#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:49:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181102 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/82/2218292.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_2218292_Fobs loop_ _publ_author_name 'Song, Wen-Dong' 'Huang, Xiang-Hu' 'Yan, Jian-Bin' 'Ma, De-Yun' _publ_section_title ; Poly[[diaquabis[\m-(2,4-dichlorophenoxy)acetato]calcium(II)] monohydrate] ; _journal_coeditor_code ZL2102 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m654 _journal_volume 64 _journal_year 2008 _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 101.297 _cell_angle_gamma 90.000 _cell_length_a 17.8354 _cell_length_b 6.8077 _cell_length_c 18.5276 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file zl2102Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 22 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.52 _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 1 0 0 6461.02 1.30 3.06 o 2 0 0 5.54 6.16 6.95 o 3 0 0 18448.04 16834.88 405.98 o 4 0 0 2033.02 2067.23 49.52 o 5 0 0 22444.76 21974.50 443.81 o 6 0 0 3088.62 3587.31 82.00 o 7 0 0 299.03 241.02 12.62 o 8 0 0 3450.90 3517.98 53.78 o 9 0 0 2969.97 3005.28 49.74 o 10 0 0 6841.80 6838.43 94.17 o 11 0 0 549.23 456.78 31.85 o 12 0 0 518.04 493.18 24.04 o 13 0 0 1012.79 958.28 30.89 o 14 0 0 1207.72 1128.38 34.41 o 15 0 0 1864.25 1986.34 67.51 o 16 0 0 318.90 320.81 24.29 o 17 0 0 242.86 300.42 27.49 o 18 0 0 362.33 439.94 29.01 o 19 0 0 440.27 465.36 46.01 o 20 0 0 22.42 -31.00 35.18 o 21 0 0 127.88 96.88 45.91 o 22 0 0 172.18 208.85 54.69 o 1 1 0 1706.42 1495.71 31.10 o 2 1 0 99.46 110.77 5.83 o 3 1 0 2783.07 2738.84 37.17 o 4 1 0 18443.40 17275.32 172.43 o 5 1 0 9.24 15.52 7.11 o 6 1 0 2694.58 2667.10 39.09 o 7 1 0 1758.46 1607.45 23.77 o 8 1 0 8798.67 8221.75 79.26 o 9 1 0 3613.87 3535.89 41.56 o 10 1 0 610.12 545.81 16.44 o 11 1 0 9502.40 9251.71 83.07 o 12 1 0 1398.21 1484.81 29.77 o 13 1 0 141.34 163.83 14.69 o 14 1 0 284.23 227.56 17.18 o 15 1 0 478.83 511.61 22.79 o 16 1 0 16.36 7.24 13.16 o 17 1 0 119.23 129.92 17.94 o 18 1 0 430.06 480.63 27.78 o 19 1 0 2.15 -21.45 15.69 o 20 1 0 4.49 -3.06 15.17 o 21 1 0 23.99 16.54 17.96 o 22 1 0 2.18 18.75 20.48 o 1 2 0 10840.85 10976.62 188.20 