#------------------------------------------------------------------------------ #$Date: 2019-07-06 06:56:05 +0300 (Sat, 06 Jul 2019) $ #$Revision: 216788 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021699.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_2021699 _cell_angle_alpha 90.000 _cell_angle_beta 99.286 _cell_angle_gamma 90.000 _cell_length_a 19.7746 _cell_length_b 6.7721 _cell_length_c 25.0692 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.8093 _cod_data_source_file yp31861sup3.hkl _cod_data_source_block 1 _shelx_title ' F-M-6 IP1-1936: [Pb(L)2(SCN)2] in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.18 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 885.55 1300.61 336.38 o 4 0 0 106352.25 113174.85 1597.47 o 5 0 0 1219.44 1917.98 331.37 o 6 0 0 14621.61 13582.21 375.77 o 7 0 0 6099.95 6465.05 282.09 o 8 0 0 46216.39 43837.78 460.40 o 9 0 0 28235.90 29469.54 368.17 o 10 0 0 64510.64 65606.58 1117.27 o 11 0 0 23673.48 23215.67 378.99 o 12 0 0 21949.32 23518.63 298.27 o 13 0 0 31691.73 31946.09 800.54 o 14 0 0 374.44 330.28 167.47 o 15 0 0 12932.03 12781.58 307.88 o 16 0 0 4446.28 4187.86 183.45 o 17 0 0 22575.85 22829.04 254.80 o 18 0 0 34.38 -18.32 159.66 o 19 0 0 13906.84 14633.78 296.98 o 20 0 0 223.04 251.65 196.39 o 21 0 0 7576.81 8693.44 299.20 o 22 0 0 373.29 690.31 244.28 o 23 0 0 4451.50 4173.31 272.20 o 24 0 0 1984.79 1468.67 257.86 o 1 1 0 60708.92 62660.96 418.68 o 2 1 0 991.50 624.31 125.02 o 3 1 0 20271.50 22867.64 461.74 o 4 1 0 11884.20 11527.73 383.35 o 5 1 0 87372.88 95766.97 613.69 o 6 1 0 2978.45 3129.21 168.81 o 7 1 0 30488.58 31711.07 304.15 o 8 1 0 5162.33 5429.41 182.29 o 9 1 0 17858.37 17888.61 328.66 o 10 1 0 15823.24 16461.84 223.67 o 11 1 0 2975.70 2717.58 167.92 o 12 1 0 20072.74 19732.06 233.12 o 13 1 0 3844.91 3746.07 161.50 o 14 1 0 11692.68 11221.13 301.40 o 15 1 0 622.37 718.25 143.75 o 16 1 0 6879.62 6759.85 234.07 o 17 1 0 430.84 457.33 126.12 o 18 1 0 8605.25 8323.95 158.36 o 19 1 0 2.60 -34.80 115.75 o 20 1 0 5443.17 5451.41 140.53 o 21 1 0 733.13 774.56 145.76 o 22 1 0 4008.40 4328.86 158.87 o 23 1 0 364.04 308.59 147.75 o 0 2 0 17252.31 15801.67 322.01 o 1 2 0 389.11 175.40 113.12 o 2 2 0 61168.58 68962.34 476.59 o 3 2 0 994.58 648.83 108.47 o 4 2 0 10379.15 11782.62 158.71 o 5 2 0 3095.08 3076.28 136.36 o 6 2 0 1375.55 1480.67 123.77 o 7 2 0 4360.90 3796.35 139.00 o 8 2 0 1177.09 1303.20 131.97 o 9 2 0 4805.81 4247.17 143.56 o 10 2 0 1417.08 1730.71 111.99 o 11 2 0 265.63 244.51 123.09 o 12 2 0 346.65 320.38 125.61 o 13 2 0 31.71 -4.78 125.87 o 14 2 0 212.56 256.99 136.05 o 15 2 