#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017730.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_2017730_Fobs loop_ _publ_author_name 'Robertson, Karen A.' 'Harrison, William T. A.' _publ_section_title ; Poly[(\m~6~-rac-cis-cyclohexane-1,2-dicarboxylato)strontium] ; _journal_coeditor_code SU3046 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m194 _journal_page_last m196 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.555 _cell_angle_gamma 90.000 _cell_length_a 13.3937 _cell_length_b 7.0389 _cell_length_c 9.9710 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file su3046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2005src1611 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 0 0 2 6291.22 7236.02 11.72 o 0 0 4 760.82 969.50 6.53 o 0 0 6 1088.27 1036.39 8.76 o 0 0 8 2432.61 2573.34 15.73 o 0 0 10 1494.19 1468.43 12.19 o 0 0 12 753.35 883.86 20.66 o 0 -1 1 561.20 563.07 3.01 o 0 -1 2 545.85 572.87 3.76 o 0 -1 3 6776.07 7229.60 12.84 o 0 -1 4 135.51 170.65 3.69 o 0 -1 5 13732.29 13911.50 17.86 o 0 -1 6 4.29 8.34 5.60 o 0 -1 7 908.28 882.51 7.73 o 0 -1 8 88.40 88.96 4.22 o 0 -1 9 473.89 505.40 8.49 o 0 -1 10 12.23 35.26 5.39 o 0 -1 11 1081.44 955.49 13.19 o 0 -1 12 184.04 144.43 16.67 o 0 -2 0 2178.20 1735.47 8.43 o 0 -2 1 125.35 121.25 2.33 o 0 -2 2 1632.41 1508.74 6.11 o 0 -2 3 190.73 193.49 3.86 o 0 -2 4 86.62 94.62 3.67 o 0 -2 5 49.28 60.53 3.73 o 0 -2 6 2385.94 2546.77 10.70 o 0 -2 7 7.71 6.67 3.69 o 0 -2 8 3579.02 3940.73 11.87 o 0 -2 9 385.85 381.99 5.00 o 0 -2 10 2544.37 2521.93 21.07 o 0 -2 11 22.77 -2.27 13.97 o 0 -3 1 4353.44 4435.79 11.61 o 0 -3 2 103.90 109.34 3.77 o 0 -3 3 3760.25 3746.02 11.66 o 0 -3 4 242.55 243.03 4.30 o 0 -3 5 3662.95 3287.16 10.54 o 0 -3 6 141.30 125.17 4.82 o 0 -3 7 637.20 657.90 5.88 o 0 -3 8 0.36 0.04 2.59 o 0 -3 9 393.33 406.63 12.72 o 0 -3 10 77.62 106.06 12.14 o 0 -3 11 1001.86 972.13 25.39 o 0 -4 0 6330.74 5345.59 20.95 o 0 -4 1 108.90 131.92 4.86 o 0 -4 2 4054.15 4060.06 14.05 o 0 -4 3 195.05 197.63 4.79 o 0 -4 4 1.46 13.91 4.91 o 0 -4 5 492.36 456.87 6.08 o 0 -4 6 2531.93 2492.64 11.09 o 0 -4 7 38.53 38.31 4.31 o 0 -4 8 934.09 1003.93 7.33 o 0 -4 9 11.84 -15.63 20.59 o 0 -4 10 2022.72 1954.56 26.04 o 0 -4 11 129.35 143.24 18.95 o 0 -5 1 87.72 73.55 6.34 o 0 -5 2 2.40 0.02 5.20 o 0 -5 3 2335.66 2322.20 12.49 o 0 -5 4 48.25 56.46 6.33 o 0 -5 5 4828.48 4521.55 16.64 o 0 -5 6 358.23 314.15 7.01 o 0 -5 7 147.02 163.96 6.94 o 0 -5 8 176.09 200.73 5.58 o 0 -5 9 134.74 144.65 14.79 o 0 -5 10 80.75 105.15 