o 2 2 0 5387.01 5697.13 78.72 o 3 2 0 11894.37 12171.66 115.36 o 4 2 0 55.94 74.56 7.21 o 5 2 0 2225.61 2186.68 33.26 o 6 2 0 397.15 422.16 15.35 o 7 2 0 14554.46 14946.59 174.68 o 8 2 0 3.47 2.12 6.60 o 9 2 0 130.54 114.31 9.87 o 10 2 0 291.87 288.80 13.99 o 11 2 0 187.50 184.28 17.09 o 12 2 0 2414.55 2451.22 40.40 o 13 2 0 123.49 99.76 13.23 o 14 2 0 414.80 419.59 21.37 o 15 2 0 310.73 338.06 31.37 o 16 2 0 623.03 636.29 28.30 o 17 2 0 0.03 -6.91 15.72 o 18 2 0 108.25 114.71 19.25 o 19 2 0 29.88 19.21 17.80 o 20 2 0 117.19 104.47 44.43 o 21 2 0 5.27 24.59 20.49 o 22 2 0 47.42 51.18 22.79 o 1 3 0 2408.68 2331.02 41.35 o 2 3 0 721.12 838.22 18.39 o 3 3 0 1.65 -0.82 6.99 o 4 3 0 0.40 -0.21 8.25 o 5 3 0 4363.55 4569.53 59.76 o 6 3 0 187.39 165.17 12.13 o 7 3 0 39.22 21.79 9.30 o 8 3 0 662.62 672.11 32.29 o 9 3 0 338.83 363.17 19.72 o 10 3 0 5.41 0.71 10.03 o 11 3 0 3.40 -0.81 10.77 o 12 3 0 917.41 979.91 38.99 o 13 3 0 414.44 478.75 37.18 o 14 3 0 16.67 3.55 14.06 o 15 3 0 406.73 346.52 48.41 o 16 3 0 65.19 41.83 18.03 o 17 3 0 0.19 30.98 17.38 o 18 3 0 22.88 1.83 16.74 o 19 3 0 0.19 4.11 18.04 o 20 3 0 1.11 1.13 15.09 o 21 3 0 1.52 -1.41 21.34 o 0 4 0 26.98 28.03 23.87 o 1 4 0 398.58 443.30 25.51 o 2 4 0 503.24 524.49 18.79 o 3 4 0 131.78 161.18 10.69 o 4 4 0 512.15 573.56 26.05 o 5 4 0 1746.13 1725.84 44.52 o 6 4 0 117.90 180.57 22.85 o 7 4 0 393.33 443.31 27.30 o 8 4 0 31.25 13.57 12.72 o 9 4 0 880.92 873.42 60.26 o 10 4 0 135.66 135.57 28.00 o 11 4 0 63.07 8.66 19.13 o 12 4 0 78.70 86.18 26.48 o 13 4 0 124.26 131.49 20.43 o 14 4 0 75.32 71.61 19.89 o 15 4 0 43.39 44.32 27.38 o 16 4 0 296.43 245.13 40.68 o 17 4 0 12.79 14.00 17.85 o 18 4 0 0.94 9.79 18.32 o 19 4 0 20.04 40.31 18.75 o 20 4 0 74.18 86.58 25.17 o 1 5 0 222.11 240.65 18.31 o 2 5 0 14.86 29.48 11.87 o 3 5 0 0.14 -11.01 9.29 o 4 5 0 17.50 29.20 15.39 o 5 5 0 151.36 158.75 26.69 o 6 5 0 219.55 252.13 28.73 o 7 5 0 40.82 49.99 19.53 o 8 5 0 432.66 383.38 40.13 o 9 5 0 824.46 825.15 56.91 o 10 5 0 634.34 637.49 55.84 o 11 5 0 271.07 259.60 38.63 o 12 5 0 238.00 259.38 40.27 o 13 5 0 272.84 212.96 38.82 o 14 5 0 74.53 110.42 32.51 o 15 5 0 11.53 35.42 28.15 o 16 5 0 10.74 92.64 49.80 o 17 5 0 99.82 79.92 24.80 o 18 5 0 34.16 32.84 22.71 o 0 6 0 6134.91 6115.90 