#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:45:00 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199178 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242213.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_2242213 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.3568 _cell_length_b 27.0628 _cell_length_c 5.5212 _exptl_crystal_F_000 1492.00 _reflns_d_resolution_high 0.6601 _cod_data_source_file wm5394Isup2.hkl _cod_data_source_block I _shelx_title ' PBBC2S_a.res in P2(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 459.11 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' '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 84051.16 83859.32 3685.99 o 4 0 0 87451.72 86962.33 4658.17 o 6 0 0 112148.98 106445.45 7058.03 o 8 0 0 42241.35 42933.76 1775.04 o 10 0 0 6205.29 5715.13 245.91 o 12 0 0 32137.75 29514.45 1305.30 o 14 0 0 8052.54 8071.08 436.47 o 16 0 0 3035.64 3324.82 374.85 o 18 0 0 4891.29 4488.46 432.61 o 20 0 0 233.69 117.95 209.98 o 1 1 0 128.08 65.37 6.56 o 2 1 0 5756.18 5287.86 63.57 o 3 1 0 14400.12 14183.37 226.03 o 4 1 0 83644.91 78176.66 2822.93 o 5 1 0 728.69 804.86 60.16 o 6 1 0 7138.20 7090.85 148.08 o 7 1 0 19740.33 19775.90 434.59 o 8 1 0 370.68 555.07 86.50 o 9 1 0 15817.99 15221.90 386.34 o 10 1 0 2751.23 2739.45 122.41 o 11 1 0 9517.03 9522.31 274.86 o 12 1 0 3034.13 3058.84 181.43 o 13 1 0 17429.95 16369.08 622.44 o 14 1 0 15.36 169.24 185.74 o 15 1 0 9334.00 9079.48 423.04 o 16 1 0 2956.40 2598.29 296.44 o 17 1 0 9546.50 9113.89 533.51 o 18 1 0 1575.31 1366.43 223.92 o 19 1 0 4444.35 3587.21 356.76 o 20 1 0 583.69 579.08 191.17 o 21 1 0 3912.40 2674.27 429.10 o 2 2 0 77594.83 77216.00 1936.13 o 3 2 0 96698.60 96489.72 3539.01 o 4 2 0 110757.42 110742.53 4924.63 o 5 2 0 67052.15 64884.59 2139.70 o 6 2 0 13223.27 12835.23 243.62 o 7 2 0 22020.14 21282.37 458.47 o 8 2 0 86519.00 84086.29 3576.37 o 9 2 0 60361.55 59284.61 2409.01 o 10 2 0 34230.93 33774.48 1136.65 o 11 2 0 2288.95 2423.67 120.25 o 12 2 0 7244.61 7472.27 273.90 o 13 2 0 7713.41 7792.48 252.00 o 14 2 0 3821.48 3830.84 240.40 o 15 2 0 2864.20 2889.50 248.55 o 16 2 0 2338.14 2780.10 243.51 o 17 2 0 1077.46 1020.22 177.08 o 18 2 0 528.99 923.78 214.28 o 19 2 0 125.11 37.63 152.17 o 20 2 0 375.77 722.87 193.97 o 21 2 0 310.35 632.37 245.64 o 1 3 0 2175.19 2115.23 21.91 o 2 3 0 159.13 309.41 21.16 o 3 3 0 236.45 258.40 35.94 o 4 3 0 1295.05 885.96 49.58 o 5 3 0 23855.78 23457.79 454.72 o 6 3 0 314.23 256.57 45.56 o 7 3 0 6847.16 6867.62 141.87 o 8 3 0 36357.57 34576.66 968.55 o 9 3 0 1599.80 1628.17 91.08 o 