#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200939.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_2200939_Fobs loop_ _publ_author_name 'Necefoglu, Hacali' 'Clegg, William' 'Scott, Andrew J.' _publ_section_title ; A linear trinuclear CaZn~2~ complex with bridging benzoate ligands ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m123 _journal_page_last m124 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.207 _cell_angle_gamma 90.000 _cell_length_a 16.3473 _cell_length_b 10.7691 _cell_length_c 17.6471 _exptl_crystal_F_000 1300.00 _reflns_d_resolution_high 0.8250 _[local]_cod_data_source_file na6136Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hn3b in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.31 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 3507.39 3054.79 55.72 o 4 0 0 983.55 970.06 62.89 o 6 0 0 1519.80 1449.03 24.37 o 8 0 0 787.27 969.46 32.56 o 10 0 0 5898.06 5481.55 105.97 o 12 0 0 2362.28 2516.18 80.02 o 14 0 0 1495.38 1517.81 58.10 o 16 0 0 36.16 77.24 28.53 o 1 1 0 2496.26 2491.58 100.44 o 2 1 0 25086.27 23327.40 436.59 o 3 1 0 16512.26 15382.88 224.18 o 4 1 0 2789.39 2741.83 47.44 o 5 1 0 10467.75 9607.61 123.13 o 6 1 0 13567.70 12518.55 183.55 o 7 1 0 791.90 766.69 21.09 o 8 1 0 603.11 558.44 12.99 o 9 1 0 1775.35 1821.38 33.52 o 10 1 0 1120.28 1099.56 32.45 o 11 1 0 328.61 309.64 14.33 o 12 1 0 170.69 177.06 12.93 o 13 1 0 411.44 382.51 18.14 o 14 1 0 11.22 27.82 10.28 o 15 1 0 838.63 725.15 96.90 o 16 1 0 3150.09 3239.64 73.80 o 17 1 0 3.71 39.91 35.23 o 0 2 0 134.58 306.87 12.70 o 1 2 0 136.30 169.74 10.26 o 2 2 0 3874.21 3732.85 83.16 o 3 2 0 24556.87 24237.31 581.27 o 4 2 0 2560.15 2810.67 44.09 o 5 2 0 2005.82 2206.60 36.25 o 6 2 0 201.90 273.47 16.53 o 7 2 0 477.07 523.38 14.41 o 8 2 0 5833.78 5429.12 89.75 o 9 2 0 2642.76 2625.13 44.76 o 10 2 0 2007.42 1897.89 35.77 o 11 2 0 881.45 965.58 25.57 o 12 2 0 3402.46 3474.22 77.87 o 13 2 0 784.66 801.90 22.22 o 14 2 0 39.74 47.25 20.39 o 15 2 0 16.95 36.11 21.79 o 16 2 0 193.55 175.22 16.23 o 17 2 0 159.19 155.05 34.01 o 1 3 0 3735.80 3671.81 68.79 o 2 3 0 1835.92 1850.78 51.93 o 3 3 0 1499.06 1523.18 25.88 o 4 3 0 45.61 79.11 6.95 o 5 3 0 16279.29 16313.46 239.80 o 6 3 0 3696.12 3394.06 109.58 o 7 3 0 4753.24 4652.21 133.93 o 8 3 0 80.95 75.23 9.37 o 9 3 0 467.63 530.93 23.66 o 10 3 0 310.79 306.62 13.86 o 11 3 0 269.33 283.99 15.97 o 12 3 0 2035.55 2017.15 40.86 o 13 3 0 9008.10 8617.47 262.41 o 14 3 0 481.49 576.73 71.15 o 15 3 0 228.57 242.94 17.73 o 16 3 0 288.99 266.80 17.60 o 17 3 0 498.23 481.33 22.80 o 0 4 0 4136.68 4127.76 110.29 o 1 4 0 2043.41 1907.04 39.60 o 2 4 0 4235.67 4229.55 153.61 o 3 4 0 1190.53 