#------------------------------------------------------------------------------ #$Date: 2018-01-31 09:20:39 +0200 (Wed, 31 Jan 2018) $ #$Revision: 205945 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020999.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_2020999 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 36.4542 _cell_length_b 36.4542 _cell_length_c 10.3535 _exptl_crystal_F_000 5472.00 _reflns_d_resolution_high 0.7094 _cod_data_source_file fp3050Basup2.hkl _cod_data_source_block Ba _shelx_title ' shelx P -1 R = New: R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 964.82 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0 6 0 277434.91 164898.98 23734.23 o -7 8 0 44122.86 29336.62 1517.67 o -1 8 0 13174.80 10160.48 261.44 o -3 9 0 211108.50 240905.48 1761.74 o 0 9 0 24282.27 28404.29 446.30 o -8 10 0 374892.03 403532.63 2967.44 o -5 10 0 561448.19 619957.94 3724.31 o -2 10 0 4140.41 4200.54 176.72 o -10 11 0 25512.31 26506.26 314.66 o -7 11 0 284756.06 324237.84 2641.54 o -4 11 0 421327.88 443201.13 2382.50 o -1 11 0 34226.93 31737.12 455.96 o -9 12 0 22060.94 20574.25 479.23 o -6 12 0 480317.69 516368.06 3956.78 o -3 12 0 722.67 397.56 102.35 o 0 12 0 40322.43 39152.67 408.01 o -11 13 0 36260.71 38785.42 399.44 o -8 13 0 96464.40 96530.80 773.54 o -5 13 0 643932.31 687335.63 3511.32 o -2 13 0 234902.53 238507.33 1349.29 o -13 14 0 239601.91 255182.38 1533.46 o -10 14 0 5898.78 6310.37 239.53 o -7 14 0 23700.76 21824.31 315.78 o -4 14 0 211718.83 225917.83 1342.35 o -1 14 0 63932.39 64859.45 555.85 o -12 15 0 81706.05 88155.66 836.61 o -9 15 0 135029.09 144093.84 1149.73 o -6 15 0 298376.50 315737.53 1745.43 o -3 15 0 148278.56 148253.14 1004.01 o 0 15 0 62943.04 63604.52 600.52 o -14 16 0 30617.03 32721.11 435.64 o -11 16 0 114537.52 119666.24 1028.22 o -8 16 0 467354.31 499907.75 2756.82 o -5 16 0 741038.06 781953.00 4030.38 o -2 16 0 440371.28 464044.47 2540.11 o -16 17 0 78056.94 78761.88 758.29 o -13 17 0 4794.20 4585.01 260.63 o -10 17 0 57976.34 55835.14 570.87 o -7 17 0 34139.27 33605.12 425.50 o -4 17 0 52888.16 51629.94 597.70 o -1 17 0 40603.96 36947.87 530.41 o -15 18 0 21055.29 23596.22 481.59 o -12 18 0 1430.00 1568.74 196.20 o -9 18 0 91461.97 95328.55 796.20 o -6 18 0 54767.36 53812.02 543.58 o -3 18 0 30377.72 30785.30 435.19 o 0 18 0 20604.10 22312.70 424.91 o -17 19 0 51463.63 54840.61 625.69 o -14 19 0 2039.93 2144.40 188.83 o -11 19 0 51429.52 50114.53 565.88 o -8 19 0 424719.13 448429.69 2572.59 o -5 19 0 176243.83 175054.59 1313.92 o -2 19 0 58704.95 56726.08 613.24 o -19 20 0 8487.45 9086.82 320.28 o -16 20 0 50.42 -33.81 142.53 o -13 20 0 128676.80 135207.34 1057.45 o -10 20 0 30220.25 29416.38 466.43 o -7 20 0 78860.48 81735.78 734.55 o -4 20 0 84051.05 87328.59 925.39 o -1 20 0 16936.31 15204.48 393.46 o -18 21 0 44571.34 45583.22 589.28 o -15 21 0 714.22 796.08 153.82 o -12 