#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011677.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_2011677_Fobs loop_ _publ_author_name 'Bould, Jonathan' 'Brownless, Annette' 'Kilner, Colin A.' 'Londesborough, Michael G. S.' '\arachno-6,9,5-Rh~2~SB~7~H~7~] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 52 _journal_page_last 54 _journal_volume 57 _journal_year 2001 _space_group_IT_number 81 _symmetry_space_group_name_Hall 'P -4' _symmetry_space_group_name_H-M 'P -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.1926 _cell_length_b 18.1926 _cell_length_c 8.4442 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file bj1000IVsup2.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab195a4 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.49 _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,-z -x,-y,z -y,x,-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 -5 -3 -1 48933.58 54871.50 2217.32 o 0.17085 3 0 -1 41182.32 16957.06 2288.05 o 0.10151 1 0 0 976.69 -1.11 1.09 o 0.02748 1 1 0 1468.25 -1.61 0.68 o 0.03887 -1 2 0 6731.23 -0.71 0.93 o 0.06146 0 2 0 4511.13 -1.67 0.79 o 0.05497 1 2 0 71008.40 -2.89 0.73 o 0.06146 2 2 0 5677.68 18.44 19.30 o 0.07774 -2 3 0 191.51 1010.35 29.41 o 0.09909 -1 3 0 4507.20 2012.02 47.99 o 0.08691 0 3 0 64253.26 13.91 12.78 o 0.08245 1 3 0 68058.85 6629.04 1160.78 o 0.08691 2 3 0 19067.08 14855.11 408.08 o 0.09909 3 3 0 14171.34 15303.48 385.20 o 0.11660 -7 4 0 948.09 549.68 16.83 o 0.22158 -3 4 0 11279.98 13927.43 341.85 o 0.13742 -2 4 0 6227.34 7578.36 217.21 o 0.12291 -1 4 0 11492.51 7602.28 159.87 o 0.11332 0 4 0 1741.56 1471.17 33.31 o 0.10993 1 4 0 18.40 450.14 12.71 o 0.11332 2 4 0 2136.89 2805.29 67.89 o 0.12291 3 4 0 13508.32 14118.86 323.27 o 0.13742 4 4 0 219.63 88.85 3.81 o 0.15547 -4 5 0 6480.70 5815.91 146.55 o 0.17598 -3 5 0 295.89 666.02 17.84 o 0.16026 -2 5 0 3147.86 2167.95 49.84 o 0.14800 -1 5 0 1250.61 1538.93 39.03 o 0.14014 0 5 0 4095.17 2905.93 67.08 o 0.13742 1 5 0 4836.97 2960.73 80.80 o 0.14014 2 5 0 11949.96 9527.84 248.50 o 0.14800 3 5 0 11658.66 13085.81 341.91 o 0.16026 4 5 0 15014.43 14708.04 385.65 o 0.17598 5 5 0 21281.50 20411.99 475.48 o 0.19434 -5 6 0 1258.06 1522.10 39.41 o 0.21465 -4 6 0 22556.24 21411.27 487.66 o 0.19819 -3 6 0 45.24 47.91 3.48 o 0.18437 -2 6 0 10298.21 8871.50 261.71 o 0.17382 -1 6 0 3209.36 3452.47 96.42 o 0.16718 0 6 0 18957.76 21208.22 529.05 o 0.16490 1 6 0 1660.12 2013.25 53.14 o 0.16718 2 6 0 1142.22 1253.92 31.92 o 0.17382 3 6 0 8405.48 8509.48 211.63 o 0.18437 4 6 0 1067.21 1096.05 30.27 o 0.19819 5 6 0 495.82 193.01 6.97 o 0.21465 6 6 0 574.80 337.13 12.12 o 0.23321 -6 7 0 3164.59 3494.92 81.73 o 0.25339 -5 7 0 5766.58 6670.11 160.58 o 0.23642 -4 7 0 13417.25 11826.33 292.03 o 0.22158 -3 7 0 4854.36 4223.34 99.39 o 0.20931 -2 7 0 878.02 753.69 20.50 o 0.20008 -1 7 0 71.51 88.01 4.58 o 0.19434 0 7 0 5796.27 5455.14 120.82 o 0.19239 1 7 0 874.60 915.91 25.52 o 0.19434 2 7 0 17319.27 17165.81 444.42 o 0.20008 3 7 0 3050.83 