#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:52:36 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181893 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/93/2239366.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2239366 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 24.21050 _cell_length_b 24.2105 _cell_length_c 15.7745 _exptl_crystal_F_000 3744.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file su2714Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I R-3 R 0.04 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 749.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3-x+y,2/3-x,2/3+z 1/3-x,2/3-y,2/3-z 1/3+y,2/3-x+y,2/3-z 1/3+x-y,2/3+x,2/3-z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3-x+y,1/3-x,1/3+z 2/3-x,1/3-y,1/3-z 2/3+y,1/3-x+y,1/3-z 2/3+x-y,1/3+x,1/3-z 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 _refln_sint/lambda 1 -2 0 48887.45 0.22 2.28 o 0.04130 0 3 0 71157.26 90763.05 534.33 o 0.07154 -2 4 0 16023.50 12413.13 85.87 o 0.08261 -4 5 0 162698.14 159044.25 1040.34 o 0.10928 -1 5 0 139137.44 141977.48 971.37 o 0.10928 -3 6 0 230324.66 235807.03 1669.60 o 0.12391 0 6 0 37468.39 38297.64 303.60 o 0.14308 -5 7 0 15445.57 15531.85 141.81 o 0.14893 -2 7 0 70136.47 67303.41 506.40 o 0.14893 -7 8 0 25494.93 24050.95 207.29 o 0.18004 -4 8 0 1543.74 830.80 41.33 o 0.16522 -1 8 0 236.59 409.63 36.21 o 0.18004 -6 9 0 459.79 311.31 31.32 o 0.18928 -3 9 0 5546.93 6733.95 93.26 o 0.18928 0 9 0 43064.59 44707.67 367.64 o 0.21462 -8 10 0 9391.39 9368.17 116.08 o 0.21856 -5 10 0 43586.23 40516.04 324.65 o 0.20652 -2 10 0 67283.13 62930.36 478.82 o 0.21856 -10 11 0 15687.02 16131.49 174.28 o 0.25124 -7 11 0 21784.44 19776.26 199.76 o 0.22997 -4 11 0 1354.10 1405.57 60.51 o 0.22997 -1 11 0 12813.22 13845.17 158.33 o 0.25124 -9 12 0 41097.41 38342.73 313.40 o 0.25795 -6 12 0 10094.25 9834.02 129.99 o 0.24783 -3 12 0 2256.45 2362.37 77.22 o 0.25795 0 12 0 422.82 245.27 46.43 o 0.28617 -11 13 0 1637.31 1734.94 75.91 o 0.28913 -8 13 0 43429.74 39336.99 335.48 o 0.27085 -5 13 0 21399.25 22526.04 240.17 o 0.27085 -2 13 0 5232.87 3820.02 95.78 o 0.28913 -13 14 0 2674.42 2288.75 92.67 o 0.32260 -10 14 0 4731.16 4268.06 106.19 o 0.29785 -7 14 0 31888.46 30088.19 279.89 o 0.28913 -4 14 0 5395.00 4644.04 113.81 o 0.29785 -1 14 0 2255.47 1979.81 87.17 o 0.32260 -12 15 0 34178.69 31702.08 289.73 o 0.32784 -9 15 0 22241.18 22904.36 246.34 o 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8640.78 9062.98 190.01 o 0.40680 -2 19 0 1012.82 716.70 106.28 o 0.43123 -19 20 0 12089.00 12530.19 275.60 o 0.46548 -16 20 0 1516.35 1593.79 145.21 o 0.43712 -13 20 0 4742.35 4707.57 156.09 o 0.41919 -10 20 0 1754.49 1813.43 115.80 o 0.41304 -7 20 0 1132.05 993.58 113.13 o 0.41919 -4 20 0 46565.57 45964.73 596.43 o 0.43712 -1 20 0 1775.64 2178.10 160.71 o 0.46548 -18 21 0 1729.79 1915.19 171.70 o 0.46913 -15 21 0 3956.34 3636.40 169.05 o 0.44678 -12 21 0 7149.29 6685.89 202.96 o 0.43517 -9 21 0 25500.72 25699.02 369.80 o 0.43517 -6 21 0 15200.58 14791.35 299.20 o 0.44678 -3 21 0 75.96 60.09 154.39 o 0.46913 0 21 0 255.63 243.66 149.44 o 0.50079 -20 22 0 6.92 99.67 167.73 o 0.50249 -17 22 0 295.18 311.15 148.01 o 0.47635 -14 22 0 459.26 414.09 131.20 o 0.45995 -11 22 0 329.64 391.50 131.24 o 0.45435 -8 22 0 12534.72 11928.45 