#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:25:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181233 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/11/2231181.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_2231181_Fobs loop_ _publ_author_name 'Wang, Wen-xiang' 'Dai, Jing' _publ_section_title ; catena-Poly[(dichloridocadmium)-di-\m-chlorido-[bis(morpholinium-\kO)cadmium]-di-\m-chlorido] ; _journal_coeditor_code JH2310 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1144 _journal_volume 67 _journal_year 2011 _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 7.0496 _cell_length_b 14.4037 _cell_length_c 17.5830 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file jh2310Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.83 _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, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 21707.02 21135.45 231.42 o 4 0 0 20505.77 20122.83 312.51 o 6 0 0 19177.27 19309.38 595.46 o 8 0 0 4240.06 4120.06 193.34 o 1 1 0 6.23 72.61 4.15 o 2 1 0 17869.09 19083.98 224.49 o 3 1 0 6310.12 6727.02 97.11 o 4 1 0 2166.75 1994.60 30.03 o 5 1 0 287.36 276.80 12.12 o 6 1 0 30.04 36.65 16.10 o 7 1 0 104.51 107.40 31.91 o 8 1 0 0.06 39.14 33.51 o 9 1 0 7.49 26.50 43.68 o 1 2 0 2522.83 2466.38 28.44 o 2 2 0 80219.67 75273.37 1080.31 o 3 2 0 87.54 106.94 10.75 o 4 2 0 25121.36 24315.25 272.63 o 5 2 0 925.48 954.23 40.04 o 6 2 0 13442.83 13198.46 244.98 o 7 2 0 390.60 476.31 38.35 o 8 2 0 1348.83 1317.75 73.21 o 9 2 0 24.13 100.97 39.98 o 1 3 0 7.64 87.28 8.17 o 2 3 0 48800.11 48722.66 279.78 o 3 3 0 3369.23 3515.23 55.19 o 4 3 0 9170.94 8837.96 139.15 o 5 3 0 730.73 708.93 41.80 o 6 3 0 214.21 339.33 70.75 o 7 3 0 215.09 209.72 26.21 o 8 3 0 62.86 81.80 30.90 o 9 3 0 243.43 307.39 59.10 o 0 4 0 104.10 296.31 23.33 o 1 4 0 13669.93 13994.31 123.01 o 2 4 0 113217.68 106898.88 1372.77 o 3 4 0 809.00 913.39 32.05 o 4 4 0 59276.27 58141.47 861.08 o 5 4 0 643.74 678.48 35.62 o 6 4 0 3764.99 3852.57 110.87 o 7 4 0 29.38 68.06 22.42 o 8 4 0 737.15 705.77 55.20 o 1 5 0 93.96 126.36 9.67 o 2 5 0 1759.66 1763.82 24.20 o 3 5 0 1175.10 1052.21 38.97 o 4 5 0 107.81 211.02 18.47 o 5 5 0 8.39 42.57 18.31 o 6 5 0 15.20 48.61 21.19 o 7 5 0 0.56 -5.23 18.73 o 8 5 0 287.66 333.92 67.39 o 0 6 0 17354.06 17773.20 312.13 o 1 6 0 1350.53 1493.16 22.75 o 2 6 0 91454.78 86388.81 891.77 o 3 6 0 154.21 126.28 13.68 o 4 6 0 32268.10 31928.22 491.55 o 5 6 0 2794.85 2750.79 67.89 o 6 6 0 3716.66 3788.32 96.44 o 7 6 0 172.23 223.04 28.56 o 8 6 0 1820.02 1778.45 133.08 o 1 7 0 0.03 20.96 15.06 o 2 7 0 26564.75 26510.96 282.34 o 3 7 0 1023.52 1007.86 20.33 o 4 7 0 2642.10 2673.20 59.20 o 5 7 0 884.01 864.58 37.15 o 6 7 0 7.81 45.93 20.76 o 7 7 0 1157.13 1203.19 66.40 o 8 7 0 383.55 486.36 61.81 o 0 8 0 69409.28 