668.77 13.76 o 0.3945E-03 -9 -2 9 1750.59 1743.72 25.01 o 0.6497E-04 -8 -2 9 325.22 332.54 7.87 o 0.1296E-02 -7 -2 9 314.11 317.94 5.92 o 0.1454E-02 -6 -2 9 458.36 486.16 7.36 o 0.7230E-03 -5 -2 9 445.84 469.91 7.03 o 0.7866E-03 -4 -2 9 415.71 409.86 9.02 o 0.9026E-03 -3 -2 9 2213.86 2357.46 41.86 o 0.3707E-04 -2 -2 9 441.06 472.56 9.23 o 0.7526E-03 -1 -2 9 2506.66 2712.22 30.42 o 0.2967E-04 0 -2 9 119.13 134.19 4.79 o 0.5660E-02 1 -2 9 678.39 731.74 13.84 o 0.3466E-03 2 -2 9 390.08 391.72 9.65 o 0.9975E-03 3 -2 9 806.58 793.56 11.43 o 0.2913E-03 4 -2 9 46.34 46.91 2.40 o 0.2263E-01 5 -2 9 5.76 6.74 1.11 o 0.1812E+00 6 -2 9 476.13 532.61 10.01 o 0.6259E-03 7 -2 9 293.79 306.05 7.84 o 0.1478E-02 8 -2 9 1215.58 1314.56 20.50 o 0.1154E-03 9 -2 9 177.54 189.14 8.35 o 0.2948E-02 10 -2 9 425.31 463.72 12.89 o 0.7451E-03 11 -2 9 135.50 151.83 6.29 o 0.4394E-02 12 -2 9 146.64 130.80 7.95 o 0.4339E-02 -13 -1 9 142.98 140.60 8.49 o 0.3938E-02 -12 -1 9 570.41 564.12 14.77 o 0.4950E-03 -11 -1 9 423.54 440.13 13.13 o 0.7633E-03 -10 -1 9 185.20 194.08 6.09 o 0.3182E-02 -9 -1 9 626.85 648.87 11.31 o 0.4224E-03 -8 -1 9 259.96 247.81 6.95 o 0.2047E-02 -7 -1 9 2361.67 2543.01 21.81 o 0.3416E-04 -6 -1 9 178.95 187.38 4.40 o 0.3435E-02 -5 -1 9 1207.07 1229.81 20.05 o 0.1252E-03 -4 -1 9 197.80 202.90 6.65 o 0.2901E-02 -3 -1 9 2351.59 2379.79 35.90 o 0.3586E-04 -2 -1 9 39.97 37.93 2.32 o 0.2773E-01 -1 -1 9 1126.36 1186.16 15.61 o 0.1423E-03 0 -1 9 288.22 307.54 5.93 o 0.1572E-02 1 -1 9 1392.43 1511.52 19.67 o 0.9059E-04 2 -1 9 8.32 4.47 0.99 o 0.2259E+00 3 -1 9 231.36 214.19 6.26 o 0.2536E-02 4 -1 9 599.11 614.46 11.83 o 0.4582E-03 5 -1 9 1262.69 1372.41 15.48 o 0.1120E-03 6 -1 9 862.51 916.28 11.70 o 0.2344E-03 7 -1 9 588.83 614.04 9.94 o 0.4692E-03 8 -1 9 410.25 433.87 9.55 o 0.8752E-03 9 -1 9 37.47 41.71 3.40 o 0.2252E-01 10 -1 9 162.11 181.24 6.16 o 0.3556E-02 11 -1 9 9.42 9.68 2.61 o 0.7657E-01 12 -1 9 447.70 418.72 16.00 o 0.7431E-03 -13 0 9 30.70 41.53 3.35 o 0.2407E-01 -12 0 9 152.34 147.83 8.29 o 0.3891E-02 -11 0 9 128.80 148.96 5.71 o 0.4678E-02 -10 0 9 64.48 62.73 3.61 o 0.1457E-01 -9 0 9 3148.48 3095.54 31.29 o 0.2136E-04 -8 0 9 19.39 21.92 1.58 o 0.5886E-01 -7 0 9 118.15 124.30 3.75 o 0.6457E-02 -6 0 9 175.40 189.27 4.38 o 0.3471E-02 -5 0 9 4.18 5.93 1.17 o 0.2292E+00 -4 0 9 4.42 5.13 1.06 o 0.2191E+00 -3 0 9 6498.73 6022.09 88.08 o 0.5444E-05 -2 0 9 411.21 396.24 9.34 o 0.9212E-03 -1 0 9 6164.92 5947.61 96.25 o 0.5717E-05 0 0 9 395.50 384.84 10.15 o 0.9776E-03 1 0 9 22.90 23.94 1.68 o 0.5168E-01 2 0 9 4.26 1.24 1.02 o 0.4032E+00 3 0 9 840.70 828.21 13.81 o 0.2649E-03 4 0 9 23.18 23.33 2.63 o 0.4115E-01 5 0 9 599.86 547.53 10.57 o 0.5245E-03 6 0 9 806.09 790.71 12.62 o 0.2837E-03 7 0 9 417.44 403.26 9.38 o 0.9119E-03 8 0 9 743.94 759.27 12.85 o 0.3135E-03 9 0 9 817.52 789.66 17.58 o 0.2737E-03 10 0 9 253.44 223.82 8.64 o 0.2201E-02 11 0 9 29.94 31.27 2.83 o 0.2930E-01 12 0 9 0.93 0.75 1.37 o 0.4405E+00 -13 1 9 156.56 152.60 7.24 o 0.3855E-02 -12 1 9 539.86 522.72 16.62 o 0.5366E-03 -11 1 9 434.28 423.15 11.07 o 0.8184E-03 -10 1 9 196.63 187.20 6.36 o 0.3169E-02 -9 1 9 615.90 614.23 10.04 o 0.4611E-03 -8 1 9 282.43 273.10 7.29 o 0.1762E-02 -7 1 9 2479.05 2511.15 28.94 o 0.3330E-04 -6 1 9 200.40 190.71 4.81 o 0.3156E-02 -5 1 9 1276.22 1187.99 16.46 o 0.1284E-03 -4 1 9 226.88 200.92 6.68 o 0.2737E-02 -3 1 9 3053.77 2646.26 49.42 o 0.2571E-04 -2 1 9 48.34 39.90 2.39 o 0.2472E-01 -1 1 9 1249.99 1210.15 18.17 o 0.1289E-03 0 1 9 335.11 321.94 5.91 o 0.1382E-02 1 1 9 1584.73 1559.70 18.89 o 0.8073E-04 2 1 9 3.19 1.93 0.92 o 0.4692E+00 3 1 9 237.28 208.49 7.02 o 0.2504E-02 4 1 9 727.82 668.68 12.48 o 0.3686E-03 5 1 9 1388.90 1318.49 19.25 o 0.1097E-03 6 1 9 930.84 868.15 15.07 o 0.2343E-03 7 1 9 676.90 623.84 11.25 o 0.4196E-03 8 1 9 431.36 398.49 8.82 o 0.9472E-03 9 1 9 58.33 55.30 3.91 o 0.1527E-01 10 1 9 198.41 199.24 7.72 o 0.2788E-02 11 1 9 10.70 9.79 1.87 o 0.9887E-01 12 1 9 438.56 397.62 11.14 o 0.8796E-03 -13 2 9 7.76 4.63 2.19 o 0.1211E+00 -12 2 9 41.79 46.43 3.94 o 0.1881E-01 -11 2 9 354.70 331.97 8.81 o 0.1225E-02 -10 2 9 668.50 646.47 13.26 o 0.4009E-03 -9 2 9 1797.39 1664.79 25.78 o 0.6757E-04 -8 2 9 344.81 332.20 8.17 o 0.1251E-02 -7 2 9 299.38 279.88 6.82 o 0.1679E-02 -6 2 9 517.40 484.15 9.20 o 0.6645E-03 -5 2 9 568.91 510.40 10.77 o 0.5938E-03 -4 2 9 495.83 412.46 11.42 o 0.7792E-03 -3 2 9 2671.26 2325.34 46.18 o 0.3313E-04 -2 2 9 504.21 458.92 9.63 o 0.7185E-03 -1 2 9 