161.76 o 1 6 0 6717.31 6789.96 120.26 o 2 6 0 1889.01 1844.32 55.77 o 3 6 0 8.07 -3.57 13.09 o 4 6 0 90.12 114.50 20.49 o 5 6 0 72.81 65.18 25.25 o 6 6 0 4.36 1.60 14.14 o 7 6 0 70.83 36.80 16.83 o 8 6 0 161.92 185.79 26.04 o 9 6 0 3.18 18.88 23.76 o 10 6 0 68.14 40.94 25.60 o 11 6 0 2.60 -9.51 21.35 o 12 6 0 87.60 64.59 88.25 o 13 6 0 80.96 146.55 38.71 o 14 6 0 13.60 43.58 55.51 o 15 6 0 0.86 27.19 30.78 o 16 6 0 82.12 128.48 40.61 o 1 7 0 2.30 -20.84 17.00 o 2 7 0 457.20 383.59 38.49 o 3 7 0 9.55 18.58 16.40 o 4 7 0 188.31 216.29 27.20 o 5 7 0 7.73 18.24 16.53 o 6 7 0 6.87 -15.27 18.66 o 7 7 0 225.72 228.58 45.54 o 8 7 0 680.83 658.93 72.09 o 9 7 0 487.72 562.26 100.71 o 10 7 0 654.35 597.17 62.53 o 11 7 0 840.33 830.39 73.69 o 12 7 0 256.05 205.03 88.87 o 13 7 0 163.37 152.35 41.77 o 0 8 0 1108.08 1141.73 112.91 o 1 8 0 328.32 388.52 53.63 o 2 8 0 98.66 109.49 52.74 o 3 8 0 251.42 264.72 70.13 o 4 8 0 43.53 42.55 50.15 o 5 8 0 5.01 11.26 50.06 o 6 8 0 41.56 79.27 29.58 o 7 8 0 196.20 240.40 38.73 o 8 8 0 43.86 51.31 32.68 o 9 8 0 12.95 8.47 27.96 o -22 1 1 44.71 35.35 21.68 o -21 1 1 11.58 4.41 16.83 o -20 1 1 31.90 7.19 27.76 o -19 1 1 190.30 209.44 22.51 o -18 1 1 35.49 42.34 16.29 o -17 1 1 5.53 10.94 14.13 o -16 1 1 1.95 2.29 11.76 o -15 1 1 23.60 26.36 11.92 o -14 1 1 39.51 65.10 12.79 o -13 1 1 290.37 330.26 17.42 o -12 1 1 125.78 106.93 8.59 o -11 1 1 5711.59 5844.93 57.23 o -10 1 1 53.18 68.39 8.99 o -9 1 1 4022.58 3924.64 51.03 o -8 1 1 181.63 202.73 10.25 o -7 1 1 2080.22 2027.33 27.13 o -6 1 1 3550.48 3554.18 47.26 o -5 1 1 418.92 393.32 15.00 o -4 1 1 126.22 137.57 9.33 o -3 1 1 151.42 155.24 13.50 o -2 1 1 5376.47 5414.34 69.35 o -1 1 1 5067.04 5007.62 126.23 o 0 1 1 1362.94 1373.18 28.48 o 1 1 1 9378.09 9214.36 112.68 o 2 1 1 16.18 27.97 4.87 o 3 1 1 802.59 851.30 17.82 o 4 1 1 4960.22 4724.08 55.46 o 5 1 1 226.64 254.46 12.08 o 6 1 1 176.64 217.69 10.86 o 7 1 1 5.56 12.93 5.92 o 8 1 1 1750.56 1642.65 26.07 o 9 1 1 91.63 119.68 12.20 o 10 1 1 2318.05 2451.96 34.53 o 11 1 1 342.71 331.97 15.25 o 12 1 1 24.19 13.10 9.87 o 13 1 1 430.99 416.99 19.82 o 14 1 1 78.05 84.37 13.95 o 15 1 1 846.14 829.50 27.84 o 16 1 1 9.32 11.01 12.86 o 17 1 1 236.83 232.63 20.69 o 18 1 1 29.30 27.31 15.52 o 19 1 1 81.91 