15.37 o 0 -6 0 4737.01 4194.07 23.56 o 0 -6 1 662.34 625.76 9.56 o 0 -6 2 745.27 711.63 8.88 o 0 -6 3 235.40 246.54 7.02 o 0 -6 4 18.79 26.92 9.34 o 0 -6 5 57.78 65.03 6.03 o 0 -6 6 880.52 874.51 10.23 o 0 -6 7 147.24 131.48 11.05 o 0 -6 8 1663.32 1900.31 18.74 o 0 -6 9 249.37 267.62 21.46 o 0 -7 1 61.88 69.87 8.92 o 0 -7 2 279.65 268.65 8.40 o 0 -7 3 1938.55 2057.00 16.53 o 0 -7 4 558.52 556.18 11.75 o 0 -7 5 2382.95 2305.87 19.81 o 0 -7 6 205.45 213.44 13.75 o 0 -7 7 78.39 98.55 12.78 o 0 -8 0 1747.22 1636.28 21.74 o 0 -8 1 384.85 388.03 12.61 o 0 -8 2 983.81 1034.63 13.93 o 0 -8 3 1.46 -1.29 9.51 o 0 -8 4 214.46 281.14 16.18 o 0 -8 5 29.05 9.87 11.51 o 0 -9 1 563.11 578.32 16.61 o 0 -9 2 67.99 48.29 19.42 o 1 0 -12 902.95 915.87 19.46 o 1 0 -10 2126.48 2080.92 13.18 o 1 0 -8 1685.22 1810.79 12.42 o 1 0 -6 564.31 537.50 6.74 o 1 0 -4 1256.84 1258.15 6.95 o 1 0 -2 114.35 117.14 1.69 o 1 0 2 4712.87 5929.22 14.32 o 1 0 4 1303.90 1717.44 9.84 o 1 0 6 973.55 1022.86 9.95 o 1 0 8 2323.33 2262.78 16.45 o 1 0 10 1312.82 1270.80 12.53 o 1 0 12 618.11 782.44 20.97 o 1 -1 -12 65.62 138.50 13.59 o 1 -1 -11 1023.34 962.52 15.55 o 1 -1 -10 383.99 384.19 5.02 o 1 -1 -9 167.64 165.73 5.32 o 1 -1 -8 148.58 172.29 3.76 o 1 -1 -7 649.49 620.91 5.35 o 1 -1 -6 28.36 30.67 3.57 o 1 -1 -5 13598.85 13567.17 14.32 o 1 -1 -4 130.63 127.97 3.80 o 1 -1 -3 2807.40 2459.65 9.45 o 1 -1 -2 108.96 110.00 1.40 o 1 -1 -1 712.84 681.34 2.77 o 1 -1 0 1178.60 1105.81 4.60 o 1 -1 1 3886.35 4442.51 9.52 o 1 -1 2 196.78 215.88 2.75 o 1 -1 3 3679.27 3877.88 11.67 o 1 -1 4 49.68 60.76 4.50 o 1 -1 5 7474.00 7195.36 14.31 o 1 -1 6 519.01 512.15 5.60 o 1 -1 7 702.71 720.02 7.82 o 1 -1 8 46.67 32.33 4.44 o 1 -1 9 278.94 300.19 6.97 o 1 -1 10 62.33 79.43 5.39 o 1 -1 11 1191.84 902.96 22.01 o 1 -1 12 6.22 -27.49 47.94 o 1 -2 -12 881.77 905.20 22.28 o 1 -2 -11 149.99 72.35 13.90 o 1 -2 -10 2473.11 2358.88 16.01 o 1 -2 -9 227.54 205.07 8.61 o 1 -2 -8 3918.60 3854.43 21.32 o 1 -2 -7 0.56 5.69 5.50 o 1 -2 -6 3102.73 2963.35 15.38 o 1 -2 -5 115.17 103.79 5.18 o 1 -2 -4 673.69 678.40 4.47 o 1 -2 -3 186.87 168.32 2.95 o 1 -2 -2 4629.43 4338.31 8.91 o 1 -2 -1 332.18 341.98 3.00 o 1 -2 0 6605.87 5992.03 12.14 o 1 -2 1 589.53 582.33 4.38 o 1 -2 2 1307.93 1263.99 6.81 o 1 -2 3 376.37 410.56 4.78 o 1 -2 4 134.28 173.23 4.90 o 1 -2 5 117.97 138.16 4.43 o 1 -2 6 2046.31 2244.39 10.68 o 1 -2 7 1.14 9.91 4.50 o 1 -2 8 2467.33 2720.54 11.82 o 1 -2 9 33.23 37.87 5.20 o 1 -2 10 2891.45 2828.52 18.40 o 1 -2 11 7.95 10.36 14.40 o 1 -3 -11 1033.59 