10 3 0 12875.45 12641.52 309.05 o 11 3 0 216.65 282.16 84.30 o 12 3 0 26860.18 26022.42 880.49 o 13 3 0 423.78 352.71 120.41 o 14 3 0 12171.84 12233.95 523.25 o 15 3 0 2252.45 2302.39 167.91 o 16 3 0 11488.15 11046.01 461.07 o 17 3 0 797.19 759.02 193.11 o 18 3 0 5863.66 5843.36 318.92 o 19 3 0 1119.69 761.45 212.05 o 20 3 0 3358.01 3046.18 313.79 o 21 3 0 500.56 573.30 257.57 o 0 4 0 513.67 765.22 41.35 o 1 4 0 187786.36 208053.17 12389.79 o 2 4 0 18702.19 19462.35 206.32 o 3 4 0 118839.79 119885.52 4549.15 o 4 4 0 1363.33 1259.41 39.76 o 5 4 0 115193.53 111086.79 4549.11 o 6 4 0 22.77 123.25 44.12 o 7 4 0 46794.55 44852.76 1161.22 o 8 4 0 4382.55 4175.23 108.13 o 9 4 0 34046.86 33137.46 920.46 o 10 4 0 14.78 66.77 79.43 o 11 4 0 17520.71 16384.94 467.32 o 12 4 0 950.34 961.62 115.08 o 13 4 0 12086.89 11509.14 348.03 o 14 4 0 6.08 -59.43 115.57 o 15 4 0 8475.42 7905.29 331.72 o 16 4 0 791.98 1230.32 219.59 o 17 4 0 4395.42 4303.57 251.73 o 18 4 0 3.14 578.63 200.40 o 19 4 0 648.39 756.19 214.67 o 20 4 0 93.41 365.69 165.94 o 21 4 0 295.35 128.59 244.14 o 1 5 0 7293.48 7210.18 64.41 o 2 5 0 0.55 40.04 18.05 o 3 5 0 25100.83 25653.52 359.02 o 4 5 0 39455.41 36652.34 677.38 o 5 5 0 1141.42 1247.37 50.64 o 6 5 0 30112.87 28879.16 538.52 o 7 5 0 8078.61 7788.56 147.12 o 8 5 0 4696.81 5145.70 109.12 o 9 5 0 2988.69 2855.23 92.70 o 10 5 0 25684.84 24645.94 656.47 o 11 5 0 36.07 -19.01 97.25 o 12 5 0 6447.41 6518.06 295.32 o 13 5 0 2784.62 2280.82 129.72 o 14 5 0 9040.76 8752.94 290.53 o 15 5 0 883.52 936.65 160.99 o 16 5 0 11009.36 10641.10 414.83 o 17 5 0 1016.71 896.91 193.45 o 18 5 0 6214.43 5470.54 427.78 o 19 5 0 760.57 627.13 144.26 o 20 5 0 3627.69 2931.08 342.09 o 21 5 0 805.77 840.46 269.59 o 0 6 0 124885.19 126472.39 7618.65 o 1 6 0 15550.11 14748.68 161.09 o 2 6 0 31008.35 30688.03 505.15 o 3 6 0 46779.66 46432.43 881.45 o 4 6 0 41939.52 43725.06 885.10 o 5 6 0 46988.88 46797.48 1049.31 o 6 6 0 55967.75 52601.05 1405.20 o 7 6 0 93329.95 91226.81 3497.14 o 8 6 0 11751.38 11852.75 254.93 o 9 6 0 20970.21 19815.46 429.99 o 10 6 0 7066.09 6769.92 163.42 o 11 6 0 25770.02 26088.80 711.93 o 12 6 0 19037.17 17962.57 520.48 o 13 6 0 5630.41 5584.30 323.92 o 14 6 0 4271.54 4322.27 259.89 o 15 6 0 3025.09 3145.48 156.55 o 16 6 0 1018.67 675.90 176.57 o 17 6 0 830.13 590.35 177.37 o 18 6 0 878.94 1057.15 158.49 o 19 6 0 636.15 599.24 195.78 o 20 6 0 121.96 303.48 182.97 o 21 6 0 42.96 -288.33 288.33 o 1 7 0 5542.04 5260.19 59.57 o 2 7 0 21640.28 20234.47 277.14 o 3 7 0 2200.10 1917.48 37.37 o 4 7 0 14427.49 12535.01 148.62 o 5 7 0 190.99 