2505.40 70.85 o 0.20931 5 7 0 186.95 163.59 6.21 o 0.23642 6 7 0 24077.35 24854.54 692.42 o 0.25339 7 7 0 26895.01 25670.93 501.11 o 0.27207 -7 8 0 3891.22 3913.12 101.99 o 0.29216 -6 8 0 3312.02 3316.77 92.26 o 0.27484 -5 8 0 97.29 85.39 4.73 o 0.25928 -4 8 0 8909.31 9855.31 230.07 o 0.24582 -3 8 0 586.97 703.51 21.61 o 0.23482 -2 8 0 1232.41 1068.63 31.81 o 0.22664 -1 8 0 284.34 251.12 9.26 o 0.22158 0 8 0 511.70 520.59 13.77 o 0.21987 1 8 0 9141.56 8331.64 185.83 o 0.22158 2 8 0 18512.24 16704.33 323.76 o 0.22664 3 8 0 40.40 32.34 4.38 o 0.23482 4 8 0 40.51 75.87 5.52 o 0.24582 5 8 0 23949.09 24171.35 611.84 o 0.25928 6 8 0 945.71 844.68 20.78 o 0.27484 7 8 0 0.24 240.77 9.93 o 0.29216 8 8 0 5041.66 4679.81 107.85 o 0.31094 -8 9 0 1595.63 1501.13 37.52 o 0.33095 -7 9 0 1492.18 1098.33 32.17 o 0.31336 -6 9 0 1784.36 2113.05 54.66 o 0.29728 -5 9 0 877.40 1053.29 28.69 o 0.28296 -4 9 0 2190.56 2175.15 55.68 o 0.27068 -3 9 0 11201.38 10701.01 263.32 o 0.26073 -2 9 0 13988.34 14011.95 346.26 o 0.25339 -1 9 0 985.68 1155.41 27.74 o 0.24888 0 9 0 37014.97 37408.47 859.13 o 0.24735 1 9 0 548.30 708.76 20.31 o 0.24888 2 9 0 5964.59 5893.35 116.20 o 0.25339 3 9 0 4047.64 3891.97 95.82 o 0.26073 4 9 0 9695.28 10130.66 261.18 o 0.27068 5 9 0 3162.19 3792.93 92.27 o 0.28296 6 9 0 14874.81 15663.39 395.37 o 0.29728 7 9 0 12686.02 12021.31 290.33 o 0.31336 8 9 0 13177.93 13206.53 287.28 o 0.33095 9 9 0 6157.70 6111.10 149.17 o 0.34981 -9 10 0 4798.70 4668.40 109.64 o 0.36976 -8 10 0 1844.22 1972.56 55.88 o 0.35196 -7 10 0 8507.59 9077.47 254.77 o 0.33548 -6 10 0 4689.68 5351.02 133.67 o 0.32051 -5 10 0 21445.17 21601.61 442.27 o 0.30728 -4 10 0 6042.68 6163.90 152.87 o 0.29601 -3 10 0 25678.53 25948.85 558.75 o 0.28694 -2 10 0 3690.17 3982.39 96.41 o 0.28028 -1 10 0 1041.39 773.20 26.04 o 0.27621 0 10 0 7447.76 7387.65 204.38 o 0.27484 1 10 0 3113.14 3116.38 76.94 o 0.27621 2 10 0 16142.05 17405.53 365.42 o 0.28028 3 10 0 19379.26 19966.15 515.64 o 0.28694 4 10 0 5884.14 5478.58 128.51 o 0.29601 5 10 0 2443.39 2366.14 58.47 o 0.30728 6 10 0 17285.32 18557.94 443.64 o 0.32051 7 10 0 1571.74 1764.58 44.19 o 0.33548 8 10 0 131.46 182.73 8.58 o 0.35196 9 10 0 283.37 283.80 10.71 o 0.36976 10 10 0 473.27 455.49 14.50 o 0.38868 -19 11 0 129.64 351.50 35.83 o 0.60339 -10 11 0 3550.32 3490.20 90.77 o 0.40857 -9 11 0 349.52 494.68 16.68 o 0.39062 -8 11 0 14287.07 14765.38 391.58 o 0.37382 -7 11 0 2102.76 2107.93 55.86 o 0.35834 -6 11 0 2033.34 2218.91 56.63 o 0.34437 -5 11 0 8929.32 8046.20 213.81 o 0.33209 -4 11 0 1088.01 1346.59 31.17 o 0.32169 -3 11 0 18481.14 20279.88 461.75 o 0.31336 -2 11 0 18832.33 21000.33 537.96 o 0.30728 -1 11 0 11756.23 12706.38 311.45 o 0.30357 0 11 0 71.08 282.90 12.31 o 0.30232 1 11 0 17120.20 16917.00 371.64 o 0.30357 2 11 0 766.15 742.55 22.36 o 0.30728 3 11 0 200.11 162.87 8.32 o 0.31336 4 11 0 218.63 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22.86 o 0.50571 17 8 2 450.76 552.62 24.75 o 0.52978 18 8 2 770.81 774.58 26.01 o 0.55417 19 