#------------------------------------------------------------------------------ #$Date: 2019-06-15 07:15:48 +0300 (Sat, 15 Jun 2019) $ #$Revision: 216000 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021667.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_2021667 _cell_angle_alpha 90.000 _cell_angle_beta 96.053 _cell_angle_gamma 90.000 _cell_length_a 6.5123 _cell_length_b 8.8174 _cell_length_c 13.8763 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7494 _cod_data_source_file yf3176rgr560_asup3.hkl _cod_data_source_block rgr560_a _shelx_title ' RGR560_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.04 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 637.88 553.39 4.64 o 4 0 0 39.36 40.82 2.96 o 6 0 0 6313.12 6381.95 69.57 o 8 0 0 550.12 569.93 14.64 o 1 1 0 17357.28 15932.19 402.24 o 2 1 0 666.78 678.48 4.10 o 3 1 0 1964.65 1943.35 10.41 o 4 1 0 3181.61 3130.14 20.43 o 5 1 0 766.56 768.82 7.18 o 6 1 0 844.97 824.56 9.51 o 7 1 0 1215.57 1200.63 13.25 o 8 1 0 0.03 6.22 4.24 o 0 2 0 260.22 265.09 2.79 o 1 2 0 2632.03 2927.38 17.95 o 2 2 0 9.35 9.00 0.49 o 3 2 0 10500.81 10280.13 56.02 o 4 2 0 16.73 12.45 1.20 o 5 2 0 7382.14 7512.04 52.44 o 6 2 0 38.86 42.16 3.11 o 7 2 0 177.04 174.70 6.10 o 8 2 0 2.30 -4.32 4.32 o 1 3 0 2402.34 2317.15 11.83 o 2 3 0 7413.15 7575.58 44.30 o 3 3 0 2136.38 2196.78 14.23 o 4 3 0 5736.27 5731.57 38.85 o 5 3 0 324.12 333.44 4.65 o 6 3 0 1784.21 1748.55 15.76 o 7 3 0 419.22 407.65 7.94 o 8 3 0 22.73 21.54 5.57 o 0 4 0 37203.52 33070.27 609.52 o 1 4 0 486.61 482.17 3.30 o 2 4 0 2678.72 2674.66 25.03 o 3 4 0 950.91 997.90 7.91 o 4 4 0 28.67 27.59 1.71 o 5 4 0 76.01 94.36 3.51 o 6 4 0 2222.60 2240.68 18.68 o 7 4 0 2.96 -1.55 3.49 o 8 4 0 915.68 928.48 14.47 o 1 5 0 6191.58 6151.15 38.52 o 2 5 0 2159.44 2219.95 14.42 o 3 5 0 2673.79 2720.87 18.68 o 4 5 0 610.44 612.81 6.13 o 5 5 0 369.94 372.55 5.26 o 6 5 0 251.22 248.78 5.78 o 7 5 0 1498.25 1505.78 16.32 o 0 6 0 923.44 932.38 10.23 o 1 6 0 725.77 797.08 6.13 o 2 6 0 284.64 287.37 3.48 o 3 6 0 3505.28 3529.88 24.78 o 4 6 0 6.09 8.87 2.00 o 5 6 0 1220.43 1267.68 11.56 o 6 6 0 85.36 85.82 5.10 o 7 6 0 256.39 245.17 9.23 o 1 7 0 1496.74 1489.35 10.90 o 2 7 0 1976.23 1967.66 14.60 o 3 7 0 865.76 848.51 8.32 o 4 7 0 2146.72 2201.24 21.27 o 5 7 0 139.84 134.71 4.97 o 6 7 0 761.53 761.75 11.01 o 0 8 0 12419.16 12620.50 163.78 o 1 8 0 326.79 321.87 5.75 o 2 8 0 465.58 445.10 6.68 o 3 8 0 805.34 801.97 9.47 o 4 8 0 238.94 229.77 5.96 o 5 8 0 250.27 255.01 6.75 o 6 8 0 1693.81 1692.81 22.82 o 1 9 0 2020.77 1935.05 35.69 o 2 9 0 533.29 