236.31 32.42 o 6 7 0 11406.38 11890.86 246.57 o 7 7 0 5952.45 5634.91 95.53 o 8 7 0 15937.70 15048.59 329.86 o 9 7 0 15222.55 14634.47 314.85 o 10 7 0 693.90 791.86 72.58 o 11 7 0 17809.21 17436.46 438.51 o 12 7 0 2350.10 2394.50 127.86 o 13 7 0 16820.90 17035.87 475.57 o 14 7 0 9366.02 8947.43 358.57 o 15 7 0 12332.55 12125.28 624.57 o 16 7 0 106.83 242.50 139.96 o 17 7 0 4587.16 4426.78 237.92 o 18 7 0 703.32 746.01 194.97 o 19 7 0 4105.11 3674.65 258.24 o 20 7 0 1151.87 1109.40 240.38 o 21 7 0 2183.90 1676.24 379.81 o 0 8 0 27718.16 27921.52 638.07 o 1 8 0 17003.49 16977.60 233.10 o 2 8 0 210778.52 223602.56 15277.86 o 3 8 0 412.50 387.89 32.00 o 4 8 0 116731.57 117196.78 4614.72 o 5 8 0 52.95 37.78 35.32 o 6 8 0 58832.20 60096.42 1611.89 o 7 8 0 10.28 50.07 52.06 o 8 8 0 55397.31 51943.77 1534.84 o 9 8 0 3796.73 3609.10 105.61 o 10 8 0 45096.62 43001.35 1362.42 o 11 8 0 43.91 48.61 84.28 o 12 8 0 9076.75 9173.50 252.94 o 13 8 0 157.24 86.22 97.84 o 14 8 0 6092.88 5990.74 267.17 o 15 8 0 74.70 -9.63 157.33 o 16 8 0 5018.00 4644.75 250.89 o 17 8 0 86.45 53.26 142.70 o 18 8 0 377.88 332.22 165.44 o 19 8 0 247.90 329.33 203.44 o 20 8 0 664.42 687.00 167.66 o 21 8 0 5.40 -148.40 356.15 o 1 9 0 41.44 52.55 27.24 o 2 9 0 18292.12 15440.71 175.41 o 3 9 0 12571.65 11898.66 160.87 o 4 9 0 1270.03 1068.53 44.63 o 5 9 0 59430.07 60106.77 1471.60 o 6 9 0 3344.37 3311.47 70.98 o 7 9 0 3464.97 3318.10 79.72 o 8 9 0 9789.79 9522.66 201.71 o 9 9 0 8214.40 8111.48 174.40 o 10 9 0 2274.62 2265.93 91.62 o 11 9 0 17800.51 16667.71 495.57 o 12 9 0 180.36 278.94 108.79 o 13 9 0 4868.02 4682.17 196.79 o 14 9 0 1390.68 1245.85 122.67 o 15 9 0 6954.11 6651.74 272.28 o 16 9 0 289.62 353.01 141.74 o 17 9 0 6405.86 5874.77 364.22 o 18 9 0 648.05 425.92 165.53 o 19 9 0 4643.16 4061.31 275.98 o 20 9 0 490.44 393.20 181.66 o 21 9 0 2234.17 1916.47 343.25 o 0 10 0 74563.64 74401.26 3298.19 o 1 10 0 83482.70 84095.54 2939.84 o 2 10 0 74211.38 77735.98 2312.57 o 3 10 0 52542.02 52227.35 1216.52 o 4 10 0 15665.83 15577.67 214.07 o 5 10 0 20980.11 20318.84 300.87 o 6 10 0 67489.73 68306.49 1972.29 o 7 10 0 19486.21 18533.06 307.59 o 8 10 0 25332.80 25070.40 504.06 o 9 10 0 2603.13 2473.93 109.52 o 10 10 0 21263.48 20923.85 490.93 o 11 10 0 8050.29 8166.92 225.78 o 12 10 0 9489.03 9288.71 325.53 o 13 10 0 4699.35 4322.87 195.05 o 14 10 0 4630.20 4326.25 237.46 o 15 10 0 3132.44 2925.14 185.62 o 16 10 0 1091.37 1275.97 151.26 o 17 10 0 589.14 565.90 165.75 o 18 10 0 838.47 704.29 178.02 o 19 10 0 313.95 342.94 168.78 o 20 10 0 166.59 130.66 206.59 o 21 10 0 57.66 -183.77 