#------------------------------------------------------------------------------ #$Date: 2022-01-01 06:20:04 +0200 (Sat, 01 Jan 2022) $ #$Revision: 271668 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108925.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_2108925 _cell_angle_alpha 90.000 _cell_angle_beta 107.775 _cell_angle_gamma 90.000 _cell_length_a 12.5085 _cell_length_b 9.3166 _cell_length_c 12.7894 _exptl_crystal_F_000 1217.04 _reflns_d_resolution_high 0.7570 _cod_data_source_file rm5054Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 483.41 _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 2 0 0 136.75 110.81 18.68 o 3 0 0 3473.25 3442.31 88.93 o 4 0 0 9899.86 9616.34 162.13 o 5 0 0 8742.48 7774.28 144.06 o 6 0 0 5163.90 5779.83 124.53 o 7 0 0 13284.14 13111.86 183.12 o 8 0 0 36191.71 35035.19 439.55 o 9 0 0 229.56 272.88 80.06 o 10 0 0 42.32 70.51 25.81 o 11 0 0 10127.77 9895.00 190.84 o 12 0 0 275.61 292.83 48.78 o 13 0 0 5363.03 5230.57 136.67 o 14 0 0 220.03 202.87 47.35 o 15 0 0 4111.91 4254.31 160.38 o 1 1 0 9934.64 9929.53 121.36 o 2 1 0 30.35 43.08 15.85 o 3 1 0 3472.38 3437.09 77.73 o 4 1 0 73517.18 71940.31 762.18 o 5 1 0 564.39 645.11 35.72 o 6 1 0 1360.93 1414.13 55.54 o 7 1 0 3091.76 3086.58 73.73 o 8 1 0 417.05 464.27 26.12 o 9 1 0 1027.70 1059.84 37.24 o 10 1 0 425.68 476.01 27.66 o 11 1 0 1164.31 1213.12 42.75 o 12 1 0 539.06 537.74 38.62 o 13 1 0 11.11 13.56 24.51 o 14 1 0 3.71 -7.47 28.10 o 15 1 0 2838.36 2932.04 85.78 o 0 2 0 3578.80 3287.22 110.96 o 1 2 0 401.70 399.20 20.86 o 2 2 0 510.89 442.57 27.34 o 3 2 0 97.21 63.91 49.54 o 4 2 0 108.23 50.28 21.18 o 5 2 0 10424.73 9656.47 130.19 o 6 2 0 13071.09 13791.35 143.79 o 7 2 0 182.12 183.49 17.10 o 8 2 0 162.62 178.97 22.12 o 9 2 0 2.82 9.22 16.55 o 10 2 0 13.77 8.43 18.68 o 11 2 0 12.99 3.33 19.96 o 12 2 0 850.75 834.20 41.10 o 13 2 0 1569.38 1598.96 57.20 o 14 2 0 1325.18 1302.56 55.83 o 15 2 0 36.76 24.72 32.73 o 1 3 0 52705.67 52870.48 707.70 o 2 3 0 84.05 91.00 18.11 o 3 3 0 4508.97 4811.87 84.64 o 4 3 0 4569.16 3589.37 64.37 o 5 3 0 4.63 -18.71 14.29 o 6 3 0 337.94 404.32 40.72 o 7 3 0 2641.90 2655.37 74.74 o 8 3 0 2761.34 2590.58 64.14 o 9 3 0 27993.17 27688.44 279.85 o 10 3 0 7518.39 7424.20 105.89 o 11 3 0 2236.12 2124.01 59.10 o 12 3 0 1090.82 1408.90 51.92 o 13 3 0 1.80 57.27 27.79 o 14 3 0 103.50 66.90 30.43 o 15 3 0 1274.98 1338.98 73.49 o 0 4 0 33340.42 33284.56 810.90 o 1 4 0 128.76 161.80 63.34 o 2 4 0 1499.51 1503.10 63.65 o 3 4 0 6768.58 6500.60 86.16 o 4 4 0 14388.08 14602.84 162.14 o 5 4 0 30638.55 29866.72 303.06 o 6 4 0 775.57 731.69 30.61 o 7 4 0 1923.61 1977.94 47.62 o 8 4 0 1029.61 1022.92 42.19 o 9 4 0 5.48 10.43 19.62 o 10 4 0 377.81 390.55 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34683.61 455.16 o 1 1 1 420.62 313.84 17.79 o 2 1 1 333.49 277.03 29.32 o 3 1 1 664.00 713.34 33.38 o 4 1 1 5878.50 5579.18 88.47 o 5 1 1 5102.67 4604.10 81.32 o 6 1 1 3338.10 3339.39 71.02 o 7 1 1 66.50 69.08 15.65 o 8 1 1 12554.45 12317.44 154.35 o 9 1 1 2508.37 2391.43 57.92 o 10 1 1 451.12 468.99 33.80 o 11 1 1 708.07 701.68 38.47 o 12 1 1 3385.45 3317.13 70.31 o 13 1 1 10975.66 10987.72 155.43 o 14 1 1 60.48 67.93 30.38 o 15 1 1 539.85 552.57 45.75 o -15 2 1 3806.22 3798.63 97.28 o -14 2 1 1562.72 1502.34 60.04 o -13 2 1 89.47 80.58 27.77 o -12 2 1 162.20 103.42 25.66 o -11 2 1 1000.31 938.89 41.29 o -10 2 1 4279.43 4235.06 73.71 o -9 2 1 152.66 192.48 