1038.87 25.58 o 1 -3 -10 10.89 -0.66 9.30 o 1 -3 -9 46.54 10.63 12.55 o 1 -3 -8 357.88 351.53 8.82 o 1 -3 -7 1189.08 1219.94 12.54 o 1 -3 -6 13.48 17.47 3.48 o 1 -3 -5 5415.30 5094.71 12.67 o 1 -3 -4 261.92 244.85 4.34 o 1 -3 -3 4381.10 4292.35 11.94 o 1 -3 -2 1425.82 1449.66 6.76 o 1 -3 -1 3784.99 3842.52 10.75 o 1 -3 0 1672.06 1581.40 7.76 o 1 -3 1 1672.19 1576.23 7.99 o 1 -3 2 192.37 204.16 4.22 o 1 -3 3 4127.10 4283.97 13.18 o 1 -3 4 411.23 463.32 8.83 o 1 -3 5 4589.88 4032.45 13.76 o 1 -3 6 66.00 66.24 5.41 o 1 -3 7 727.38 757.96 9.39 o 1 -3 8 113.50 111.85 4.97 o 1 -3 9 176.40 155.13 6.11 o 1 -3 10 73.84 39.58 12.29 o 1 -3 11 946.19 848.30 25.57 o 1 -4 -11 120.13 146.30 18.76 o 1 -4 -10 2786.26 2892.10 30.48 o 1 -4 -9 178.87 163.58 12.26 o 1 -4 -8 1386.74 1536.92 19.34 o 1 -4 -7 148.27 155.48 3.63 o 1 -4 -6 1488.12 1347.66 8.57 o 1 -4 -5 1049.47 1003.92 7.63 o 1 -4 -4 3.36 12.27 3.67 o 1 -4 -3 10.28 6.65 3.84 o 1 -4 -2 4326.94 4243.45 13.11 o 1 -4 -1 587.51 583.20 6.74 o 1 -4 0 7730.28 6734.59 17.93 o 1 -4 1 507.62 503.84 9.24 o 1 -4 2 2806.20 2771.76 12.08 o 1 -4 3 195.73 198.13 5.28 o 1 -4 4 418.90 431.72 6.94 o 1 -4 5 537.68 481.62 6.56 o 1 -4 6 1259.91 1298.81 9.21 o 1 -4 7 155.37 182.48 5.83 o 1 -4 8 1107.98 1179.97 9.23 o 1 -4 9 8.91 21.87 5.07 o 1 -4 10 1967.23 1864.31 25.67 o 1 -5 -10 591.04 746.31 20.18 o 1 -5 -9 132.48 148.03 14.81 o 1 -5 -8 0.53 21.51 10.00 o 1 -5 -7 523.29 555.75 8.00 o 1 -5 -6 243.98 227.09 6.72 o 1 -5 -5 5455.06 5050.62 16.95 o 1 -5 -4 152.85 173.94 6.91 o 1 -5 -3 1948.37 1923.57 11.29 o 1 -5 -2 25.73 25.54 4.76 o 1 -5 -1 87.72 73.88 5.62 o 1 -5 0 250.15 232.83 6.02 o 1 -5 1 219.29 204.82 6.91 o 1 -5 2 108.40 102.12 5.50 o 1 -5 3 2447.03 2455.37 12.97 o 1 -5 4 786.80 789.31 14.16 o 1 -5 5 4805.17 4387.24 17.10 o 1 -5 6 756.00 689.91 8.29 o 1 -5 7 15.83 10.59 5.61 o 1 -5 8 19.22 24.37 5.65 o 1 -5 9 98.82 106.28 8.87 o 1 -5 10 92.44 47.67 14.66 o 1 -6 -9 106.07 113.75 19.97 o 1 -6 -8 1039.04 1210.70 14.25 o 1 -6 -7 80.99 81.60 10.44 o 1 -6 -6 602.46 672.11 9.31 o 1 -6 -5 121.36 106.58 6.56 o 1 -6 -4 6.46 2.63 8.88 o 1 -6 -3 102.71 108.96 6.30 o 1 -6 -2 1398.05 1342.55 12.05 o 1 -6 -1 662.34 633.89 9.60 o 1 -6 0 4802.34 4459.04 18.36 o 1 -6 1 522.49 387.76 8.97 o 1 -6 2 312.19 328.52 8.41 o 1 -6 3 21.54 23.14 6.01 o 1 -6 4 315.50 258.13 8.52 o 1 -6 5 67.31 80.14 6.45 o 1 -6 6 844.80 856.52 11.57 o 1 -6 7 314.39 393.44 11.32 o 1 -6 8 1151.11 1266.78 16.97 o 1 -6 9 445.83 504.73 23.44 o 1 -7 -8 0.62 2.67 7.71 o 1 -7 -7 332.38 395.66 15.58 o 1 -7 -6 196.21 