68528.62 1197.60 o 1 8 0 496.07 533.53 35.37 o 2 8 0 32750.21 32862.91 548.31 o 3 8 0 66.02 80.76 27.95 o 4 8 0 8868.03 8806.79 153.18 o 5 8 0 1388.98 1424.53 63.37 o 6 8 0 8068.72 8033.11 222.50 o 7 8 0 555.35 637.78 94.05 o 8 8 0 1124.98 1157.72 94.06 o 1 9 0 686.76 874.10 67.55 o 2 9 0 294.06 318.29 22.30 o 3 9 0 1.16 16.56 17.82 o 4 9 0 80.08 134.84 29.67 o 5 9 0 91.80 170.77 63.19 o 6 9 0 1187.94 1289.18 77.19 o 7 9 0 1076.11 1110.91 70.71 o 8 9 0 244.44 250.90 51.64 o 0 10 0 85892.56 90118.99 2808.38 o 1 10 0 75.18 146.15 24.50 o 2 10 0 11613.16 11539.76 209.38 o 3 10 0 4430.28 4277.15 91.81 o 4 10 0 8520.81 8545.42 219.80 o 5 10 0 110.28 152.35 42.06 o 6 10 0 7050.98 7347.18 230.41 o 7 10 0 520.37 613.33 63.40 o 1 11 0 612.72 627.59 49.84 o 2 11 0 2836.36 2885.11 76.91 o 3 11 0 682.93 644.80 36.38 o 4 11 0 1890.47 1921.29 77.05 o 5 11 0 371.75 384.91 57.40 o 6 11 0 1019.83 1051.19 72.22 o 7 11 0 10.59 21.29 40.62 o 0 12 0 14545.19 14715.00 327.18 o 1 12 0 19.87 68.92 57.43 o 2 12 0 16846.96 16723.20 320.65 o 3 12 0 1310.08 1326.92 51.44 o 4 12 0 10208.85 10241.48 274.28 o 5 12 0 0.77 83.87 31.90 o 6 12 0 3202.14 3162.56 131.36 o 7 12 0 492.18 503.45 57.93 o 1 13 0 9.83 43.26 35.44 o 2 13 0 29.68 81.89 25.16 o 3 13 0 13.96 43.95 21.83 o 4 13 0 1132.39 1212.63 72.39 o 5 13 0 1035.73 1172.02 70.75 o 6 13 0 244.41 341.11 48.72 o 0 14 0 3607.41 3599.58 173.64 o 1 14 0 1179.82 1323.03 53.95 o 2 14 0 10977.63 11047.90 248.68 o 3 14 0 18.52 41.68 30.67 o 4 14 0 9894.54 10200.85 295.08 o 5 14 0 1212.30 1182.38 84.47 o 6 14 0 758.36 799.95 73.06 o 1 15 0 10.59 16.14 27.77 o 2 15 0 1304.20 1257.74 58.07 o 3 15 0 307.06 300.62 45.26 o 4 15 0 78.65 73.24 36.28 o 5 15 0 182.88 185.27 51.93 o 0 16 0 7095.50 7887.50 336.44 o 1 16 0 216.86 242.17 37.84 o 2 16 0 5110.20 4938.04 166.77 o 3 16 0 2.04 13.07 38.38 o 4 16 0 2748.61 2786.63 122.63 o 1 17 0 163.87 182.19 43.24 o 2 17 0 722.97 751.04 97.12 o 3 17 0 471.50 584.74 69.71 o 0 18 0 6143.13 5957.22 295.95 o 1 18 0 10.77 29.57 34.63 o 2 18 0 2192.78 2009.98 122.66 o 1 0 1 419.93 446.61 8.68 o 2 0 1 212.57 219.72 10.42 o 3 0 1 1411.42 1480.25 31.32 o 4 0 1 2870.27 2796.28 40.18 o 5 0 1 94.47 113.87 15.81 o 6 0 1 8882.19 8804.08 209.59 o 7 0 1 3687.24 3578.94 111.90 o 8 0 1 1540.02 1624.55 81.08 o 9 0 1 916.50 879.11 69.05 o -9 1 1 386.62 508.76 90.26 o -8 1 1 1388.55 1339.72 73.39 o -7 1 1 1138.31 1152.21 63.60 o -6 1 1 13623.78 13308.37 233.07 o -5 1 1 90.72 119.71 11.42 o -4 1 1 9669.83 9791.56 102.39 o -3 1 1 406.51 446.58 14.77 o -2 1 1 1979.43 1960.64 22.00 o -1 1 1 428.12 434.37 10.27 o 1 1 1 424.76 425.97 4.34 o 2 1 1 2114.45 2102.57 34.54 o 3 1 1 406.11 399.15 21.86 o 4 1 1 9585.65 9456.88 137.69 o 5 1 1 81.50 131.71 14.40 o 6 1 1 13731.85 13301.30 233.59 o 7 1 1 1141.53 1191.11 59.04 o 8 1 1 