22.05 o -8 2 1 5506.88 5599.69 79.88 o -7 2 1 12262.59 12060.28 143.35 o -6 2 1 14230.06 14072.00 158.39 o -5 2 1 2533.64 2912.23 49.90 o -4 2 1 48.27 62.42 28.26 o -3 2 1 9147.07 9543.05 192.98 o -2 2 1 41986.86 43270.39 732.36 o -1 2 1 853.50 892.95 39.90 o 0 2 1 3365.23 3284.55 64.03 o 1 2 1 5897.95 6063.73 87.95 o 2 2 1 486.42 502.98 27.41 o 3 2 1 300.16 319.25 19.78 o 4 2 1 10030.60 8955.98 137.36 o 5 2 1 2378.86 2509.14 49.34 o 6 2 1 4963.25 4936.61 90.64 o 7 2 1 5006.22 5041.53 82.26 o 8 2 1 11618.14 11152.33 146.60 o 9 2 1 29609.39 28958.93 320.85 o 10 2 1 640.18 629.19 40.07 o 11 2 1 206.85 184.72 44.35 o 12 2 1 118.41 131.64 27.29 o 13 2 1 6135.29 5953.88 136.49 o 14 2 1 95.09 73.72 31.12 o 15 2 1 1.51 -14.72 31.04 o -15 3 1 47.60 9.54 31.13 o -14 3 1 160.79 193.66 45.55 o -13 3 1 133.90 122.45 29.16 o -12 3 1 10.38 26.97 24.31 o -11 3 1 390.64 390.74 33.05 o -10 3 1 550.05 540.15 33.71 o -9 3 1 1591.76 1625.55 49.10 o -8 3 1 255.23 265.82 23.89 o -7 3 1 86.04 73.28 19.14 o -6 3 1 415.55 373.58 25.42 o -5 3 1 1990.85 2045.74 43.40 o -4 3 1 26.67 17.63 14.00 o -3 3 1 149.51 142.30 25.50 o -2 3 1 748.83 797.44 38.91 o -1 3 1 928.82 1009.42 66.83 o 0 3 1 717.65 821.59 47.16 o 1 3 1 943.50 894.86 36.12 o 2 3 1 375.28 269.62 26.71 o 3 3 1 2960.36 3259.72 73.17 o 4 3 1 367.65 427.26 27.34 o 5 3 1 6311.06 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33.67 o 1 8 1 585.73 586.97 49.71 o 2 8 1 61.82 40.44 29.07 o 3 8 1 6.02 29.92 33.24 o 4 8 1 6205.98 6106.98 133.22 o 5 8 1 225.97 249.34 42.68 o 6 8 1 207.52 156.15 40.34 o 7 8 1 58.61 115.96 38.79 o 8 8 1 3269.66 3345.73 116.09 o 9 8 1 7417.09 7565.41 149.84 o 10 8 1 234.83 224.99 44.45 o 11 8 1 1.49 -8.37 38.22 o -10 9 1 1204.90 1140.62 66.03 o -9 9 1 232.12 239.24 47.30 o -8 9 1 159.76 167.78 48.20 o -7 9 1 127.63 167.45 45.57 o -6 9 1 5314.19 5229.80 135.88 o -5 9 1 3.66 -6.52 36.92 o -4 9 1 82.54 77.24 47.22 o -3 9 1 2068.93 2065.88 103.69 o -2 9 1 38.19 19.59 40.32 o -1 9 1 82.76 51.56 44.18 o 0 9 1 268.56 409.76 63.45 o 1 9 1 29.51 29.15 34.44 o 2 9 1 1933.86 2045.70 102.71 o 3 9 1 877.75 848.99 64.18 o 4 9 1 638.01 661.21 58.65 o 5 9 1 3517.73 3739.97 115.12 o 6 9 1 400.73 343.50 56.51 o 7 9 1 12.26 -51.62 38.15 o 8 9 1 205.94 161.57 44.15 o 9 9 1 206.71 119.50 44.66 o 10 9 1 391.55 349.64 52.52 o -9 10 1 92.34 80.19 47.97 o -8 10 1 538.67 408.08 67.58 o -7 10 1 28.29 14.54 54.42 o -6 10 1 418.47 517.55 71.44 o -5 10 1 438.06 423.64 68.01 o -4 10 1 2.26 33.15 63.81 o -3 10 1 299.45 253.20 117.46 o -2 10 1 403.10 421.82 62.19 o -1 10 1 302.76 326.23 78.36 o 0 10 1 451.27 537.51 66.96 o 1 10 1 1801.97 1805.69 220.02 o 2 10 1 1232.54 1064.11 108.63 o 3 10 1 34.35 86.84 52.09 o 4 10 1 109.07 114.77 53.14 o 5 10 1 8.57 51.81 74.10 o 6 10 1 355.16 267.34 55.08 o 7 10 1 172.93 131.70 50.34 o 8 10 1 968.75 967.50 71.49 o -7 11 1 83.17 45.91 60.62 o -6 11 1 1157.73 1313.78 102.74 o -5 11 1 310.27 308.39 88.17 o -4 11 1 541.50 646.63 103.84 o -3 11 1 186.21 300.04 86.32 o -2 11 1 1539.30 1558.51 353.62 o -1 11 1 83.27 51.93 52.80 o 0 11 1 5400.79 5365.40 182.66 o 1 11 1 5.10 -30.85 65.13 o 2 11 1 82.94 76.24 73.20 o 3 11 1 27.95 -44.56 67.64 o 4 11 1 4388.56 4400.36 201.68 o 5 11 1 1794.27 1676.86 109.98 o 6 11 1 839.63 756.22 84.49 o -3 12 1 5.34 34.61 76.25 o -2 12 1 1188.89 1201.42 211.92 o -1 12 1 60.25 -35.21 94.75 o 0 12 1 52.61 23.24 67.71 o 1 12 1 492.35 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