#------------------------------------------------------------------------------ #$Date: 2017-07-29 08:51:22 +0300 (Sat, 29 Jul 2017) $ #$Revision: 199402 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108139.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_2108139 _cell_angle_alpha 90.000 _cell_angle_beta 106.636 _cell_angle_gamma 90.000 _cell_length_a 12.6545 _cell_length_b 7.6693 _cell_length_c 15.9343 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7981 _cod_data_source_file lc5089structure1sup2.hkl _cod_data_source_block structure1 _shelx_title ' water_structure1_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.99 _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 7605.12 6598.43 146.52 o 3 0 0 31680.56 30682.32 504.64 o 4 0 0 10584.85 11305.37 217.94 o 5 0 0 75.57 100.17 41.67 o 6 0 0 4885.38 4706.46 145.06 o 7 0 0 407.14 394.19 58.14 o 8 0 0 1459.05 1372.53 95.76 o 9 0 0 89.46 81.61 62.89 o 10 0 0 570.17 515.87 84.06 o 11 0 0 1.68 -12.27 89.73 o 12 0 0 401.12 377.87 90.63 o 13 0 0 211.27 136.11 184.62 o 14 0 0 8.86 78.64 85.26 o 15 0 0 897.47 807.11 127.46 o 1 1 0 985.94 980.99 29.82 o 2 1 0 61.63 13.13 16.19 o 3 1 0 14396.65 14601.20 228.33 o 4 1 0 3000.48 3147.74 82.11 o 5 1 0 535.56 568.35 46.21 o 6 1 0 528.41 617.15 48.89 o 7 1 0 0.19 59.77 32.81 o 8 1 0 102.66 40.34 37.91 o 9 1 0 73.20 150.68 40.25 o 10 1 0 33.00 33.36 22.56 o 11 1 0 0.17 4.43 39.47 o 12 1 0 65.37 2.36 42.28 o 13 1 0 7.04 82.76 47.25 o 14 1 0 35.81 -59.89 59.89 o 15 1 0 10.12 -61.80 61.80 o 1 2 0 85.30 188.21 59.92 o 2 2 0 2197.43 1994.21 120.31 o 3 2 0 7977.19 7879.39 184.38 o 4 2 0 2882.44 3154.79 90.08 o 5 2 0 11341.82 11238.92 204.03 o 6 2 0 729.50 811.74 57.74 o 7 2 0 1112.88 1040.91 88.75 o 8 2 0 1284.89 1256.88 77.69 o 9 2 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63.27 o -4 3 1 8582.16 8737.08 168.88 o -3 3 1 215.30 268.31 36.57 o -2 3 1 6509.52 6197.52 172.46 o 0 3 1 1087.06 1257.63 119.85 o 1 3 1 3550.57 3492.62 136.15 o 2 3 1 5117.71 5091.36 139.37 o 3 3 1 5462.00 5189.01 121.85 o 4 3 1 3627.32 3531.48 129.94 o 5 3 1 146.42 179.30 39.21 o 6 3 1 1901.18 1909.10 80.27 o 7 3 1 324.46 362.17 53.25 o 8 3 1 367.73 491.88 71.93 o 9 3 1 1047.43 927.33 72.36 o 10 3 1 27.83 16.32 44.98 o 11 3 1 626.54 649.40 96.90 o 12 3 1 370.34 334.89 65.17 o 13 3 1 264.30 273.70 107.86 o 14 3 1 118.99 185.94 164.32 o -14 4 1 179.50 224.92 198.56 o -13 4 1 322.57 329.66 109.81 o -12 4 1 4.46 -47.00 70.72 o -11 4 1 10.17 -10.08 104.63 o -10 4 1 69.32 98.46 54.92 o -9 4 1 62.63 86.69 53.62 o -8 4 1 97.56 24.50 72.59 o -7 4 1 1.47 -24.36 46.58 o -6 4 1 249.38 208.96 50.72 o -5 4 1 477.35 587.65 57.34 o -4 4 1 64.83 54.19 38.07 o -3 4 1 2.92 50.06 48.49 o -2 4 1 0.13 8.47 75.30 o -1 4 1 89.95 168.76 79.06 o 0 4 1 171.71 219.27 87.53 o 1 4 1 85.29 111.93 56.42 o 2 4 1 368.04 388.06 99.77 o 3 4 1 277.46 211.14 50.44 o 4 4 1 41.55 53.14 31.33 o 5 4 1 6.92 -25.37 42.48 o 6 4 1 109.83 223.69 48.61 o 7 4 1 21.13 19.74 46.94 o 8 4 1 13.48 24.47 46.17 o 9 4 1 161.55 161.92 55.27 o 10 4 1 762.64 664.10 70.22 o 11 4 1 1.24 -20.12 68.68 o 12 4 1 71.92 264.39 71.37 o 13 4 1 36.16 -44.76 68.21 o -13 5 1 28.85 -76.73 76.73 o -12 5 1 434.57 429.05 114.85 o -11 5 1 4.77 -58.89 72.20 o -10 5 1 1313.42 1144.70 98.90 o -9 5 1 2380.20 2754.19 122.58 o -8 5 1 10.79 -47.49 47.49 o -7 5 1 2422.80 2586.45 100.85 o -6 5 1 490.37 523.42 71.13 o -5 5 1 167.18 167.45 52.47 o -4 5 1 2428.71 2506.93 133.58 o -3 5 1 334.95 513.79 66.26 o -2 5 1 1561.99 1450.86 168.44 o -1 5 1 2355.59 2355.26 172.21 o 0 5 1 422.07 317.15 102.28 o 1 5 1 4039.01 3729.92 213.94 o 2 5 1 140.81 242.17 96.00 o 3 5 1 2718.31 2411.82 111.60 o 4 5 1 1127.83 1247.23 96.27 o 5 5 1 50.52 94.85 44.05 o 6 5 1 577.27 568.23 67.75 o 7 5 1 178.10 192.96 57.97 o 8 5 1 1253.06 1253.45 138.88 o 9 5 1 292.81 173.65 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