285.31 o 0.45995 -5 22 0 7584.54 7588.51 258.15 o 0.47635 -2 22 0 978.50 1025.45 164.07 o 0.50249 -22 23 0 7979.12 7423.28 278.28 o 0.53696 -19 23 0 8.08 67.70 165.06 o 0.50756 -16 23 0 770.92 949.04 172.61 o 0.48697 -13 23 0 2193.13 1984.05 181.16 o 0.47635 -10 23 0 2069.66 2437.51 175.55 o 0.47635 -7 23 0 14896.18 15656.53 329.87 o 0.48697 -4 23 0 1483.62 1082.71 185.26 o 0.50756 -1 23 0 1214.82 1109.54 182.85 o 0.53696 -21 24 0 3.59 0.00 181.98 o 0.54013 -18 24 0 152.76 103.19 167.05 o 0.51589 -15 24 0 6687.70 6676.77 253.70 o 0.50079 -12 24 0 235.88 382.50 165.30 o 0.49565 -9 24 0 6130.74 6108.98 244.87 o 0.50079 -6 24 0 510.70 663.78 180.28 o 0.51589 -3 24 0 162.56 288.22 174.01 o 0.54013 0 24 0 238.49 303.33 209.34 o 0.57233 -23 25 0 7.48 219.67 224.53 o 0.57382 -20 25 0 8.09 106.68 186.87 o 0.54641 -17 25 0 3806.79 4177.79 235.26 o 0.52734 -14 25 0 1298.29 1034.82 187.47 o 0.51754 -11 25 0 88.40 138.68 174.02 o 0.51754 -8 25 0 1931.43 2327.49 209.28 o 0.52734 -5 25 0 7309.60 7358.82 286.94 o 0.54641 -2 25 0 554.63 770.19 214.57 o 0.57382 -22 26 0 48.61 369.40 235.52 o 0.57826 -19 26 0 3298.75 3076.44 233.69 o 0.55569 -16 26 0 8.44 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o 0.10052 -1 4 1 13609.66 18312.33 121.40 o 0.09164 2 4 1 24783.53 25433.37 194.13 o 0.13011 -9 5 1 35801.09 36896.14 285.45 o 0.18893 -6 5 1 213381.61 210571.38 1341.65 o 0.13651 -3 5 1 204980.77 210564.56 1288.94 o 0.10867 0 5 1 991.26 971.50 30.09 o 0.12338 3 5 1 13341.61 12852.11 129.41 o 0.16991 -11 6 1 156.84 250.56 43.16 o 0.22968 -8 6 1 131186.73 126841.47 893.12 o 0.17486 -5 6 1 4279.95 4218.48 55.35 o 0.13651 -2 6 1 108844.48 114971.89 769.33 o 0.13011 1 6 1 24491.03 22451.43 184.01 o 0.15956 4 6 1 55358.52 56722.20 420.09 o 0.21030 -13 7 1 57861.21 56921.93 452.68 o 0.27061 -10 7 1 30713.92 30370.63 257.84 o 0.21431 -7 7 1 11241.72 11791.82 117.44 o 0.16991 -4 7 1 32087.18 36468.74 260.78 o 0.14848 -1 7 1 561652.44 572894.56 3875.85 o 0.15956 2 7 1 298936.13 301047.94 1985.82 o 0.19775 5 7 1 38888.57 41600.52 357.46 o 0.25098 -15 8 1 435.65 220.95 61.71 o 0.31163 -12 8 1 8201.16 7677.33 121.55 o 0.25436 -9 8 1 501.26 931.77 45.89 o 0.20620 -6 8 1 75370.37 79058.36 537.34 o 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514.94 425.46 218.23 o 0.54531 -25 14 3 5620.15 4989.85 276.27 o 0.52621 -22 14 3 3982.28 4400.08 196.44 o 0.46967 -19 14 3 143.39 88.74 97.13 o 0.41777 -16 14 3 6522.38 7084.34 172.64 o 0.37243 -13 14 3 20992.21 20313.42 251.81 o 0.33632 -10 14 3 116.20 116.71 60.14 o 0.31266 -7 14 3 242.47 222.78 59.42 o 0.30437 -4 14 3 9504.78 9420.00 150.34 o 0.31266 -1 14 3 150.48 196.35 61.70 o 0.33632 2 14 3 2975.51 2452.41 110.86 o 0.37243 5 14 3 1973.51 2173.18 126.09 o 0.41777 8 14 3 371.47 442.58 144.54 o 0.46967 11 14 3 13948.60 14495.45 402.31 o 0.52621 14 14 3 4407.31 5194.23 315.52 o 0.58603 -27 15 3 12.11 286.67 228.15 o 0.56679 -24 15 3 300.04 468.13 206.14 o 0.50974 -21 15 3 2079.36 2099.16 153.71 o 0.45678 -18 15 3 724.74 778.72 111.50 o 0.40952 -15 15 3 15454.72 15042.89 235.34 o 0.37013 -12 15 3 2595.31 2573.79 106.67 o 0.34136 -9 15 3 24011.79 22891.02 246.03 o 0.32602 -6 15 3 10797.58 9689.56 145.93 o 0.32602 -3 15 3 20035.51 19480.23 210.49 o 0.34136 0 15 3 14949.33 15629.92 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