62.42 21.06 o 20 1 1 0.47 0.57 16.49 o 21 1 1 0.51 -19.17 17.35 o 22 1 1 0.69 -8.90 42.71 o -22 2 1 75.59 120.16 39.67 o -21 2 1 22.36 17.38 49.67 o -20 2 1 118.15 163.43 38.35 o -19 2 1 97.63 110.39 23.07 o -18 2 1 380.61 370.62 25.05 o -17 2 1 55.14 39.93 15.55 o -16 2 1 354.99 364.74 27.38 o -15 2 1 2065.05 2112.45 58.49 o -14 2 1 12.15 -5.71 16.96 o -13 2 1 933.77 861.74 29.87 o -12 2 1 0.22 -5.38 9.19 o -11 2 1 466.73 462.98 17.14 o -10 2 1 568.67 557.39 16.70 o -9 2 1 238.47 270.52 11.61 o -8 2 1 4061.13 4189.25 56.57 o -7 2 1 5444.23 5259.45 74.27 o -6 2 1 53.63 57.19 10.50 o -5 2 1 365.49 372.61 13.57 o -4 2 1 124.46 148.81 8.46 o -3 2 1 689.01 663.41 19.04 o -2 2 1 556.14 555.28 19.80 o -1 2 1 2931.32 2874.01 61.79 o 0 2 1 24544.08 23468.36 275.06 o 1 2 1 651.52 651.97 17.40 o 2 2 1 7843.33 7598.13 89.31 o 3 2 1 2824.89 2882.15 37.33 o 4 2 1 3448.20 3408.78 41.45 o 5 2 1 105.42 88.68 8.06 o 6 2 1 575.40 498.01 21.51 o 7 2 1 1277.13 1258.53 31.45 o 8 2 1 224.32 275.84 13.82 o 9 2 1 319.50 340.22 14.49 o 10 2 1 285.72 265.25 15.74 o 11 2 1 367.82 420.59 17.14 o 12 2 1 68.68 55.21 11.70 o 13 2 1 665.32 700.41 23.80 o 14 2 1 95.96 110.86 16.01 o 15 2 1 19.76 15.57 13.05 o 16 2 1 82.22 65.34 16.33 o 17 2 1 206.46 221.51 21.35 o 18 2 1 86.28 61.69 16.05 o 19 2 1 509.46 543.87 45.35 o 20 2 1 58.86 39.83 30.52 o 21 2 1 79.28 68.86 45.32 o -21 3 1 17.10 47.00 19.36 o -20 3 1 60.57 29.49 20.73 o -19 3 1 35.73 1.50 17.82 o -18 3 1 204.56 244.13 50.69 o -17 3 1 43.38 15.56 27.32 o -16 3 1 366.61 409.41 32.36 o -15 3 1 195.19 210.80 36.17 o -14 3 1 167.97 145.12 21.10 o -13 3 1 490.98 555.22 32.50 o -12 3 1 821.10 813.18 32.07 o -11 3 1 1099.33 999.85 33.12 o -10 3 1 668.65 627.96 26.12 o -9 3 1 225.89 219.99 18.99 o -8 3 1 1412.76 1386.09 37.97 o -7 3 1 3602.32 3721.84 71.27 o -6 3 1 5828.61 6445.75 86.67 o -5 3 1 7457.08 7750.07 100.92 o -4 3 1 8011.30 8124.90 106.34 o -3 3 1 695.98 790.65 19.68 o -2 3 1 6785.60 7050.43 89.90 o -1 3 1 2281.82 2401.25 53.50 o 0 3 1 112.94 106.33 13.74 o 1 3 1 14452.94 15045.71 153.86 o 2 3 1 572.90 752.52 20.08 o 3 3 1 2042.20 2184.31 41.48 o 4 3 1 11965.51 12075.26 129.54 o 5 3 1 1302.06 1464.08 28.50 o 6 3 1 10.91 17.32 8.11 o 7 3 1 1205.89 1196.75 30.41 o 8 3 1 1905.26 1876.75 40.60 o 