507.32 10.18 o 3 9 0 500.80 470.99 8.64 o 4 9 0 330.31 330.67 8.25 o 5 9 0 176.71 183.85 8.39 o 0 10 0 659.57 648.34 16.68 o 1 10 0 232.19 208.06 7.49 o 2 10 0 253.68 256.73 8.44 o 3 10 0 1514.05 1516.30 19.28 o 4 10 0 0.19 -0.94 4.78 o 1 11 0 206.16 196.51 9.01 o 2 11 0 710.68 700.81 13.01 o 3 11 0 31.96 25.65 5.65 o -7 0 1 1504.75 1435.06 20.04 o -5 0 1 4308.35 4375.24 48.15 o -3 0 1 12141.58 11304.69 83.24 o 1 0 1 12369.72 11249.84 127.07 o 3 0 1 19320.04 18487.39 129.85 o 5 0 1 2615.59 2626.44 25.53 o 7 0 1 101.84 93.24 8.73 o -8 1 1 182.60 178.11 7.66 o -7 1 1 455.88 454.07 7.45 o -6 1 1 3292.95 3261.70 26.63 o -5 1 1 28.29 27.82 1.77 o -4 1 1 3799.21 3836.87 23.96 o -3 1 1 3505.31 3360.40 17.73 o -2 1 1 351.46 414.88 2.91 o -1 1 1 23488.42 23896.27 853.00 o 1 1 1 3251.05 3383.85 22.28 o 2 1 1 4522.23 4600.59 22.39 o 3 1 1 190.00 188.37 1.81 o 4 1 1 6988.25 6994.22 45.13 o 5 1 1 773.93 781.42 7.53 o 6 1 1 574.52 561.89 7.11 o 7 1 1 1036.62 1010.55 12.65 o 8 1 1 182.41 165.78 8.01 o -8 2 1 558.65 564.76 11.71 o -7 2 1 20.10 16.69 3.07 o -6 2 1 581.17 581.80 7.03 o -5 2 1 50.99 107.04 5.54 o -4 2 1 1256.95 1234.66 9.24 o -3 2 1 58.50 62.92 2.30 o -2 2 1 5725.92 5755.22 28.99 o -1 2 1 2.26 -0.62 0.62 o 0 2 1 23047.54 20225.45 510.84 o 1 2 1 55.12 61.73 0.85 o 2 2 1 2030.59 2148.17 15.69 o 3 2 1 247.51 244.57 3.08 o 4 2 1 461.27 489.59 4.82 o 5 2 1 60.61 58.14 2.79 o 6 2 1 3076.70 3046.79 24.99 o 7 2 1 0.54 -3.79 4.83 o 8 2 1 1014.44 991.10 13.78 o -8 3 1 36.52 42.05 7.48 o -7 3 1 358.90 364.87 7.86 o -6 3 1 2454.90 2452.80 20.05 o -5 3 1 0.46 2.78 1.75 o -4 3 1 3575.08 3536.82 25.47 o -3 3 1 3745.51 3786.53 22.32 o -2 3 1 1335.88 1325.31 8.42 o -1 3 1 4096.58 4068.57 20.68 o 0 3 1 3526.39 3433.88 20.00 o 1 3 1 2602.58 2574.95 13.06 o 2 3 1 7732.32 7870.03 47.52 o 3 3 1 4.63 7.07 0.89 o 4 3 1 6078.01 6270.64 38.53 o 5 3 1 378.90 374.43 4.90 o 6 3 1 110.17 114.26 4.32 o 7 3 1 1500.48 1480.84 15.44 o 8 3 1 60.36 58.34 6.26 o -8 4 1 22.30 19.67 5.16 o -7 4 1 1309.93 1305.77 13.74 o -6 4 1 11.08 12.26 2.49 o -5 4 1 3463.64 3475.26 26.69 o -4 4 1 10.74 12.98 1.52 o -3 4 1 18548.75 18410.48 110.17 o -2 4 1 857.82 869.25 5.65 o -1 4 1 6.37 -0.92 0.92 o 0 4 1 2131.36 2120.83 12.55 o 1 4 1 27090.42 26297.64 141.66 o 2 4 1 46.49 49.84 1.52 o 3 4 1 14181.00 13954.73 119.45 o 4 4 1 104.27 117.63 2.54 o 5 4 1 2493.91 2569.40 19.02 o 6 4 1 134.08 129.18 5.08 o 7 4 1 170.57 158.34 6.42 o 8 4 1 45.17 37.71 5.31 o -7 5 1 170.33 174.62 7.27 o -6 5 1 2395.58 2367.78 19.05 o -5 5 1 72.37 81.38 3.70 o -4 5 1 2537.46 2540.10 18.47 o -3 5 1 1861.57 