1197.42 53.77 o 4 4 0 4457.96 4077.57 63.54 o 5 4 0 938.52 1066.90 25.34 o 6 4 0 113.83 76.98 8.37 o 7 4 0 5331.37 4859.16 108.35 o 8 4 0 0.74 16.48 9.69 o 9 4 0 3059.54 3105.75 53.67 o 10 4 0 917.26 904.87 41.97 o 11 4 0 9968.28 9887.92 151.73 o 12 4 0 613.32 596.11 25.94 o 13 4 0 255.41 271.43 25.07 o 14 4 0 0.88 1.29 9.23 o 15 4 0 10.21 14.77 11.72 o 16 4 0 51.71 62.27 13.10 o 17 4 0 78.88 82.33 19.22 o 1 5 0 3989.99 4175.98 143.00 o 2 5 0 6164.34 6359.87 118.99 o 3 5 0 86.12 94.42 10.57 o 4 5 0 5299.68 5343.69 158.57 o 5 5 0 13108.08 13384.30 250.46 o 6 5 0 80.27 80.95 18.88 o 7 5 0 570.86 572.11 23.40 o 8 5 0 377.22 376.10 14.82 o 9 5 0 1597.42 1680.54 50.00 o 10 5 0 46.18 45.69 28.20 o 11 5 0 2690.24 2717.93 149.55 o 12 5 0 93.54 113.25 17.43 o 13 5 0 31.85 47.76 11.24 o 14 5 0 168.31 136.58 24.23 o 15 5 0 1699.79 1690.95 95.28 o 16 5 0 3.33 18.51 28.59 o 0 6 0 1469.95 1389.43 46.62 o 1 6 0 3762.58 3792.32 74.91 o 2 6 0 283.00 295.55 37.58 o 3 6 0 1745.09 1730.99 39.48 o 4 6 0 37.62 30.37 6.94 o 5 6 0 6.71 18.63 8.69 o 6 6 0 3.43 -2.34 7.43 o 7 6 0 160.00 186.11 11.11 o 8 6 0 1152.63 1149.86 61.59 o 9 6 0 62.32 64.87 20.51 o 10 6 0 31.24 33.16 18.35 o 11 6 0 376.64 372.03 16.94 o 12 6 0 30.02 7.75 15.25 o 13 6 0 210.31 259.32 23.91 o 14 6 0 821.07 853.75 34.19 o 15 6 0 348.25 277.74 37.66 o 16 6 0 60.83 124.90 33.75 o 1 7 0 860.59 936.53 27.01 o 2 7 0 1873.99 1912.43 189.36 o 3 7 0 3327.97 3486.66 71.27 o 4 7 0 1178.06 1181.95 24.79 o 5 7 0 1477.29 1529.20 38.63 o 6 7 0 855.81 933.30 41.05 o 7 7 0 1314.54 1352.63 81.15 o 8 7 0 1302.04 1374.82 52.36 o 9 7 0 252.81 269.95 35.84 o 10 7 0 109.28 99.91 16.54 o 11 7 0 363.49 360.83 23.37 o 12 7 0 261.02 234.91 39.66 o 13 7 0 1494.07 1504.57 45.20 o 14 7 0 260.03 283.96 24.64 o 15 7 0 53.74 60.54 27.66 o 0 8 0 2222.79 2293.33 73.41 o 1 8 0 11.38 4.78 11.05 o 2 8 0 5611.17 5756.70 249.37 o 3 8 0 166.48 199.98 15.86 o 4 8 0 23.09 -0.31 31.75 o 5 8 0 8.61 24.70 13.89 o 6 8 0 124.51 132.88 27.14 o 7 8 0 15.59 13.37 14.76 o 8 8 0 2286.41 2242.20 100.81 o 9 8 0 488.20 514.42 26.01 o 10 8 0 141.75 155.86 28.36 o 11 8 0 474.97 507.39 27.57 o 12 8 0 2059.20 1985.85 174.31 o 13 8 0 337.92 365.28 28.62 o 14 8 0 4.70 15.48 27.49 o 1 9 0 0.91 30.52 13.24 o 2 9 0 561.70 529.18 26.01 o 3 9 0 123.48 141.19 18.20 o 4 9 0 859.90 845.81 30.27 o 5 9 0 49.11 49.27 15.06 o 6 9 0 819.49 957.50 32.73 o 7 9 0 18.96 64.86 17.07 o 8 9 0 1912.75 1868.35 119.42 o 9 9 0 42.76 61.56 20.00 o 10 9 0 513.65 520.32 44.53 o 11 9 0 300.75 313.17 24.10 o 12 9 0 26.04 1.39 24.35 o 13 9 0 12.27 -20.88 20.88 o 0 10 0 1358.34 1390.65 57.41 o 1 10 0 6.19 19.08 30.27 o 2 10 0 197.22 174.21 19.85 o 3 10 0 504.93 487.91 