#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228369.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_2228369_Fobs loop_ _publ_author_name 'Zeh, Julia' 'M\"oller, Melina' 'Strohmann, Carsten' 'Preut, Hans' 'Hiersemann, Martin' _publ_section_title ; {2,2-Bis[(4S)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]propane}bis(N,N-dimethylformamide)copper(II) bis[hexafluoridoantimonate(V)] ; _journal_coeditor_code HB5747 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1688 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.7256 _cell_length_b 15.2444 _cell_length_c 23.2040 _exptl_crystal_F_000 1860.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file hb5747Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ox0848 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.14 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 3202.02 3510.80 83.92 o 4 0 0 13082.08 13538.28 293.61 o 6 0 0 19201.56 19548.12 219.26 o 8 0 0 171.54 119.21 124.98 o 10 0 0 811.08 678.24 212.77 o 12 0 0 1200.39 601.91 356.62 o 1 1 0 24477.56 25077.21 289.58 o 2 1 0 4016.94 4132.33 62.73 o 3 1 0 41.56 11.72 45.41 o 4 1 0 18873.44 18694.13 350.09 o 5 1 0 9612.05 9458.60 116.12 o 6 1 0 8223.64 7895.19 100.69 o 7 1 0 15.11 11.90 48.70 o 8 1 0 12758.98 13387.98 121.35 o 9 1 0 1085.81 1016.83 142.56 o 10 1 0 820.66 999.43 160.13 o 11 1 0 116.63 150.03 208.26 o 12 1 0 33.19 -31.39 499.85 o 0 2 0 16348.42 17989.35 146.06 o 1 2 0 8727.65 8681.20 90.31 o 2 2 0 11744.10 11689.45 113.58 o 3 2 0 3536.70 3612.76 76.57 o 4 2 0 133.61 103.51 47.74 o 5 2 0 2011.28 1769.04 72.36 o 6 2 0 519.90 514.21 28.55 o 7 2 0 6265.72 5885.36 173.14 o 8 2 0 9727.83 9135.44 266.92 o 9 2 0 1887.68 1966.84 127.29 o 10 2 0 2999.58 3401.65 173.52 o 11 2 0 106.52 98.85 188.10 o 12 2 0 1251.73 1063.87 242.29 o 1 3 0 105188.73 108656.30 683.79 o 2 3 0 31841.36 33431.21 293.33 o 3 3 0 3433.61 3343.22 76.95 o 4 3 0 29021.33 30231.24 276.95 o 5 3 0 10096.77 10880.67 343.67 o 6 3 0 1545.91 1600.73 289.97 o 7 3 0 359.90 205.23 144.45 o 8 3 0 8186.03 8159.82 255.73 o 9 3 0 391.83 294.78 122.07 o 10 3 0 1063.73 1040.77 189.21 o 11 3 0 32.51 -56.02 309.47 o 12 3 0 81.22 88.78 505.37 o 0 4 0 200933.53 201118.06 2353.88 o 1 4 0 17639.93 18524.21 172.49 o 2 4 0 510.39 563.70 40.07 o 3 4 0 18406.25 19495.80 312.56 o 4 4 0 13267.72 13215.72 182.08 o 5 4 0 23147.45 24284.11 201.86 o 6 4 0 7983.88 7934.58 168.91 o 7 4 0 793.34 576.92 150.35 o 8 4 0 2350.54 2073.37 168.72 o 9 4 0 1761.21 1673.11 137.13 o 10 4 0 6.09 2.21 204.96 o 11 4 0 21.37 16.06 212.64 o 12 4 0 1239.17 1057.22 360.55 o 1 5 0 4286.97 4223.42 68.29 o 2 5 0 1763.33 1880.23 55.94 o 3 5 0 7840.08 8256.77 148.82 o 4 5 0 6546.78 6056.72 105.02 o 5 5 0 882.29 932.30 217.81 o 6 5 0 10383.30 10097.34 226.14 o 7 5 0 91.50 183.88 184.68 o 8 5 0 800.47 733.52 167.80 o 9 5 0 6840.43 6791.73 197.13 o 10 5 0 488.72 306.99 241.98 o 11 5 0 252.75 337.13 276.77 o 12 5 0 678.51 762.37 358.13 o 0 6 0 353.76 492.18 85.02 o 1 6 0 2144.02 2249.81 64.67 o 2 6 0 1567.91 1599.31 70.88 o 3 6 0 20856.40 21228.56 