1895.10 13.50 o -2 5 1 1733.85 1834.43 11.47 o -1 5 1 1300.17 1184.61 8.94 o 0 5 1 4105.03 4285.81 32.48 o 1 5 1 3368.79 3528.44 23.26 o 2 5 1 3064.98 3055.45 20.51 o 3 5 1 188.81 195.96 3.15 o 4 5 1 4423.13 4553.04 29.64 o 5 5 1 284.99 294.45 4.62 o 6 5 1 100.14 101.73 5.38 o 7 5 1 646.87 622.97 10.13 o -7 6 1 18.59 13.53 4.53 o -6 6 1 448.41 439.33 7.62 o -5 6 1 267.07 266.68 5.34 o -4 6 1 1645.46 1733.16 14.58 o -3 6 1 211.15 214.01 3.63 o -2 6 1 4957.80 5056.10 32.31 o -1 6 1 40.46 41.01 2.27 o 0 6 1 10358.55 10346.67 76.77 o 1 6 1 221.83 223.57 2.81 o 2 6 1 2537.41 2648.87 18.15 o 3 6 1 857.05 877.17 8.25 o 4 6 1 538.02 565.91 6.23 o 5 6 1 68.07 72.33 3.79 o 6 6 1 3736.61 3860.76 31.84 o 7 6 1 3.92 0.00 5.04 o -6 7 1 58.12 53.06 4.53 o -5 7 1 123.25 124.92 5.08 o -4 7 1 1253.32 1267.74 11.71 o -3 7 1 1758.47 1766.00 14.78 o -2 7 1 28.49 31.38 2.11 o -1 7 1 7958.40 8004.20 60.19 o 0 7 1 13.01 15.52 1.69 o 1 7 1 1525.42 1564.11 12.32 o 2 7 1 2100.34 2031.50 14.53 o 3 7 1 176.95 172.82 4.01 o 4 7 1 126.39 122.29 4.41 o 5 7 1 1790.29 1789.41 15.92 o 6 7 1 162.18 160.45 7.27 o -6 8 1 124.44 133.19 8.38 o -5 8 1 1485.04 1530.27 15.33 o -4 8 1 8.71 10.37 2.81 o -3 8 1 4094.02 4113.65 34.22 o -2 8 1 769.57 772.15 8.76 o -1 8 1 11.54 14.27 2.26 o 0 8 1 1525.26 1525.01 15.02 o 1 8 1 4679.35 4572.38 37.26 o 2 8 1 33.98 29.24 2.49 o 3 8 1 4225.70 4286.30 32.49 o 4 8 1 324.03 342.90 6.46 o 5 8 1 607.98 631.99 10.17 o 6 8 1 184.50 195.08 8.77 o -5 9 1 18.19 24.79 4.93 o -4 9 1 1668.77 1659.16 18.74 o -3 9 1 89.95 88.70 5.69 o -2 9 1 662.66 638.09 9.65 o -1 9 1 113.74 111.95 5.63 o 0 9 1 1209.43 1165.38 14.88 o 1 9 1 239.02 241.29 8.61 o 2 9 1 2268.23 2178.93 26.17 o 3 9 1 32.56 43.17 4.30 o 4 9 1 2498.53 2544.13 26.22 o 5 9 1 1.29 9.59 4.97 o -4 10 1 278.31 251.19 10.31 o -3 10 1 244.51 245.32 8.81 o -2 10 1 832.10 857.75 13.26 o -1 10 1 10.34 5.60 3.78 o 0 10 1 1529.81 1565.20 19.16 o 1 10 1 246.59 245.46 8.07 o 2 10 1 233.32 235.77 8.25 o 3 10 1 551.15 545.42 10.51 o 4 10 1 86.72 95.76 8.69 o -3 11 1 901.21 848.29 19.84 o -2 11 1 1.73 2.46 4.94 o -1 11 1 2154.82 2185.93 25.40 o 0 11 1 1.60 9.38 4.49 o 1 11 1 842.17 800.21 13.52 o 2 11 1 121.83 122.77 8.05 o -8 0 2 1101.21 1089.73 22.56 o -6 0 2 21.36 23.23 3.53 o -4 0 2 727.55 640.41 7.93 o 0 0 2 5645.85 5330.90 93.96 o 2 0 2 71.29 59.85 1.82 o 4 0 2 20580.89 20029.43 172.40 o 6 0 2 2672.68 2647.63 47.85 o 8 0 2 1205.08 1201.15 21.80 o -8 1 2 206.92 208.29 9.10 o -7 1 2 293.14 286.05 6.31 o -6 1 2 2243.59 2202.04 19.00 o -5 1 2 605.31 589.55 6.36 o -4 1 2 550.66 538.87 4.58 o -3 