25.19 o 4 10 0 1114.05 1126.83 92.90 o 5 10 0 6.64 -17.92 17.92 o 6 10 0 949.93 1002.33 82.37 o 7 10 0 2.71 29.75 51.67 o 8 10 0 1039.76 1073.18 68.71 o 9 10 0 0.28 8.92 20.53 o 10 10 0 1587.93 1570.32 47.66 o 11 10 0 53.81 5.74 26.79 o 1 11 0 63.79 33.26 18.18 o 2 11 0 22.97 12.47 16.68 o 3 11 0 39.68 7.86 15.13 o 4 11 0 589.53 570.29 23.94 o 5 11 0 308.31 339.75 70.72 o 6 11 0 942.67 1002.93 38.16 o 7 11 0 11.14 -15.74 15.74 o 8 11 0 119.95 128.04 31.14 o 9 11 0 112.61 204.06 35.84 o 0 12 0 41.04 52.01 29.92 o 1 12 0 184.88 129.94 23.28 o 2 12 0 924.70 847.23 35.90 o 3 12 0 53.07 73.04 19.36 o 4 12 0 7.88 19.70 30.01 o -17 0 1 623.86 595.47 39.84 o -15 0 1 7799.93 7676.22 212.58 o -13 0 1 211.10 235.89 25.40 o -11 0 1 927.87 1020.11 44.19 o -9 0 1 9564.85 10400.64 382.45 o -7 0 1 205.59 174.64 20.27 o -5 0 1 13661.79 13344.58 195.15 o -3 0 1 20711.52 20321.99 360.98 o -1 0 1 13412.58 6169.99 3375.03 o 1 0 1 2030.33 2011.71 36.73 o 3 0 1 239.11 251.08 6.13 o 5 0 1 5472.15 5084.24 94.53 o 7 0 1 1640.01 1421.60 47.49 o 9 0 1 393.67 311.06 28.79 o 11 0 1 5.81 9.35 16.53 o 13 0 1 35.61 27.56 11.26 o 15 0 1 9027.19 9046.69 247.72 o 17 0 1 507.09 547.46 45.58 o -17 1 1 500.86 511.81 50.97 o -16 1 1 427.41 399.74 25.78 o -15 1 1 1407.10 1390.52 40.58 o -14 1 1 1152.84 1286.37 38.93 o -13 1 1 1379.52 1251.66 56.26 o -12 1 1 377.72 295.12 15.48 o -11 1 1 5148.07 5017.04 129.20 o -10 1 1 300.00 218.48 12.22 o -9 1 1 4932.89 4535.52 153.89 o -8 1 1 54.27 25.99 8.84 o -7 1 1 4678.92 4806.63 67.28 o -6 1 1 15.40 13.95 8.00 o -5 1 1 182.79 186.64 10.16 o -4 1 1 5116.72 5189.97 66.87 o -3 1 1 41.36 72.96 6.70 o -2 1 1 8357.46 7932.51 113.31 o -1 1 1 8387.98 7977.62 118.01 o 0 1 1 7955.30 7797.14 113.59 o 1 1 1 21187.74 20011.93 224.56 o 2 1 1 4246.55 3883.95 44.20 o 3 1 1 3556.46 3282.14 51.80 o 4 1 1 118.18 198.88 7.87 o 5 1 1 2293.97 2277.20 45.66 o 6 1 1 38.45 68.34 7.09 o 7 1 1 11495.50 11701.86 150.75 o 8 1 1 293.47 332.41 10.67 o 9 1 1 2250.17 2106.66 47.03 o 10 1 1 505.71 527.95 16.22 o 11 1 1 2775.93 2708.62 41.36 o 12 1 1 91.06 83.37 12.21 o 13 1 1 2147.71 2277.75 114.96 o 14 1 1 1421.91 1491.57 55.72 o 15 1 1 273.53 228.39 16.42 o 16 1 1 91.01 107.63 41.42 o 17 1 1 243.57 212.68 33.49 o -17 2 1 915.97 886.06 50.88 o -16 2 1 413.56 479.48 27.54 o -15 2 1 429.58 375.69 27.45 o -14 2 1 7.70 21.87 16.72 o -13 2 1 3359.26 3386.70 84.80 o -12 2 1 695.99 690.77 19.46 o -11 2 1 86.27 60.17 16.65 o -10 2 1 1808.33 2016.36 36.81 o -9 2 1 984.27 1138.29 38.21 o -8 2 1 1389.13 1429.75 27.07 o -7 2 1 5318.30 5032.51 66.45 o -6 2 1 16037.26 16183.57 205.31 o -5 2 1 1683.56 1661.93 33.87 o -4 2 1 3320.14 3148.67 41.76 o -3 2 1 3569.92 3377.72 