472.24 o 1 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o 11 12 0 18655.15 18317.13 450.67 o 12 12 0 1061.89 971.63 111.04 o 13 12 0 8288.72 8064.10 261.51 o 14 12 0 558.44 715.72 148.91 o 15 12 0 1962.44 2003.68 144.76 o 16 12 0 67.69 182.40 120.14 o 17 12 0 1374.30 1291.69 193.22 o 18 12 0 237.29 47.99 202.24 o 19 12 0 1017.32 969.90 175.32 o 20 12 0 24.75 249.77 194.02 o 1 13 0 192.94 146.69 32.16 o 2 13 0 12535.60 12728.21 190.64 o 3 13 0 80.49 102.90 48.29 o 4 13 0 1442.05 1559.71 52.48 o 5 13 0 2447.17 2611.96 69.53 o 6 13 0 7161.34 7039.14 119.99 o 7 13 0 30.06 -51.94 91.34 o 8 13 0 27626.57 27684.06 614.11 o 9 13 0 2923.19 2803.58 109.04 o 10 13 0 1756.56 1936.55 112.66 o 11 13 0 4846.89 4502.03 157.27 o 12 13 0 6393.75 6030.91 171.22 o 13 13 0 1257.23 959.53 102.56 o 14 13 0 7320.45 6852.65 264.06 o 15 13 0 430.12 421.20 101.38 o 16 13 0 4413.58 3674.08 198.46 o 17 13 0 535.97 441.39 148.02 o 18 13 0 4064.38 3696.67 257.08 o 19 13 0 425.39 485.58 204.95 o 20 13 0 3925.25 3829.47 356.59 o 0 14 0 13071.56 13077.28 209.10 o 1 14 0 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3519.50 3534.45 135.65 o 13 15 0 6405.18 6496.22 226.76 o 14 15 0 742.74 1043.97 122.69 o 15 15 0 4513.69 4533.03 206.41 o 16 15 0 2248.14 2256.54 163.21 o 17 15 0 5635.53 5593.25 274.82 o 18 15 0 854.30 1079.72 172.75 o 19 15 0 2386.13 2360.45 208.25 o 20 15 0 350.04 218.88 157.44 o 0 16 0 57497.61 58523.04 2038.37 o 1 16 0 147.04 57.42 36.28 o 2 16 0 25427.96 25490.45 478.02 o 3 16 0 4525.54 4378.75 81.19 o 4 16 0 52570.96 53758.61 1312.22 o 5 16 0 209.79 215.95 36.73 o 6 16 0 45287.70 46552.07 1158.97 o 7 16 0 235.14 239.56 44.61 o 8 16 0 19262.79 21081.11 564.80 o 9 16 0 973.07 957.97 75.27 o 10 16 0 15632.62 15566.70 394.81 o 11 16 0 43.58 40.67 67.33 o 12 16 0 11103.09 10722.68 331.54 o 13 16 0 8.08 333.01 184.18 o 14 16 0 3639.97 3587.11 206.83 o 15 16 0 405.74 882.90 205.00 o 16 16 0 799.99 764.36 111.00 o 17 16 0 36.30 4.63 116.67 o 18 16 0 908.73 946.40 142.46 o 19 16 0 19.80 38.24 180.29 o 1 17 0 59.99 60.80 39.65 o 2 17 0 5163.36 5264.91 100.58 o 3 17 0 5055.49 4883.28 88.79 o 4 17 0 25.51 66.16 39.75 o 5 17 0 2545.96 2169.59 56.53 o 6 17 0 1008.19 1107.11 67.29 o 7 17 0 8359.72 8446.37 175.45 o 8 17 0 453.46 429.83 76.67 o 9 17 0 6708.48 6777.67 193.19 o 10 17 0 1000.99 921.00 98.94 o 11 17 0 6861.98 6804.83 264.42 o 12 17 0 2112.83 2238.63 143.58 o 13 17 0 5906.79 5662.42 221.62 o 14 17 0 542.93 727.47 111.67 o 15 17 0 4040.85 3803.87 237.38 o 16 17 0 817.04 1027.80 125.46 o 17 17 0 2503.62 2526.33 161.08 o 18 17 0 145.92 