9 3 1 340.65 340.46 30.20 o 10 3 1 71.53 58.02 19.92 o 11 3 1 2071.44 2052.88 48.70 o 12 3 1 4.48 15.26 13.00 o 13 3 1 249.03 218.59 23.28 o 14 3 1 1407.20 1343.98 107.73 o 15 3 1 390.64 409.93 31.21 o 16 3 1 98.63 67.12 26.22 o 17 3 1 44.03 13.79 16.39 o 18 3 1 187.52 215.31 27.18 o 19 3 1 6.79 33.60 23.06 o 20 3 1 11.51 -6.78 22.58 o 21 3 1 23.42 36.51 19.83 o -20 4 1 53.64 74.29 24.95 o -19 4 1 306.31 221.44 45.04 o -18 4 1 223.79 210.85 29.54 o -17 4 1 27.62 32.99 18.69 o -16 4 1 1200.25 1315.00 114.00 o -15 4 1 880.18 840.03 47.66 o -14 4 1 592.92 546.56 62.84 o -13 4 1 24.93 5.49 14.55 o -12 4 1 465.95 466.91 45.79 o -11 4 1 37.91 35.85 21.73 o -10 4 1 340.83 338.33 38.81 o -9 4 1 254.89 243.20 26.81 o -8 4 1 1157.50 1178.73 41.50 o -7 4 1 5745.33 5652.31 144.70 o -6 4 1 130.23 130.99 20.99 o -5 4 1 252.73 309.15 34.09 o -4 4 1 52.96 102.86 15.76 o -3 4 1 1313.44 1381.21 34.55 o -2 4 1 440.57 456.58 18.93 o -1 4 1 2144.77 2059.70 101.08 o 0 4 1 3882.94 3763.44 79.92 o 1 4 1 1488.54 1468.27 33.41 o 2 4 1 1.02 -1.19 5.85 o 3 4 1 6005.65 6111.34 74.79 o 4 4 1 30.42 21.85 9.20 o 5 4 1 333.08 327.33 21.28 o 6 4 1 1012.14 956.06 30.57 o 7 4 1 3374.80 3349.21 66.02 o 8 4 1 7.67 -11.05 12.40 o 9 4 1 349.47 370.59 27.32 o 10 4 1 643.39 519.76 44.19 o 11 4 1 201.99 269.07 36.91 o 12 4 1 1336.50 1461.75 67.21 o 13 4 1 110.52 97.17 19.95 o 14 4 1 16.92 3.35 14.84 o 15 4 1 31.58 22.71 17.48 o 16 4 1 30.86 34.00 21.73 o 17 4 1 5.74 -15.69 16.97 o 18 4 1 226.68 282.72 33.25 o 19 4 1 208.07 232.52 31.68 o 20 4 1 169.75 171.72 39.63 o -18 5 1 15.49 33.40 24.54 o -17 5 1 2.99 8.20 19.24 o -16 5 1 172.12 135.13 37.34 o -15 5 1 44.06 24.18 27.15 o -14 5 1 34.60 12.33 23.98 o -13 5 1 64.28 66.03 27.19 o -12 5 1 333.75 273.63 41.09 o -11 5 1 1279.60 1315.17 72.15 o -10 5 1 902.47 912.08 86.28 o -9 5 1 472.15 414.45 44.06 o -8 5 1 1244.23 1203.73 63.67 o -7 5 1 264.14 271.01 29.92 o -6 5 1 296.85 254.43 46.18 o -5 5 1 143.35 139.34 23.01 o -4 5 1 378.09 363.97 31.75 o -3 5 1 21.15 11.54 10.61 o -2 5 1 235.57 178.02 21.04 o -1 5 1 1640.78 1681.32 53.17 o 0 5 1 75.79 78.99 15.95 o 1 5 1 248.78 223.68 17.71 o 2 5 1 1521.46 1482.26 35.20 o 3 5 1 8.54 4.63 11.32 o 4 5 1 2037.91 2011.46 55.07 o 5 5 1 13.47 45.33 14.71 o 6 5 1 117.90 131.18 