182.56 13.75 o 1 -7 -5 1895.58 1751.68 17.58 o 1 -7 -4 328.92 311.47 10.47 o 1 -7 -3 1738.68 1827.47 18.38 o 1 -7 -2 130.62 127.37 7.68 o 1 -7 -1 61.88 52.94 8.94 o 1 -7 0 111.52 100.62 7.85 o 1 -7 1 183.41 147.11 10.33 o 1 -7 2 335.93 369.39 9.73 o 1 -7 3 965.75 977.29 12.76 o 1 -7 4 494.26 526.29 11.78 o 1 -7 5 2950.04 2898.09 22.07 o 1 -7 6 65.69 64.95 13.03 o 1 -7 7 72.81 82.35 13.39 o 1 -8 -6 646.26 717.58 18.13 o 1 -8 -5 12.79 28.64 11.93 o 1 -8 -4 182.28 213.27 15.78 o 1 -8 -3 9.49 -2.50 9.66 o 1 -8 -2 988.66 1053.97 14.14 o 1 -8 -1 384.85 379.98 12.55 o 1 -8 0 1941.11 1915.66 16.27 o 1 -8 1 414.60 442.77 12.93 o 1 -8 2 781.38 866.65 13.14 o 1 -8 3 2.14 13.52 9.87 o 1 -8 4 234.78 142.36 15.50 o 1 -8 5 207.81 211.16 13.09 o 1 -9 -2 110.20 106.22 19.97 o 1 -9 -1 563.11 553.06 16.76 o 1 -9 0 16.57 6.01 10.89 o 1 -9 1 417.39 449.02 16.15 o 2 0 -12 570.13 521.24 14.68 o 2 0 -10 3542.94 3344.54 17.22 o 2 0 -8 2703.95 1834.67 18.79 o 2 0 -6 3254.33 4149.92 18.16 o 2 0 -4 31.63 18.04 2.21 o 2 0 -2 275.00 290.85 3.31 o 2 0 2 7658.54 9373.67 22.31 o 2 0 4 42.91 43.10 6.88 o 2 0 6 1639.95 1723.12 13.42 o 2 0 8 3175.11 3202.47 21.33 o 2 0 10 1921.81 1946.56 18.14 o 2 -1 -12 12.32 53.44 13.23 o 2 -1 -11 1124.59 1121.41 14.55 o 2 -1 -10 46.26 59.16 6.75 o 2 -1 -9 176.67 202.87 8.29 o 2 -1 -8 53.79 40.65 4.67 o 2 -1 -7 545.09 552.79 7.13 o 2 -1 -6 125.22 153.74 6.87 o 2 -1 -5 8776.67 8183.91 18.40 o 2 -1 -4 262.89 295.80 4.28 o 2 -1 -3 3823.08 3426.14 10.59 o 2 -1 -2 38.39 40.76 1.32 o 2 -1 -1 3159.63 3679.58 8.08 o 2 -1 0 623.92 621.88 4.06 o 2 -1 1 1008.36 1164.47 6.63 o 2 -1 2 1785.07 2158.23 8.33 o 2 -1 3 6554.29 7444.54 17.77 o 2 -1 4 1385.73 1706.07 11.85 o 2 -1 5 5175.83 4938.38 13.20 o 2 -1 6 110.76 125.57 5.41 o 2 -1 7 534.82 599.42 8.25 o 2 -1 8 96.69 99.40 5.16 o 2 -1 9 193.34 224.69 9.14 o 2 -1 10 53.28 78.16 7.62 o 2 -1 11 1811.77 1329.91 25.26 o 2 -2 -12 704.59 789.24 20.70 o 2 -2 -11 170.91 119.32 14.91 o 2 -2 -10 3156.64 3116.93 17.51 o 2 -2 -9 93.64 87.86 11.74 o 2 -2 -8 2143.14 2251.76 15.23 o 2 -2 -7 3.06 9.57 6.73 o 2 -2 -6 2500.90 2363.73 13.48 o 2 -2 -5 342.64 313.16 6.22 o 2 -2 -4 1142.76 1113.03 9.11 o 2 -2 -3 179.25 190.59 2.52 o 2 -2 -2 4007.64 3953.97 8.72 o 2 -2 -1 3761.77 4079.85 10.04 o 2 -2 0 11565.30 11660.45 19.90 o 2 -2 1 749.45 889.18 6.20 o 2 -2 2 3289.97 3603.65 12.29 o 2 -2 3 164.59 159.62 4.41 o 2 -2 4 97.70 111.61 6.11 o 2 -2 5 245.70 267.97 5.51 o 2 -2 6 2244.11 2425.68 12.35 o 2 -2 7 66.26 75.24 5.88 o 2 -2 8 2783.35 3133.66 14.23 o 2 -2 9 14.70 