147.63 125.61 o 19 17 0 2107.20 2072.50 183.08 o 0 18 0 21862.73 22957.14 503.54 o 1 18 0 16172.35 15339.78 260.26 o 2 18 0 43118.27 44516.71 1218.21 o 3 18 0 16849.16 16622.75 290.11 o 4 18 0 25506.31 26048.97 504.97 o 5 18 0 19097.28 20237.35 358.70 o 6 18 0 9857.99 10243.12 182.83 o 7 18 0 5500.29 5459.89 135.07 o 8 18 0 9389.66 9688.09 269.94 o 9 18 0 5138.37 5026.77 160.94 o 10 18 0 5324.80 5885.34 185.39 o 11 18 0 1248.73 1180.17 126.39 o 12 18 0 4440.70 4715.38 195.49 o 13 18 0 1317.70 1391.37 118.74 o 14 18 0 3448.97 3636.01 158.46 o 15 18 0 185.14 146.61 110.55 o 16 18 0 1637.74 1711.73 193.69 o 17 18 0 413.57 205.26 128.33 o 18 18 0 463.86 531.12 122.31 o 19 18 0 131.18 281.85 181.75 o 1 19 0 2117.42 2017.33 61.81 o 2 19 0 4468.16 4393.59 96.30 o 3 19 0 234.05 259.58 39.31 o 4 19 0 235.71 294.15 41.26 o 5 19 0 369.72 489.67 71.80 o 6 19 0 4189.71 4333.09 108.04 o 7 19 0 75.54 60.99 47.87 o 8 19 0 9606.99 10207.12 260.10 o 9 19 0 958.05 943.94 99.10 o 10 19 0 804.76 697.87 81.19 o 11 19 0 1639.72 1507.39 112.64 o 12 19 0 4002.72 4144.56 196.84 o 13 19 0 1071.34 1063.16 136.50 o 14 19 0 3821.13 4052.83 208.65 o 15 19 0 1018.59 1029.76 134.03 o 16 19 0 2377.14 2322.44 159.06 o 17 19 0 311.73 399.42 121.51 o 18 19 0 1987.67 2032.32 268.84 o 19 19 0 818.05 497.47 241.19 o 0 20 0 4259.04 4048.10 116.80 o 1 20 0 23230.95 24743.04 508.37 o 2 20 0 57.35 64.65 41.21 o 3 20 0 26924.58 28259.36 606.30 o 4 20 0 233.72 246.11 45.56 o 5 20 0 22818.28 23741.43 491.57 o 6 20 0 9356.12 10132.74 236.31 o 7 20 0 21772.54 22680.80 495.98 o 8 20 0 528.60 708.83 71.81 o 9 20 0 12035.02 12906.23 387.74 o 10 20 0 4.30 -33.31 83.87 o 11 20 0 9546.50 9461.76 388.03 o 12 20 0 1256.11 1580.86 134.80 o 13 20 0 3662.41 3818.85 188.97 o 14 20 0 3.49 62.91 105.75 o 15 20 0 1880.37 1837.23 134.92 o 16 20 0 85.96 145.60 149.76 o 17 20 0 414.42 462.45 150.76 o 18 20 0 32.82 546.81 245.40 o 1 21 0 1780.50 1528.91 65.82 o 2 21 0 2026.51 2015.27 69.52 o 3 21 0 21.91 106.78 42.82 o 4 21 0 3673.33 3486.67 96.20 o 5 21 0 440.24 454.21 53.73 o 6 21 0 4144.62 4016.24 132.99 o 7 21 0 220.03 292.89 54.15 o 8 21 0 293.85 288.62 59.58 o 9 21 0 100.69 117.56 65.07 o 10 21 0 11510.79 12721.46 373.54 o 11 21 0 1210.61 1132.20 106.89 o 12 21 0 3719.00 3681.59 162.03 o 13 21 0 608.11 494.66 114.34 o 14 21 0 2367.81 2361.29 181.26 o 15 21 0 649.85 598.83 141.75 o 16 21 0 2349.22 2278.63 190.57 o 17 21 0 368.57 439.68 142.99 o 18 21 0 1743.02 1382.52 271.83 o 0 22 0 14114.93 14049.77 677.11 o 1 22 0 12587.63 12720.89 296.28 o 2 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