0 858.46 894.63 131.64 o 16 2 0 0.41 19.29 127.79 o 17 2 0 379.17 373.78 136.85 o 18 2 0 1235.62 1175.23 131.43 o 19 2 0 722.44 784.60 123.07 o 20 2 0 174.21 261.68 147.80 o 21 2 0 11.86 92.30 145.88 o 22 2 0 88.46 173.20 152.50 o 23 2 0 19.99 17.14 140.37 o 1 3 0 34807.71 36412.86 206.99 o 2 3 0 1993.10 1809.61 98.00 o 3 3 0 26831.27 28887.59 471.48 o 4 3 0 956.68 871.04 92.78 o 5 3 0 11479.92 12762.85 291.24 o 6 3 0 1527.48 1592.83 96.37 o 7 3 0 12646.40 12681.51 280.11 o 8 3 0 3733.57 3716.46 124.00 o 9 3 0 12093.83 11492.14 170.88 o 10 3 0 9045.29 8848.39 148.04 o 11 3 0 8090.20 8038.16 147.19 o 12 3 0 7952.21 7678.46 127.02 o 13 3 0 72.50 165.01 98.31 o 14 3 0 6608.75 6656.39 206.50 o 15 3 0 26.97 -19.42 99.45 o 16 3 0 3558.89 3596.13 199.70 o 17 3 0 202.05 138.92 101.92 o 18 3 0 3283.31 3145.17 122.73 o 19 3 0 20.67 45.71 138.08 o 20 3 0 5453.87 6201.04 162.32 o 21 3 0 3.04 33.27 137.00 o 22 3 0 2265.90 1758.35 143.39 o 0 4 0 25694.95 25172.24 229.38 o 1 4 0 75.73 109.59 83.32 o 2 4 0 31118.06 31707.83 365.92 o 3 4 0 3534.15 3684.38 99.68 o 4 4 0 22154.49 21968.85 380.14 o 5 4 0 4648.18 4573.58 110.19 o 6 4 0 21870.76 21454.93 222.42 o 7 4 0 9257.78 8709.89 117.86 o 8 4 0 18344.83 18423.45 493.66 o 9 4 0 16036.92 15687.73 355.85 o 10 4 0 9254.76 9369.12 147.40 o 11 4 0 8324.15 8115.78 188.22 o 12 4 0 4014.81 3884.41 186.88 o 13 4 0 9875.76 9770.71 165.21 o 14 4 0 3215.36 3072.41 104.46 o 15 4 0 11181.41 10857.56 277.15 o 16 4 0 837.38 807.23 101.85 o 17 4 0 4212.09 4123.71 178.45 o 18 4 0 64.00 -41.31 122.18 o 19 4 0 5312.20 5702.31 144.79 o 20 4 0 11.55 160.60 127.03 o 21 4 0 4572.26 3506.42 149.91 o 1 5 0 10659.08 10846.13 182.57 o 2 5 0 698.82 770.99 84.73 o 3 5 0 15918.07 15585.68 155.98 o 4 5 0 2351.14 2335.55 92.42 o 5 5 0 16085.12 16161.30 280.20 o 6 5 0 3910.68 3924.00 99.07 o 7 5 0 13025.30 13008.35 225.98 o 8 5 0 3594.29 3460.75 100.61 o 9 5 0 4859.55 4948.07 190.80 o 10 5 0 5708.32 5657.11 122.24 o 11 5 0 3088.14 3013.35 117.19 o 12 5 0 4438.03 4114.24 310.86 o 13 5 0 2575.18 2307.82 124.74 o 14 5 0 5589.57 5324.18 278.16 o 15 5 0 1663.00 1973.40 138.76 o 16 5 0 5855.37 6103.92 137.01 o 17 5 0 559.43 577.64 118.18 o 18 5 0 2794.68 2646.02 146.31 o 19 5 0 16.35 6.95 120.87 o 0 6 0 1128.45 1071.21 131.43 o 1 6 0 17.03 8.59 83.77 o 2 6 0 832.81 813.41 83.04 o 3 6 0 26.73 84.25 78.83 o 4 6 0 45.63 123.27 78.90 o 5 6 0 496.89 467.12 80.93 o 6 6 0 132.28 55.79 80.22 o 7 6 0 647.22 622.55 83.18 o 8 6 0 651.95 673.97 82.90 o 9 6 0 647.53 692.15 97.71 o 10 6 0 1260.59 1191.57 107.46 o 11 6 0 601.46 579.98 98.80 o 12 6 0 435.04 364.74 124.72 o 13 6 0 