21 0 54619.69 56883.68 622.48 o -9 21 0 123122.79 124631.86 1041.63 o -6 21 0 39064.78 39932.02 594.61 o -3 21 0 348.62 339.56 165.45 o 0 21 0 70895.26 73144.71 818.13 o -20 22 0 30249.73 30409.37 520.32 o -17 22 0 10822.81 10400.65 398.56 o -14 22 0 46879.44 48294.49 578.23 o -11 22 0 11456.86 10526.34 338.82 o -8 22 0 148791.52 152060.16 1163.59 o -5 22 0 8465.79 6717.09 330.00 o -2 22 0 5353.42 5456.98 338.82 o -22 23 0 36312.39 37112.27 602.71 o -19 23 0 15986.60 14280.04 377.63 o -16 23 0 13151.19 11533.26 321.17 o -13 23 0 92070.95 98258.60 919.62 o -10 23 0 3524.69 4352.49 256.45 o -7 23 0 10111.18 10225.87 368.22 o -4 23 0 180.11 73.69 224.66 o -1 23 0 5760.35 5255.22 364.42 o -21 24 0 139842.42 141298.78 1222.60 o -18 24 0 92591.08 94722.61 926.92 o -15 24 0 4183.15 4324.15 242.96 o -12 24 0 1338.53 1340.33 242.17 o -9 24 0 57260.65 56375.29 728.77 o -6 24 0 8886.83 7914.23 367.61 o -3 24 0 12652.68 12877.99 369.03 o 0 24 0 65027.94 65682.29 823.54 o -23 25 0 43269.41 43118.30 646.62 o -20 25 0 35704.34 33200.95 585.87 o -17 25 0 33275.00 31098.11 554.03 o -14 25 0 1006.54 1055.48 187.66 o -11 25 0 190.99 217.31 186.24 o -8 25 0 4089.85 3401.08 308.88 o -5 25 0 3607.58 3283.64 330.28 o -2 25 0 9043.21 8721.28 397.93 o -25 26 0 22172.15 21694.14 723.58 o -22 26 0 25260.88 24104.04 580.15 o -19 26 0 25359.88 25623.27 492.74 o -16 26 0 1901.01 1920.75 288.02 o -13 26 0 459.99 201.65 194.15 o -10 26 0 16833.83 16538.60 440.21 o -7 26 0 50951.04 50810.21 806.17 o -4 26 0 10759.29 9402.45 457.15 o -1 26 0 3532.78 3663.83 342.89 o -24 27 0 106157.51 106141.61 1179.55 o -21 27 0 153498.31 156306.48 1366.99 o -18 27 0 66889.02 66380.78 805.39 o -15 27 0 15353.10 15867.09 483.21 o -12 27 0 10513.95 10747.40 389.43 o -9 27 0 34449.14 34058.25 698.53 o -6 27 0 13611.82 12108.38 512.02 o -3 27 0 3317.83 3125.78 371.69 o 0 27 0 39052.36 38274.51 792.12 o -26 28 0 25860.44 26209.20 646.37 o -23 28 0 36549.97 36272.94 694.13 o -20 28 0 38534.24 38329.70 750.75 o -17 28 0 17306.51 15551.96 422.00 o -14 28 0 22140.03 22313.75 506.77 o -11 28 0 29164.19 27200.20 592.85 o -8 28 0 33423.95 31758.42 853.85 o -5 28 0 19669.63 19489.22 663.39 o -2 28 0 11436.43 11032.75 550.95 o -28 29 0 6126.60 5811.24 422.05 o -25 29 0 19035.44 17490.35 551.95 o -22 29 0 46018.92 48429.43 788.82 o -19 29 0 1397.84 1490.56 259.31 o -16 29 0 19033.14 19517.35 621.17 o -13 29 0 70003.73 68651.63 930.20 o -10 29 0 120504.88 126882.86 1421.81 o -7 29 0 62801.29 61858.91 1037.80 o -4 29 0 11779.17 10369.47 550.80 o -1 29 0 2594.31 2334.33 394.31 o -27 30 0 59975.36 60629.77 998.91 o -24 30 0 103655.35 108968.46 1251.58 o -21 30 0 110402.72 110867.98 1239.46 o -18 30 0 34185.31 33657.93 689.21 o -15 30 0 4551.33 3151.81 327.03 o -12 30 0 10667.46 10337.50 435.22 o -9 30 0 13714.49 14442.64 567.30 o -6 30 0 1835.21 1233.55 368.11 o -3 30 0 1585.27 1165.30 368.02 o 0 30 