3238.01 2879.93 35.00 o 0.2312E-04 0 2 9 140.93 135.71 4.07 o 0.5391E-02 1 2 9 820.34 766.59 11.64 o 0.2989E-03 2 2 9 475.13 433.64 9.10 o 0.8074E-03 3 2 9 897.19 792.76 12.61 o 0.2709E-03 4 2 9 50.82 42.82 2.63 o 0.2276E-01 5 2 9 3.68 8.45 1.12 o 0.1700E+00 6 2 9 611.94 560.18 11.13 o 0.5067E-03 7 2 9 344.77 285.21 8.80 o 0.1426E-02 8 2 9 1412.48 1268.63 23.43 o 0.1086E-03 9 2 9 203.48 191.11 6.72 o 0.2959E-02 10 2 9 469.02 412.71 11.16 o 0.8282E-03 11 2 9 161.44 156.75 6.12 o 0.4009E-02 12 2 9 157.76 145.10 8.41 o 0.3787E-02 -12 3 9 104.75 106.32 5.88 o 0.6524E-02 -11 3 9 65.50 62.45 4.46 o 0.1292E-01 -10 3 9 56.03 63.84 3.90 o 0.1366E-01 -9 3 9 49.17 50.21 3.55 o 0.1879E-01 -8 3 9 607.02 551.42 13.46 o 0.4956E-03 -7 3 9 1213.51 1196.48 17.59 o 0.1339E-03 -6 3 9 58.19 54.72 3.18 o 0.1627E-01 -5 3 9 195.57 173.04 5.66 o 0.3491E-02 -4 3 9 261.91 218.60 6.39 o 0.2334E-02 -3 3 9 2125.66 1935.54 27.90 o 0.5028E-04 -2 3 9 108.60 93.17 3.83 o 0.8416E-02 -1 3 9 181.09 190.98 4.33 o 0.3422E-02 0 3 9 45.10 45.87 2.06 o 0.2364E-01 1 3 9 1549.10 1347.82 18.72 o 0.9890E-04 2 3 9 2.42 0.04 0.93 o 0.7268E+00 3 3 9 54.71 51.71 2.46 o 0.1940E-01 4 3 9 614.17 568.09 9.58 o 0.5053E-03 5 3 9 511.83 503.39 10.81 o 0.6531E-03 6 3 9 67.97 55.86 3.87 o 0.1453E-01 7 3 9 111.18 112.08 5.27 o 0.6601E-02 8 3 9 23.29 20.22 2.88 o 0.4382E-01 9 3 9 245.81 224.63 7.30 o 0.2292E-02 10 3 9 221.67 202.31 7.00 o 0.2655E-02 11 3 9 17.75 16.98 2.24 o 0.5766E-01 -11 4 9 223.93 197.83 8.95 o 0.2510E-02 -10 4 9 68.57 62.68 5.22 o 0.1141E-01 -9 4 9 233.50 228.05 8.95 o 0.2196E-02 -8 4 9 86.89 91.94 4.97 o 0.8400E-02 -7 4 9 64.80 62.88 4.40 o 0.1275E-01 -6 4 9 21.32 19.91 2.39 o 0.4963E-01 -5 4 9 1482.60 1291.06 32.69 o 0.9965E-04 -4 4 9 241.92 218.41 8.91 o 0.2233E-02 -3 4 9 226.92 210.25 7.37 o 0.2547E-02 -2 4 9 221.22 198.51 5.98 o 0.2816E-02 -1 4 9 3636.40 3379.15 41.07 o 0.1750E-04 0 4 9 10.30 12.80 1.32 o 0.1017E+00 1 4 9 411.39 386.91 8.06 o 0.1007E-02 2 4 9 301.17 259.18 6.51 o 0.1838E-02 3 4 9 308.39 294.80 7.33 o 0.1596E-02 4 4 9 212.71 189.62 5.53 o 0.3084E-02 5 4 9 251.69 260.48 6.21 o 0.2011E-02 6 4 9 504.61 479.84 11.93 o 0.6645E-03 7 4 9 258.01 254.90 7.48 o 0.1976E-02 8 4 9 50.55 47.42 3.53 o 0.1900E-01 9 4 9 107.40 