80.50 -41.26 125.61 o 14 6 0 22.98 12.07 133.40 o 15 6 0 730.39 653.30 131.96 o 16 6 0 2.99 120.31 130.02 o 1 7 0 1750.67 1557.14 85.74 o 2 7 0 1.75 43.10 77.82 o 3 7 0 1771.91 1509.48 86.84 o 4 7 0 405.66 295.48 91.14 o 5 7 0 3118.44 3401.66 180.83 o 6 7 0 322.09 404.28 101.30 o 7 7 0 1365.70 1529.24 105.99 o 8 7 0 865.88 1027.60 110.21 o 9 7 0 796.17 740.63 106.59 o 10 7 0 268.94 232.36 121.53 o 11 7 0 405.92 355.60 122.43 o 12 7 0 475.12 235.73 124.83 o 13 7 0 246.54 361.06 153.81 o 0 8 0 3569.38 3620.19 292.37 o 1 8 0 22.38 10.74 97.94 o 2 8 0 3243.17 3369.93 181.49 o 3 8 0 548.69 537.91 118.32 o 4 8 0 4941.74 4515.47 121.35 o 5 8 0 1058.39 944.58 105.30 o 6 8 0 4479.21 3865.80 209.55 o -24 1 1 216.13 105.93 139.25 o -23 1 1 902.82 834.69 144.08 o -22 1 1 578.70 537.09 142.13 o -21 1 1 1939.31 1943.95 151.48 o -20 1 1 1281.52 1106.91 122.02 o -19 1 1 1426.08 1327.90 126.22 o -18 1 1 2109.35 1833.86 131.37 o -17 1 1 6577.19 6381.87 169.92 o -16 1 1 3483.26 3237.87 146.52 o -15 1 1 970.25 1013.84 140.06 o -14 1 1 10265.32 10504.02 186.45 o -13 1 1 135.78 145.08 143.95 o -12 1 1 8451.61 8519.48 188.71 o -11 1 1 5216.28 5250.73 182.11 o -10 1 1 32238.76 35274.66 365.38 o -9 1 1 3892.59 4792.88 171.66 o -8 1 1 36721.93 38553.50 309.77 o -7 1 1 707.44 1024.95 162.18 o -6 1 1 43749.20 43448.19 809.56 o -5 1 1 275.17 95.35 199.94 o -4 1 1 22970.32 23568.06 362.79 o -3 1 1 3883.79 3354.52 180.59 o -2 1 1 8020.94 9149.66 189.93 o -1 1 1 9824.65 11232.28 206.57 o 0 1 1 21266.65 27271.91 293.15 o 1 1 1 68121.65 81076.53 567.94 o 2 1 1 41378.08 44457.06 664.32 o 3 1 1 15764.75 17433.51 709.53 o 4 1 1 11843.78 11273.29 343.60 o 5 1 1 59168.00 60807.29 1468.46 o 6 1 1 446.46 508.34 153.79 o 7 1 1 50881.23 49928.77 569.78 o 8 1 1 5303.70 4783.27 176.98 o 9 1 1 23427.72 24550.30 288.66 o 10 1 1 7411.01 7332.12 182.82 o 11 1 1 18042.56 18900.76 248.37 o 12 1 1 30.55 84.78 150.97 o 13 1 1 8903.25 9106.92 191.43 o 14 1 1 2570.20 2580.73 149.03 o 15 1 1 7451.11 7512.49 174.47 o 16 1 1 3739.93 3692.86 153.10 o 17 1 1 7363.25 7382.92 156.29 o 18 1 1 11420.79 11269.30 167.75 o 19 1 1 3170.39 3180.80 139.48 o 20 1 1 4548.14 4129.94 144.74 o 21 1 1 521.35 608.34 143.05 o 22 1 1 2427.99 2624.97 169.17 o 23 1 1 229.82 313.09 139.71 o -23 2 1 1423.21 1490.30 151.47 o -22 2 1 5182.67 5069.64 175.91 o -21 2 1 2023.14 2478.05 165.13 o -20 2 1 4576.69 5111.85 165.06 o -19 2 1 4355.32 4109.87 149.91 o -18 2 1 8023.60 7903.54 168.47 o -17 2 1 5704.45 5672.45 226.80 o -16 2 1 2749.05 2844.75 143.08 o -15 2 1 18427.51 18011.49 207.80 o -14 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