8 2 419.33 425.93 19.26 o 0.57883 -20 9 2 468.66 371.14 26.90 o 0.61429 -19 9 2 426.42 446.84 26.65 o 0.58982 -18 9 2 2208.48 2315.44 96.93 o 0.56563 -17 9 2 736.07 726.61 26.82 o 0.54176 -16 9 2 1285.16 1193.31 38.58 o 0.51825 -15 9 2 2641.65 2928.28 89.30 o 0.49514 -14 9 2 3300.49 2927.88 93.93 o 0.47250 -13 9 2 2016.09 2039.28 73.81 o 0.45040 -12 9 2 1706.74 1761.30 59.41 o 0.42893 -11 9 2 222.35 264.30 11.70 o 0.40817 -10 9 2 699.99 918.19 31.23 o 0.38826 -9 9 2 4813.31 5058.80 132.77 o 0.36931 -8 9 2 1468.15 1623.37 44.07 o 0.35150 -7 9 2 1916.12 1949.71 50.74 o 0.33499 -6 9 2 2450.31 2435.90 66.74 o 0.32000 -5 9 2 6136.34 6067.68 144.71 o 0.30674 -4 9 2 4704.39 4436.38 107.86 o 0.29546 -3 9 2 5853.18 5735.43 118.94 o 0.28637 -2 9 2 4766.27 4684.75 102.73 o 0.27970 -1 9 2 2218.16 2562.07 58.75 o 0.27561 0 9 2 16227.16 16238.40 346.57 o 0.27424 1 9 2 6618.31 6116.00 167.31 o 0.27561 2 9 2 4511.17 4505.33 90.75 o 0.27970 3 9 2 11674.63 10778.11 231.98 o 0.28637 4 9 2 4107.18 4666.93 88.56 o 0.29546 5 9 2 1660.12 2065.98 50.76 o 0.30674 6 9 2 15309.95 15157.34 412.91 o 0.32000 7 9 2 3107.22 3127.07 67.20 o 0.33499 8 9 2 9234.61 9591.00 260.36 o 0.35150 9 9 2 4967.56 4924.92 115.84 o 0.36931 10 9 2 404.98 416.13 14.13 o 0.38826 11 9 2 955.59 910.97 27.33 o 0.40817 12 9 2 2976.79 2984.47 83.32 o 0.42893 13 9 2 2845.19 2869.62 80.21 o 0.45040 14 9 2 121.14 154.78 10.28 o 0.47250 15 9 2 3324.24 3606.40 142.77 o 0.49514 16 9 2 4222.77 4203.04 179.30 o 0.51825 17 9 2 3112.00 3064.90 105.52 o 0.54176 18 9 2 125.52 91.47 9.10 o 0.56563 19 9 2 114.85 103.57 8.95 o 0.58982 20 9 2 89.45 115.69 9.82 o 0.61429 -19 10 2 594.76 477.12 28.25 o 0.60187 -18 10 2 105.95 147.63 11.45 o 0.57818 -17 10 2 139.91 198.16 8.42 o 0.55485 -16 10 2 23.82 51.94 5.23 o 0.53191 -15 10 2 129.10 153.26 9.46 o 0.50943 -14 10 2 1788.12 1771.45 67.49 o 0.48745 -13 10 2 128.90 237.93 14.02 o 0.46606 -12 10 2 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476.80 519.81 23.47 o 0.46606 14 10 2 1049.19 1074.79 36.11 o 0.48745 15 10 2 1413.77 1330.93 58.58 o 0.50943 16 10 2 1632.00 1680.39 65.26 o 0.53191 17 10 2 1095.07 1134.22 42.47 o 0.55485 18 10 2 496.27 489.15 24.05 o 0.57818 19 10 2 276.47 277.13 17.92 o 0.60187 -19 11 2 447.43 413.01 34.32 o 0.61490 -18 11 2 307.05 381.84 20.26 o 0.59174 -17 11 2 2839.39 2943.20 115.94 o 0.56896 -16 11 2 965.67 984.23 36.79 o 0.54662 -15 11 2 31.25 38.71 7.22 o 0.52476 -14 11 2 874.57 972.26 34.08 o 0.50346 -13 11 2 5228.43 5361.54 200.95 o 0.48278 -12 11 2 1978.49 2071.35 69.32 o 0.46281 -11 11 2 1191.96 1159.74 34.63 o 0.44364 -10 11 2 5812.82 5589.53 143.66 o 0.42539 -9 11 2 998.70 1018.95 26.50 o 0.40817 -8 11 2 3461.80 3440.09 78.82 o 0.39213 -7 11 2 4711.59 4994.12 141.29 o 0.37740 -6 11 2 400.47 441.45 13.72 o 0.36416 -5 11 2 78.47 112.72 6.38 o 0.35257 -4 11 2 11013.37 11503.14 236.36 o 0.34279 -3 11 2 16214.57 16671.96 283.96 o 0.33499 -2 11 2 9057.29 9343.30 186.13 o 0.32931 -1 11 2 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