44.26 o -2 2 1 12349.10 11909.45 194.32 o -1 2 1 186.28 148.11 6.95 o 0 2 1 222.80 222.10 6.26 o 1 2 1 44004.04 42348.43 1373.69 o 2 2 1 27351.41 26158.30 678.82 o 3 2 1 9480.58 9169.80 212.67 o 4 2 1 6318.69 6074.00 91.12 o 5 2 1 3601.46 3485.26 46.36 o 6 2 1 4880.00 4749.32 73.45 o 7 2 1 10857.07 10819.26 209.87 o 8 2 1 377.08 380.29 15.65 o 9 2 1 334.56 381.70 19.76 o 10 2 1 3.48 7.88 13.64 o 11 2 1 274.13 216.44 18.44 o 12 2 1 402.59 470.12 17.73 o 13 2 1 613.79 584.83 20.55 o 14 2 1 492.81 444.81 42.89 o 15 2 1 13.17 -0.85 14.23 o 16 2 1 458.46 448.09 20.92 o 17 2 1 638.20 603.25 27.89 o -17 3 1 389.00 405.36 28.58 o -16 3 1 249.79 260.99 17.25 o -15 3 1 76.50 101.76 13.74 o -14 3 1 0.22 -3.71 9.64 o -13 3 1 1890.88 1888.68 100.79 o -12 3 1 2438.73 2370.14 44.04 o -11 3 1 523.50 575.08 17.65 o -10 3 1 1959.42 1999.13 36.74 o -9 3 1 1868.99 1769.97 60.83 o -8 3 1 6580.82 6103.66 94.26 o -7 3 1 467.71 444.67 19.63 o -6 3 1 613.72 615.07 22.48 o -5 3 1 3631.27 3878.17 60.36 o -4 3 1 19.78 29.39 7.30 o -3 3 1 2.92 2.11 4.19 o -2 3 1 9071.46 8517.77 191.18 o -1 3 1 105.58 149.20 8.92 o 0 3 1 2400.71 2150.96 62.10 o 1 3 1 7306.13 6866.88 221.45 o 2 3 1 16546.89 16321.82 678.80 o 3 3 1 190.83 239.12 8.65 o 4 3 1 354.09 387.74 16.20 o 5 3 1 397.96 491.19 19.25 o 6 3 1 2592.63 2640.17 43.65 o 7 3 1 41.39 64.74 16.65 o 8 3 1 2498.36 2467.25 77.20 o 9 3 1 1019.50 1078.83 78.99 o 10 3 1 3432.72 3396.43 57.26 o 11 3 1 383.14 410.68 16.12 o 12 3 1 3076.90 3275.37 57.28 o 13 3 1 2234.24 2220.77 88.81 o 14 3 1 342.01 297.22 23.39 o 15 3 1 35.35 64.50 12.71 o 16 3 1 933.46 914.34 48.63 o 17 3 1 89.46 90.66 24.79 o -17 4 1 19.38 53.44 15.75 o -16 4 1 1478.81 1349.38 72.75 o -15 4 1 180.91 189.03 14.28 o -14 4 1 3213.96 3079.60 63.14 o -13 4 1 571.08 531.78 19.82 o -12 4 1 3895.16 4049.52 68.44 o -11 4 1 1339.23 1373.97 29.46 o -10 4 1 24.05 5.81 12.98 o -9 4 1 660.42 691.41 27.33 o -8 4 1 4229.38 4034.52 65.05 o -7 4 1 190.46 179.29 10.06 o -6 4 1 9874.51 9911.45 148.33 o -5 4 1 601.56 540.94 14.12 o -4 4 1 5869.12 5595.49 190.99 o -3 4 1 18.56 41.54 5.57 o -2 4 1 5653.39 5602.53 293.47 o -1 4 1 706.00 718.86 19.00 o 0 4 1 2490.43 2406.55 39.00 o 1 4 1 253.30 267.99 12.37 o 2 4 1 240.89 236.05 11.74 o 3 4 1 2880.48 3082.39 49.05 o 4 4 1 4565.89 4351.61 67.67 o 5 4 1 3.28 -6.17 6.17 o 6 4 1 12030.70 11898.98 203.13 o 7 4 1 102.58 138.58 12.82 o 8 4 1 5128.29 4839.28 77.17 o 9 4 1 579.62 531.65 16.88 o 10 4 1 859.84 879.95 36.11 o 11 4 1 1441.06 1418.10 40.68 o 12 4 1 666.89 697.08 24.98 o 13 4 1 255.42 244.35 15.39 o 14 4 1 19.63 42.41 11.46 o 15 4 1 420.11 387.35 18.76 o 16 4 1 191.96 181.78 16.36 o 17 4 1 2.09 4.55 14.44 o -16 5 1 171.26 