1 2 15102.91 14107.82 70.30 o -2 1 2 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723.87 4.58 o 0 3 2 20043.58 18606.50 102.67 o 1 3 2 2866.29 3038.54 14.78 o 2 3 2 6321.43 6571.09 47.07 o 3 3 2 1425.01 1472.93 9.71 o 4 3 2 4275.65 4425.00 34.12 o 5 3 2 568.66 553.48 6.11 o 6 3 2 83.35 83.96 4.57 o 7 3 2 1235.60 1205.96 15.27 o 8 3 2 180.59 185.94 8.99 o -8 4 2 412.85 402.43 10.02 o -7 4 2 28.57 28.62 3.98 o -6 4 2 4.90 3.71 2.45 o -5 4 2 182.19 203.80 4.35 o -4 4 2 2022.77 2060.54 15.73 o -3 4 2 270.88 282.65 7.54 o -2 4 2 17995.27 17188.03 121.24 o -1 4 2 76.04 74.10 1.55 o 0 4 2 5918.45 5863.42 33.07 o 1 4 2 1380.56 1393.50 8.35 o 2 4 2 18.00 13.22 0.92 o 3 4 2 410.61 424.23 4.26 o 4 4 2 5392.58 5597.83 38.61 o 5 4 2 6.02 8.55 1.71 o 6 4 2 2907.50 2911.81 26.80 o 7 4 2 39.36 33.72 3.69 o -7 5 2 191.12 178.29 7.56 o -6 5 2 402.04 394.05 6.28 o -5 5 2 1157.94 1163.43 10.93 o -4 5 2 992.26 1009.95 8.48 o -3 5 2 7256.87 7199.19 45.37 o -2 5 2 100.36 105.27 2.28 o -1 5 2 4414.66 4340.60 30.58 o 0 5 2 3837.88 3931.96 28.81 o 1 5 2 2453.51 2498.49 16.89 o 2 5 2 578.17 551.30 4.52 o 3 5 2 1485.18 1548.29 11.88 o 4 5 2 662.27 693.49 6.09 o 5 5 2 2520.07 2551.39 19.59 o 6 5 2 20.42 23.14 3.13 o 7 5 2 1610.69 1592.47 17.78 o -7 6 2 580.61 579.72 10.89 o -6 6 2 0.73 1.88 2.99 o -5 6 2 1381.99 1396.32 12.27 o -4 6 2 96.73 94.35 3.44 o -3 6 2 1028.02 1068.09 8.86 o -2 6 2 387.21 397.86 4.77 o -1 6 2 617.25 700.75 6.84 o 0 6 2 674.28 669.25 6.75 o 1 6 2 2888.81 2861.07 20.03 o 2 6 2 22.47 25.13 2.15 o 3 6 2 3967.85 4207.27 31.52 o 4 6 2 246.99 253.12 4.62 o 5 6 2 465.42 467.44 6.19 o 6 6 2 243.93 235.79 7.96 o 7 6 2 19.08 19.54 5.79 o -6 7 2 1566.13 1589.00 16.07 o -5 7 2 393.26 390.06 6.59 o -4 7 2 1122.48 1123.39 10.76 o -3 7 2 1197.64 1175.81 11.31 o -2 7 2 0.40 2.39 1.88 o -1 7 2 886.27 897.06 9.26 o 0 7 2 4588.70 4524.86 34.96 o 1 7 2 1372.83 1341.23 11.40 o 2 7 2 1970.57 2014.43 14.92 o 3 7 2 506.24 494.35 6.18 o 4 7 2 1406.01 1407.08 12.22 o 5 7 2 987.92 1011.96 10.70 o 6 7 2 27.13 33.20 4.49 o -6 8 2 102.30 92.55 6.58 o -5 8 2 203.99 224.98 7.93 o -4 8 2 404.58 406.14 6.83 o -3 8 2 181.89 191.86 5.38 o -2 8 2 8070.20 8135.04 67.80 o -1 8 2 180.10 174.56 4.80 o 0 8 2 941.32 949.39 10.63 o 1 8 2 1057.12 1027.96 11.29 o 2 8 2 208.99 190.20 5.19 o 3 8 2 728.24 726.60 8.60 o 4 8 2 3132.77 3162.69 25.21 o 5 8 2 31.28 29.23 4.18 o 6 8 2 921.30 959.30 14.50 o -5 9 2 267.59 260.93 10.18 o -4 9 2 221.24 213.28 8.03 o -3 9 2 2328.34 2374.17 24.22 o -2 9 2 67.89 67.53 4.47 o -1 9 2 1631.58 1602.38 22.05 o 0 9 2 655.84 607.04 8.71 o 