0 23659.62 23538.17 789.70 o -29 31 0 12644.58 12472.25 660.38 o -26 31 0 12042.49 12196.11 530.19 o -23 31 0 9036.41 8942.23 450.80 o -20 31 0 22263.69 21999.94 735.86 o -17 31 0 85.26 -136.38 263.82 o -14 31 0 52303.01 54799.54 1127.40 o -11 31 0 21305.76 22070.99 694.94 o -8 31 0 20633.20 21769.88 781.05 o -5 31 0 8714.98 8878.04 576.20 o -2 31 0 94.24 -282.93 360.12 o -31 32 0 2817.21 2133.58 482.82 o -28 32 0 534.45 14.51 341.74 o -25 32 0 30247.45 28979.83 844.81 o -22 32 0 34052.96 33547.10 837.62 o -19 32 0 9308.35 9601.41 457.15 o -16 32 0 12664.42 12834.60 516.91 o -13 32 0 114319.13 117811.46 1460.15 o -10 32 0 99326.24 101995.36 1456.26 o -7 32 0 41657.96 43419.31 1180.11 o -4 32 0 2436.23 1693.67 428.39 o -1 32 0 5826.72 5594.44 634.50 o -30 33 0 2490.96 1807.17 495.11 o -27 33 0 7717.27 7187.89 528.92 o -24 33 0 23042.63 24687.21 791.53 o -21 33 0 13771.56 13584.57 562.10 o -18 33 0 14621.43 14553.88 548.75 o -15 33 0 5487.47 6348.00 428.83 o -12 33 0 29464.38 31190.15 819.25 o -9 33 0 24032.81 24982.80 993.06 o -6 33 0 5356.26 5523.26 516.94 o -3 33 0 207.82 -368.61 368.61 o 0 33 0 818.13 546.87 497.74 o -32 34 0 9608.70 9924.64 742.13 o -29 34 0 4067.02 4179.84 582.53 o -26 34 0 582.60 480.68 375.38 o -23 34 0 389.31 390.44 332.96 o -20 34 0 10853.10 9696.98 487.37 o -17 34 0 2022.55 2383.14 343.15 o -14 34 0 43534.00 44516.42 966.52 o -11 34 0 10366.97 9820.21 597.28 o -8 34 0 5595.12 5785.11 728.89 o -5 34 0 1993.62 2799.26 463.43 o -2 34 0 6477.26 6007.15 605.73 o -34 35 0 26239.20 28093.35 1133.55 o -31 35 0 5144.98 5168.24 599.52 o -28 35 0 1014.56 892.31 408.98 o -25 35 0 7572.92 8387.47 547.04 o -22 35 0 3674.97 3248.80 431.15 o -19 35 0 19180.89 18049.51 645.99 o -16 35 0 35224.52 34158.10 871.89 o -13 35 0 71060.13 72676.89 1234.75 o -10 35 0 44499.15 45915.09 1113.08 o -7 35 0 6533.61 6541.00 582.84 o -4 35 0 1836.64 838.86 431.33 o -1 35 0 12502.16 13383.19 862.36 o -33 36 0 2525.39 1965.99 548.01 o -30 36 0 56.76 -67.22 424.41 o -27 36 0 514.88 665.79 371.99 o -24 36 0 177.10 -282.60 304.38 o -21 36 0 9319.37 9966.14 763.27 o -18 36 0 16904.63 15183.18 721.56 o -15 36 0 21476.39 22908.34 789.29 o -12 36 0 14502.93 13469.39 705.60 o -9 36 0 8780.33 9111.81 628.70 o -6 36 0 3818.65 3364.78 516.27 o -3 36 0 9132.75 8673.15 764.19 o 0 36 0 11467.89 11599.98 834.94 o -35 37 0 5865.60 4753.90 648.08 o -32 37 0 757.32 -448.87 448.87 o -29 37 0 3346.35 2601.02 474.00 o -26 37 0 17122.89 15805.25 707.67 o -23 37 0 13202.55 12769.28 647.16 o -20 37 0 254.54 444.74 409.66 o -17 37 0 1779.00 1890.04 473.89 o -14 37 0 11560.13 12744.13 649.38 o -11 37 0 4630.25 6017.75 660.27 o -8 37 0 1129.24 1633.30 465.23 o -5 37 0 12916.22 12825.72 826.07 o -2 37 0 37770.38 41284.92 1913.74 o -37 38 0 28682.42 35663.03 1461.17 o -34 38 0 14628.70 14561.21 878.70 o -31 38 0 57.78 -288.39 433.71 o -28 38 0 5029.04 5133.61 501.85 o -25 38 0 8710.31 9009.83 778.90 o -22 38 0 1409.15 1353.49 481.52 o -19 38 0 16051.64 14517.60 876.13 o -16 38 0 22174.21 22550.71 940.68 o -13 38 0 24536.00 25780.48 1429.21 o -10 38 0 6487.55 5475.65 569.75 o -7 38 0 1.07 -31.16 435.98 o -4 38 0 8525.09 9400.08 808.82 o -1 38 0 7790.79 9379.77 851.85 o -36 39 0 8210.08 8929.67 812.27 o -33 39 0 6335.60 5247.88 654.18 o -30 39 0 2714.92 3035.09 626.68 o -27 39 0 4964.42 6161.46 533.16 o -24 39 0 10192.50 10348.50 666.20 o -21 39 0 8778.62 8229.48 637.07 o -18 39 0 6204.14 6982.53 728.45 o -15 39 0 4310.31 3938.19 599.36 o -12 39 0 140.56 -412.80 412.80 o -9 39 0 82.36 145.80 441.22 o -6 39 0 4211.98 3993.65 670.31 o -3 39 0 11902.39 13350.82 1268.86 o 0 39 0 7671.82 8405.15 857.23 o -38 40 0 5769.43 6722.39 773.43 o -35 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2869.48 729.04 o -27 42 0 16691.28 15806.85 842.33 o -24 42 0 1411.37 2052.07 553.38 o -21 42 0 4304.34 4234.05 670.60 o -18 42 0 2681.88 2213.20 587.57 o -15 42 0 3738.02 2278.38 621.85 o -12 42 0 8282.66 9259.99 874.08 o -9 42 0 133.35 63.86 683.39 o -6 42 0 1889.36 2250.88 699.40 o -3 42 0 3464.76 2929.47 718.40 o 0 42 0 3014.95 3220.37 756.00 o -41 43 0 1646.78 1229.29 656.47 o -38 43 0 1183.15 368.84 563.63 o -35 43 0 1102.09 873.90 545.89 o -32 43 0 12760.40 13355.23 787.17 o -29 43 0 34919.41 37269.87 1611.71 o -26 43 0 53149.20 56796.95 1505.03 o -23 43 0 7471.43 8329.02 886.64 o -20 43 0 2627.20 2494.87 615.99 o -17 43 0 5030.16 5470.27 748.85 o -14 43 0 7932.83 7991.42 816.91 o -11 43 0 899.15 1480.79 879.31 o -8 43 0 2745.58 2050.35 910.15 o -5 43 0 7484.04 7498.77 1012.79 o -2 43 0 10329.16 10793.40 967.23 o -43 44 0 2152.81 1603.35 687.27 o -40 44 0 4616.01 3763.68 697.32 o -37 44 0 869.74 113.63 592.16 o -34 44 0 765.10 85.01 546.67 o -31 44 0 3079.11 2410.80 629.72 o -28 44 0 7998.64 9390.46 851.18 o -25 44 0 13172.13 13154.08 897.62 o -22 44 0 314.78 448.96 564.80 o -19 44 0 1486.46 1012.27 575.79 o -16 44 0 1734.16 2175.96 671.81 o -13 44 0 7520.02 8272.34 1004.10 o -10 44 0 2977.96 2784.84 935.78 o -7 44 0 3194.26 2073.87 971.02 o -4 44 0 1302.18 1497.85 830.15 o -1 44 0 314.58 -700.76 700.76 o -42 45 0 114.42 -503.05 631.67 o -39 45 0 322.52 985.37 632.92 o -36 45 0 1086.05 690.90 612.52 o -33 45 0 3719.40 3146.57 706.15 o -30 45 0 7025.52 8292.40 931.65 o -27 45 0 6728.75 6631.76 742.51 o -24 45 0 17.20 430.45 520.69 o -21 45 0 327.54 705.78 575.23 o -18 45 0 15466.49 15494.91 1036.34 o -15 45 0 25080.08 27459.40 1339.22 o -12 45 0 9268.05 9026.86 1197.93 o -9 45 0 517.95 830.75 885.46 o -6 45 0 657.85 510.03 886.84 o -3 45 0 861.83 909.13 810.22 o -41 46 0 869.62 1046.04 662.78 o -38 46 0 30.31 -74.09 769.63 o -35 46 0 5294.92 3303.73 840.60 o -32 46 0 13755.15 14571.45 1025.07 o -29 46 0 17999.55 22172.34 1204.09 o -26 46 0 15350.91 16028.61 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