5.54 7.37 o 2 -2 10 2166.61 2074.85 17.92 o 2 -2 11 133.37 151.17 17.14 o 2 -3 -12 27.66 -4.90 18.79 o 2 -3 -11 703.32 727.70 23.12 o 2 -3 -10 69.17 95.21 10.12 o 2 -3 -9 58.65 31.92 8.91 o 2 -3 -8 408.03 384.59 9.32 o 2 -3 -7 622.85 651.94 9.90 o 2 -3 -6 593.73 604.99 10.43 o 2 -3 -5 6533.14 5804.36 12.23 o 2 -3 -4 364.78 352.75 4.72 o 2 -3 -3 4286.94 4083.57 10.60 o 2 -3 -2 134.80 119.59 3.18 o 2 -3 -1 345.58 322.64 4.42 o 2 -3 0 375.38 347.64 4.76 o 2 -3 1 2205.04 2164.00 11.25 o 2 -3 2 257.62 287.13 5.34 o 2 -3 3 5002.16 5240.03 17.04 o 2 -3 4 2.64 3.36 6.67 o 2 -3 5 5717.49 5303.38 16.76 o 2 -3 6 121.63 118.17 6.64 o 2 -3 7 195.96 239.28 7.63 o 2 -3 8 100.59 121.07 5.77 o 2 -3 9 411.72 392.64 9.43 o 2 -3 10 70.54 79.62 13.60 o 2 -3 11 838.57 749.57 26.07 o 2 -4 -11 237.34 284.71 20.40 o 2 -4 -10 2146.56 2308.75 27.91 o 2 -4 -9 148.09 149.51 12.18 o 2 -4 -8 2134.03 2406.05 22.85 o 2 -4 -7 28.50 17.75 8.43 o 2 -4 -6 177.24 201.08 5.47 o 2 -4 -5 68.93 69.21 4.56 o 2 -4 -4 55.08 69.72 4.84 o 2 -4 -3 4.12 -3.89 3.89 o 2 -4 -2 2974.75 2859.44 11.02 o 2 -4 -1 279.66 312.88 6.72 o 2 -4 0 9619.81 8852.38 20.99 o 2 -4 1 732.86 750.23 8.13 o 2 -4 2 1229.33 1157.12 8.82 o 2 -4 3 2.42 6.86 4.57 o 2 -4 4 21.57 26.13 11.40 o 2 -4 5 617.20 618.68 6.98 o 2 -4 6 1414.76 1432.13 11.06 o 2 -4 7 87.80 111.48 7.03 o 2 -4 8 1501.92 1607.06 10.90 o 2 -4 9 2.62 2.95 6.29 o 2 -4 10 1837.30 1873.50 17.45 o 2 -5 -10 183.75 218.47 16.46 o 2 -5 -9 110.42 144.33 14.15 o 2 -5 -8 0.41 -8.79 10.87 o 2 -5 -7 691.00 659.63 7.38 o 2 -5 -6 52.34 52.04 6.26 o 2 -5 -5 4457.29 4250.55 15.46 o 2 -5 -4 208.90 230.71 11.32 o 2 -5 -3 1437.10 1437.95 9.99 o 2 -5 -2 2.61 -3.74 4.74 o 2 -5 -1 219.29 177.04 6.74 o 2 -5 0 2350.94 2173.40 12.25 o 2 -5 1 356.44 346.64 7.96 o 2 -5 2 20.45 12.14 6.20 o 2 -5 3 2645.28 2681.18 13.94 o 2 -5 4 267.35 303.30 8.52 o 2 -5 5 5996.09 5641.42 19.38 o 2 -5 6 551.85 506.77 8.53 o 2 -5 7 257.63 292.19 8.84 o 2 -5 8 92.93 80.07 7.17 o 2 -5 9 185.43 186.35 11.84 o 2 -6 -9 343.54 493.90 23.19 o 2 -6 -8 555.45 602.40 20.82 o 2 -6 -7 263.28 303.88 11.73 o 2 -6 -6 446.34 489.14 8.35 o 2 -6 -5 176.57 165.65 6.55 o 2 -6 -4 58.94 65.46 7.30 o 2 -6 -3 94.95 112.53 6.22 o 2 -6 -2 1930.91 1974.49 12.67 o 2 -6 -1 522.49 513.53 9.14 o 2 -6 0 6714.72 6213.90 21.71 o 2 -6 1 260.69 218.26 8.46 o 2 -6 2 673.67 654.98 9.31 o 2 -6 3 190.00 161.45 7.08 o 2 -6 4 600.86 512.79 9.88 o 2 -6 5 63.32 36.76 7.98 o 2 -6 6 1143.98 1133.78 14.87 o 2 -6 7 12.23 -8.94 11.12 o 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