103.93 4.79 o 0.7178E-02 10 4 9 16.59 15.44 2.17 o 0.6169E-01 -10 5 9 75.00 66.71 5.97 o 0.9901E-02 -9 5 9 61.60 50.36 4.69 o 0.1463E-01 -8 5 9 233.41 217.35 10.10 o 0.2163E-02 -7 5 9 805.48 729.86 21.68 o 0.2884E-03 -6 5 9 317.19 294.03 15.43 o 0.1198E-02 -5 5 9 22.55 18.84 4.51 o 0.2911E-01 -4 5 9 19.64 19.40 2.60 o 0.4791E-01 -3 5 9 1916.33 1710.36 30.90 o 0.6163E-04 -2 5 9 282.06 259.35 7.92 o 0.1843E-02 -1 5 9 585.76 535.80 11.31 o 0.5445E-03 0 5 9 240.06 213.30 5.94 o 0.2527E-02 1 5 9 355.07 309.77 8.58 o 0.1328E-02 2 5 9 92.35 84.98 4.03 o 0.9569E-02 3 5 9 1163.63 1045.52 21.86 o 0.1543E-03 4 5 9 322.05 335.54 8.48 o 0.1305E-02 5 5 9 80.76 89.25 4.17 o 0.9624E-02 6 5 9 52.05 54.68 3.97 o 0.1598E-01 7 5 9 50.88 45.62 3.80 o 0.1853E-01 8 5 9 108.32 94.02 5.06 o 0.7671E-02 9 5 9 111.52 107.33 4.56 o 0.7113E-02 -9 6 9 123.09 117.97 10.35 o 0.4085E-02 -8 6 9 34.17 32.09 4.26 o 0.2293E-01 -7 6 9 10.79 6.28 2.27 o 0.9708E-01 -6 6 9 142.86 129.82 7.67 o 0.4505E-02 -5 6 9 295.70 255.65 14.43 o 0.1425E-02 -4 6 9 404.96 378.71 12.21 o 0.9402E-03 -3 6 9 583.46 518.58 13.47 o 0.5493E-03 -2 6 9 250.38 220.66 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100.98 104.56 4.98 o 0.7356E-02 -4 -6 10 121.82 144.19 6.24 o 0.4822E-02 -3 -6 10 98.94 108.91 5.63 o 0.6657E-02 -2 -6 10 467.05 500.00 12.47 o 0.6619E-03 -1 -6 10 117.29 128.70 5.37 o 0.5690E-02 0 -6 10 341.24 350.74 8.51 o 0.1204E-02 1 -6 10 118.17 143.16 4.87 o 0.5222E-02 2 -6 10 810.91 895.21 14.63 o 0.2461E-03 3 -6 10 63.82 67.88 3.62 o 0.1356E-01 4 -6 10 2.67 2.23 1.39 o 0.2728E+00 5 -6 10 45.95 50.14 3.53 o 0.1891E-01 6 -6 10 150.37 161.10 5.48 o 0.4172E-02 7 -6 10 283.01 308.72 7.78 o 0.1524E-02 -10 -5 10 29.59 30.69 2.70 o 0.3165E-01 -9 -5 10 17.74 20.44 2.81 o 0.4502E-01 -8 -5 10 176.48 189.34 7.82 o 0.3165E-02 -7 -5 10 118.43 137.13 6.62 o 0.4949E-02 -6 -5 10 388.88 442.49 9.85 o 0.8518E-03 -5 -5 10 160.80 182.55 5.52 o 0.3577E-02 -4 -5 10 1008.26 1103.37 19.51 o 0.1621E-03 -3 -5 10 27.90 24.22 2.33 o 0.4143E-01 -2 -5 10 681.91 711.20 11.74 o 0.3609E-03 -1 -5 10 88.47 100.58 3.56 o 0.8711E-02 0 -5 10 1835.45 2016.49 20.43 o 0.5381E-04 1 -5 10 276.16 287.76 6.49 o 0.1762E-02 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