1 9 2 447.33 413.92 9.96 o 2 9 2 476.03 495.81 10.44 o 3 9 2 458.40 454.16 8.86 o 4 9 2 134.17 141.37 7.52 o 5 9 2 766.13 754.85 13.75 o -4 10 2 118.85 134.37 10.30 o -3 10 2 315.53 305.44 8.83 o -2 10 2 368.68 360.22 9.24 o -1 10 2 297.14 281.19 8.16 o 0 10 2 450.09 458.48 9.70 o 1 10 2 1537.81 1551.13 19.09 o 2 10 2 21.10 19.72 4.02 o 3 10 2 2901.63 3047.85 30.83 o 4 10 2 320.78 304.60 11.06 o -3 11 2 147.21 124.62 9.60 o -2 11 2 0.98 -1.68 4.66 o -1 11 2 111.78 116.86 8.28 o 0 11 2 1300.86 1287.26 16.56 o 1 11 2 119.48 129.93 8.00 o 2 11 2 1094.63 1087.86 15.52 o -7 0 3 1600.04 1623.04 21.97 o -5 0 3 2404.19 2399.38 33.67 o -3 0 3 117.43 104.10 3.59 o -1 0 3 4344.12 4343.08 33.47 o 1 0 3 27546.76 27558.62 919.07 o 3 0 3 6561.91 6773.67 77.92 o 5 0 3 195.10 210.53 5.54 o 7 0 3 1442.88 1500.05 26.09 o -8 1 3 716.68 718.61 12.71 o -7 1 3 2.87 1.08 2.86 o -6 1 3 2739.52 2686.20 23.44 o -5 1 3 795.12 744.63 7.06 o -4 1 3 185.68 208.09 2.81 o -3 1 3 18345.41 17355.67 98.30 o -2 1 3 481.15 422.19 2.87 o -1 1 3 1395.35 1415.54 8.11 o 0 1 3 15949.05 14676.42 95.70 o 1 1 3 185.98 200.26 1.78 o 2 1 3 5934.63 6009.37 30.92 o 3 1 3 3436.31 3501.25 21.22 o 4 1 3 1188.25 1204.13 9.05 o 5 1 3 1520.45 1479.91 11.08 o 6 1 3 609.09 601.83 8.39 o 7 1 3 975.68 972.25 13.80 o 8 1 3 529.92 525.62 11.25 o -8 2 3 153.46 158.97 9.02 o -7 2 3 19.24 21.39 3.44 o -6 2 3 723.49 705.10 7.70 o -5 2 3 6.95 10.37 1.77 o -4 2 3 2307.78 2329.59 17.24 o -3 2 3 9.42 8.16 0.90 o -2 2 3 12641.79 12276.79 65.01 o -1 2 3 1.88 4.25 0.43 o 0 2 3 4463.29 4656.85 24.46 o 1 2 3 292.03 290.44 2.25 o 2 2 3 94.74 123.34 1.55 o 3 2 3 265.06 271.85 3.10 o 4 2 3 9209.62 9174.75 61.09 o 5 2 3 0.28 0.90 1.54 o 6 2 3 3056.85 3058.18 29.01 o 7 2 3 8.36 4.28 3.77 o 8 2 3 300.59 301.42 9.73 o -8 3 3 587.64 581.94 10.78 o -7 3 3 0.81 1.75 3.37 o -6 3 3 1587.97 1522.29 15.89 o -5 3 3 1222.72 1211.33 10.44 o -4 3 3 185.92 193.34 3.26 o -3 3 3 7966.43 7804.38 43.78 o -2 3 3 1454.30 1432.32 10.71 o -1 3 3 1328.98 1252.92 7.21 o 0 3 3 15688.42 14979.39 84.94 o 1 3 3 66.60 62.12 1.09 o 2 3 3 7878.30 8140.67 64.02 o 3 3 3 1564.06 1546.93 16.36 o 4 3 3 348.02 353.81 4.42 o 5 3 3 1770.99 1785.47 14.90 o 6 3 3 434.01 426.07 7.01 o 7 3 3 666.45 648.04 10.95 o 8 3 3 810.19 794.63 13.52 o -8 4 3 0.19 -1.59 4.67 o -7 4 3 1018.33 1045.54 12.61 o -6 4 3 25.01 22.11 2.66 o -5 4 3 5117.36 5203.20 38.79 o -4 4 3 174.13 189.58 3.28 o -3 4 3 12.15 13.82 1.37 o -2 4 3 811.02 817.37 5.72 o -1 4 3 18725.55 18314.40 177.85 o 0 4 3 79.45 69.62 1.64 o 1 4 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