229.50 o 4 6 0 2168.53 2323.95 65.08 o 5 6 0 28406.87 26161.69 1793.40 o 6 6 0 5400.07 5420.98 305.20 o 7 6 0 5466.51 5357.04 440.86 o 8 6 0 1960.17 2092.90 220.31 o 9 6 0 4787.42 4647.22 231.43 o 10 6 0 849.74 908.89 213.29 o 11 6 0 204.00 289.99 328.10 o 1 7 0 44264.59 44222.63 546.74 o 2 7 0 43628.83 43267.18 496.06 o 3 7 0 10330.51 10577.01 76.66 o 4 7 0 9515.37 9072.81 108.47 o 5 7 0 2432.38 2376.09 48.17 o 6 7 0 177.14 195.60 384.19 o 7 7 0 728.82 696.73 354.95 o 8 7 0 2159.17 1566.83 417.24 o 9 7 0 381.11 543.79 236.39 o 10 7 0 914.39 639.93 220.14 o 11 7 0 1.27 13.37 376.34 o 0 8 0 1812.97 1794.58 141.11 o 1 8 0 9764.30 9481.78 133.98 o 2 8 0 8.78 39.10 81.88 o 3 8 0 1863.25 1864.78 80.35 o 4 8 0 1604.16 1671.90 52.46 o 5 8 0 27260.53 26811.38 230.82 o 6 8 0 12192.17 11003.78 347.63 o 7 8 0 526.09 590.00 421.58 o 8 8 0 212.30 -13.73 433.94 o 9 8 0 271.92 363.90 268.85 o 10 8 0 588.22 385.01 253.47 o 11 8 0 406.34 167.86 364.32 o 1 9 0 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3189.52 3292.66 197.60 o 1 12 0 1503.65 1559.36 128.19 o 2 12 0 1221.49 1134.47 149.01 o 3 12 0 519.64 504.26 144.76 o 4 12 0 4557.69 4790.46 196.10 o 5 12 0 2834.84 2937.79 315.26 o 6 12 0 1886.19 2346.71 453.39 o 7 12 0 315.87 690.45 455.16 o 8 12 0 15.99 7.77 496.14 o 9 12 0 73.97 -14.26 341.56 o 1 13 0 4252.40 4171.99 146.09 o 2 13 0 22.42 166.71 173.03 o 3 13 0 2093.87 1737.57 155.59 o 4 13 0 9281.72 9304.32 368.02 o 5 13 0 4109.20 4162.93 548.87 o 6 13 0 208.29 293.47 441.09 o 7 13 0 6833.43 6761.31 597.35 o 8 13 0 3028.41 3250.82 516.04 o 9 13 0 225.65 211.13 508.65 o 0 14 0 6383.13 6040.49 226.68 o 1 14 0 11056.47 11110.89 182.94 o 2 14 0 982.08 1150.37 152.99 o 3 14 0 8823.02 8760.04 413.21 o 4 14 0 1642.03 1670.02 301.20 o 5 14 0 0.39 191.48 462.08 o 6 14 0 3356.33 3103.54 513.80 o 7 14 0 917.71 1430.97 553.61 o 8 14 0 18.86 341.14 536.97 o 1 15 0 407.24 392.10 132.69 o 2 15 0 3434.31 3327.26 169.17 o 3 15 0 1950.99 2003.09 240.31 o 4 15 0 2115.16 2019.38 306.64 o 5 15 0 27.33 282.93 489.74 o 6 15 0 2880.71 2916.89 537.58 o 7 15 0 3970.47 4859.74 637.18 o 0 16 0 9764.13 9627.77 274.96 o 1 16 0 1480.79 1803.07 169.16 o 2 16 0 1.07 112.35 231.81 o 3 16 0 1275.35 1273.52 260.14 o 4 16 0 442.92 597.39 315.25 o 6 16 0 386.34 477.63 526.12 o 1 17 0 1488.35 1551.87 210.67 o 2 17 0 1459.65 1478.42 257.36 o 3 17 0 2168.93 2382.99 282.94 o 4 17 0 2251.07 2550.22 304.91 o 5 17 0 4615.26 5397.24 616.62 o 0 18 0 3.50 86.48 422.11 o 1 18 0 4564.95 4680.54 596.26 o 2 18 0 392.97 416.67 261.62 o 3 18 0 3851.00 3910.34 314.51 o 4 18 0 480.46 819.96 443.51 o 2 19 0 1169.38 1132.86 596.83 o 1 0 1 15599.99 16292.58 148.01 o 2 0 1 78739.73 79440.23 639.71 o 3 0 1 1334.78 1348.45 46.14 o 4 0 1 912.96 946.88 46.91 o 5 0 1 4711.78 4719.24 72.35 o 6 0 1 5534.21 5810.60 74.55 o 7 0 1 191.53 204.35 55.00 o 8 0 1 2025.16 2266.25 102.81 o 9 0 1 319.61 338.59 152.70 o 10 0 1 1108.92 1001.14 154.51 o 11 0 1 180.56 270.04 184.22 o 12 0 1 2672.01 2823.64 268.42 o -12 1 1 139.56 117.48 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