19.47 o 7 5 1 868.00 809.09 53.06 o 8 5 1 798.02 772.57 44.32 o 9 5 1 0.05 -2.91 30.61 o 10 5 1 159.14 98.94 28.04 o 11 5 1 1353.80 1304.43 92.02 o 12 5 1 58.51 46.24 42.64 o 13 5 1 6.38 3.89 23.17 o 14 5 1 866.08 930.82 73.67 o 15 5 1 208.21 247.21 47.09 o 16 5 1 102.33 99.88 25.35 o 17 5 1 9.84 9.52 20.79 o 18 5 1 35.08 25.73 30.33 o -16 6 1 25.39 66.65 46.85 o -15 6 1 11.18 64.35 43.37 o -14 6 1 0.65 -21.04 34.06 o -13 6 1 12.63 0.49 24.56 o -12 6 1 39.85 33.73 25.53 o -11 6 1 5.77 19.69 23.94 o -10 6 1 31.12 5.38 21.96 o -9 6 1 166.01 142.53 34.84 o -8 6 1 0.96 12.93 21.71 o -7 6 1 4.35 12.76 18.77 o -6 6 1 160.47 122.72 26.19 o -5 6 1 86.68 66.94 20.96 o -4 6 1 1793.56 1841.79 67.29 o -3 6 1 47.49 58.43 17.16 o -2 6 1 94.06 84.46 17.96 o -1 6 1 1411.33 1356.78 46.76 o 0 6 1 2282.89 2179.25 58.89 o 1 6 1 51.67 27.19 14.58 o 2 6 1 23.47 10.25 13.75 o 3 6 1 464.35 436.56 33.42 o 4 6 1 0.16 -10.61 12.90 o 5 6 1 641.07 649.85 37.10 o 6 6 1 55.41 57.10 21.77 o 7 6 1 0.50 -7.14 15.00 o 8 6 1 138.10 140.42 28.98 o 9 6 1 10.73 51.63 37.92 o 10 6 1 282.92 352.60 48.55 o 11 6 1 90.23 55.33 28.37 o 12 6 1 7.31 13.52 25.61 o 13 6 1 10.16 17.90 27.98 o 14 6 1 13.09 42.03 29.49 o 15 6 1 58.67 51.88 33.30 o 16 6 1 0.42 18.30 63.14 o -14 7 1 8.63 57.87 34.70 o -13 7 1 8.89 49.04 33.67 o -12 7 1 26.94 47.24 32.27 o -11 7 1 1.27 3.30 27.01 o -10 7 1 24.24 31.95 28.72 o -9 7 1 21.33 25.97 27.91 o -8 7 1 0.38 7.57 19.32 o -7 7 1 10.78 22.90 18.03 o -6 7 1 17.16 4.15 17.21 o -5 7 1 7.33 40.25 19.91 o -4 7 1 11.50 4.11 15.90 o -3 7 1 75.60 65.59 18.76 o -2 7 1 0.01 8.59 19.17 o -1 7 1 27.11 8.36 19.81 o 0 7 1 37.98 27.09 24.72 o 1 7 1 1.25 -10.54 21.42 o 2 7 1 4.63 15.63 19.36 o 3 7 1 35.98 30.33 17.66 o 4 7 1 132.93 180.46 29.89 o 5 7 1 21.40 42.90 21.68 o 6 7 1 119.73 91.83 27.03 o 7 7 1 380.22 366.81 62.89 o 8 7 1 1.90 8.06 20.82 o 9 7 1 594.35 586.47 62.15 o 10 7 1 35.66 52.08 29.70 o 11 7 1 63.22 36.00 30.83 o 12 7 1 9.56 0.38 26.34 o 13 7 1 106.37 83.35 42.67 o -9 8 1 0.45 2.16 28.49 o -8 8 1 0.24 0.36 24.79 o -7 8 1 25.41 32.42 26.18 o -6 8 1 67.17 83.80 29.32 o -5 8 1 14.68 22.73 65.80 o -4 8 1 5.26 18.32 24.09 o -3 8 1 74.87 99.86 37.50 o -2 8 1 123.82 84.83 69.89 o -1 8 1 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