151.18 22.61 o -15 5 1 14.16 33.96 17.14 o -14 5 1 123.57 100.85 13.44 o -13 5 1 1783.71 1739.83 89.54 o -12 5 1 6.32 2.28 8.43 o -11 5 1 6572.74 6530.36 142.28 o -10 5 1 11739.12 10953.54 181.14 o -9 5 1 67.26 44.29 9.97 o -8 5 1 1692.54 1775.03 41.47 o -7 5 1 1750.01 1910.95 34.71 o -6 5 1 1959.48 1912.84 34.08 o -5 5 1 1286.63 1577.45 34.75 o -4 5 1 2480.50 2470.91 42.63 o -3 5 1 563.72 655.76 15.17 o -2 5 1 69.13 112.03 17.40 o -1 5 1 1094.40 1211.45 28.90 o 0 5 1 14928.73 14148.31 256.12 o 1 5 1 919.07 903.21 37.58 o 2 5 1 876.39 843.19 31.31 o 3 5 1 2971.17 3283.71 65.50 o 4 5 1 14216.72 13893.04 205.86 o 5 5 1 2.92 11.78 10.55 o 6 5 1 85.85 95.44 9.66 o 7 5 1 1747.35 1813.16 55.96 o 8 5 1 29.42 18.14 10.77 o 9 5 1 486.85 432.28 16.31 o 10 5 1 5376.23 5556.83 89.40 o 11 5 1 40.53 23.45 15.14 o 12 5 1 102.96 106.50 12.91 o 13 5 1 0.14 -10.11 23.24 o 14 5 1 2335.75 2285.36 99.88 o 15 5 1 27.48 61.80 28.55 o 16 5 1 3.39 65.17 52.97 o 17 5 1 0.51 -1.04 13.74 o -16 6 1 229.05 214.84 32.01 o -15 6 1 481.22 435.00 45.06 o -14 6 1 252.91 246.02 43.84 o -13 6 1 615.60 539.00 63.76 o -12 6 1 796.37 854.94 42.71 o -11 6 1 130.83 132.88 18.06 o -10 6 1 9.57 16.04 13.37 o -9 6 1 271.37 291.39 26.88 o -8 6 1 19.86 39.72 12.72 o -7 6 1 232.09 261.88 12.21 o -6 6 1 5813.52 5566.91 87.11 o -5 6 1 3599.65 3502.12 57.13 o -4 6 1 6505.80 6201.32 95.30 o -3 6 1 263.26 267.33 15.21 o -2 6 1 2880.08 2895.43 91.24 o -1 6 1 5589.16 5742.20 109.23 o 0 6 1 97.84 140.33 16.44 o 1 6 1 1069.98 1157.75 30.16 o 2 6 1 432.46 446.18 17.90 o 3 6 1 18.27 34.08 26.70 o 4 6 1 12.31 25.36 7.37 o 5 6 1 5499.36 5262.87 100.54 o 6 6 1 6641.85 6345.74 98.83 o 7 6 1 338.11 339.25 14.14 o 8 6 1 1078.66 1059.64 24.93 o 9 6 1 37.12 46.24 10.39 o 10 6 1 289.29 289.97 32.73 o 11 6 1 4.54 14.30 11.11 o 12 6 1 750.18 677.30 30.00 o 13 6 1 12.30 -9.89 9.89 o 14 6 1 1021.55 949.36 36.11 o 15 6 1 422.96 421.32 52.88 o 16 6 1 442.64 398.20 42.62 o -15 7 1 0.47 73.41 25.22 o -14 7 1 2.56 4.43 14.88 o -13 7 1 42.65 41.48 33.23 o -12 7 1 1838.23 1936.04 70.37 o -11 7 1 293.83 282.41 21.48 o -10 7 1 94.28 92.80 17.59 o -9 7 1 525.58 529.75 43.32 o -8 7 1 80.64 44.33 15.64 o -7 7 1 1234.70 1213.29 34.86 o -6 7 1 16.17 22.69 13.87 o -5 7 1 66.75 37.75 13.95 o -4 7 1 295.50 297.39 17.14 o -3 7 1 40.78 63.85 13.02 o -2 7 1 2483.85 2521.97 53.92 o -1 7 1 4897.99 4948.62 108.10 o 0 7 1 78.75 71.15 22.61 o 1 7 1 1182.19 1285.98 48.36 o 2 7 1 3376.04 3435.91 99.16 o 3 7 1 771.01 771.93 31.31 o 4 7 1 96.80 102.92 9.58 o 5 7 1 1509.33 1576.33 33.80 o 6 7 1 1085.00 1130.88 46.45 o 7 7 1 863.77 826.99 45.26 o 8 7 1 463.98 515.89 25.20 o 9 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