1419.53 1326.69 80.71 o 9 1 1 382.26 442.82 54.95 o -9 2 1 844.80 835.12 69.93 o -8 2 1 1975.49 2104.66 91.69 o -7 2 1 1686.73 1627.52 73.80 o -6 2 1 8696.83 8707.87 168.34 o -5 2 1 641.77 644.34 32.85 o -4 2 1 6564.36 6394.11 127.11 o -3 2 1 2134.41 2082.35 29.99 o -2 2 1 4047.93 4189.89 39.56 o -1 2 1 1126.13 1133.55 12.92 o 0 2 1 563.61 567.13 7.17 o 1 2 1 1097.92 1116.67 20.20 o 2 2 1 3902.95 3891.85 55.92 o 3 2 1 2123.42 2186.87 64.96 o 4 2 1 6891.33 6859.80 122.56 o 5 2 1 700.53 685.77 54.44 o 6 2 1 8656.95 8621.72 169.18 o 7 2 1 1762.41 1652.63 74.04 o 8 2 1 2012.21 2058.67 96.88 o 9 2 1 790.50 690.30 64.20 o -9 3 1 186.07 210.46 52.22 o -8 3 1 6039.54 5819.84 192.37 o -7 3 1 174.20 216.83 28.69 o -6 3 1 4838.80 4931.36 129.79 o -5 3 1 1382.26 1347.55 40.41 o -4 3 1 10167.51 10314.23 156.73 o -3 3 1 594.92 591.19 17.71 o -2 3 1 8740.14 8724.92 68.70 o -1 3 1 1248.39 1271.36 17.01 o 0 3 1 887.59 917.13 17.83 o 1 3 1 1218.70 1268.52 23.17 o 2 3 1 8871.22 8798.97 118.14 o 3 3 1 587.66 595.98 22.50 o 4 3 1 9757.20 9772.68 155.48 o 5 3 1 1372.96 1355.07 41.75 o 6 3 1 5079.92 5069.60 134.84 o 7 3 1 153.25 167.62 25.37 o 8 3 1 6069.59 6027.47 195.22 o 9 3 1 210.62 242.84 56.93 o -8 4 1 4191.38 4090.67 157.19 o -7 4 1 228.18 256.52 28.40 o -6 4 1 2249.26 2359.68 66.97 o -5 4 1 1752.49 1815.59 51.01 o -4 4 1 7786.78 8065.28 132.11 o -3 4 1 3994.73 4070.62 44.90 o -2 4 1 5844.60 5897.34 75.35 o -1 4 1 338.71 342.34 9.66 o 0 4 1 3079.01 3317.69 62.25 o 1 4 1 335.88 373.19 12.62 o 2 4 1 5683.08 5736.94 99.08 o 3 4 1 3988.22 3981.99 76.88 o 4 4 1 7941.97 8120.64 156.96 o 5 4 1 1727.89 1689.54 50.44 o 6 4 1 2088.67 2152.85 68.25 o 7 4 1 283.36 284.04 29.15 o 8 4 1 4287.39 4456.26 153.07 o -8 5 1 8510.26 8629.71 308.39 o -7 5 1 235.24 274.90 29.47 o -6 5 1 3390.54 3271.79 82.74 o -5 5 1 3551.12 3549.24 79.87 o -4 5 1 5538.19 5639.10 100.68 o -3 5 1 347.74 343.78 17.22 o -2 5 1 10195.30 10405.68 97.67 o -1 5 1 251.97 278.04 12.48 o 0 5 1 5252.45 5489.66 66.03 o 1 5 1 213.10 232.90 12.58 o 2 5 1 10199.95 10417.15 123.30 o 3 5 1 322.35 326.53 25.46 o 4 5 1 5474.92 5508.52 122.25 o 5 5 1 3542.97 3457.74 82.80 o 6 5 1 3425.15 3437.78 88.42 o 7 5 1 219.96 295.92 29.55 o 8 5 1 8616.43 8523.95 260.73 o -8 6 1 3839.73 3998.72 180.05 o -7 6 1 882.38 805.69 43.95 o -6 6 1 953.52 971.86 41.91 o -5 6 1 2733.78 2668.08 66.38 o -4 6 1 6214.15 5992.20 216.73 o -3 6 1 1151.46 1136.82 22.20 o -2 6 1 6866.33 6873.44 61.41 o -1 6 1 1945.69 1994.89 39.44 o 0 6 1 1473.70 1632.40 30.76 o 1 6 1 2051.67 2122.33 31.21 o 2 6 1 7063.17 7218.96 99.33 o 3 6 1 1188.43 1179.96 27.76 o 4 6 1 5971.14 6016.91 136.66 o 5 6 1 2726.24 2705.74 67.46 o 6 6 1 1054.94 1107.61 44.81 o 7 6 1 798.18 827.78 52.58 o 8 6 1 3845.07 3975.15 180.67 o -8 7 1 5275.71 5415.10 223.78 o -7 7 1 642.23 690.28 53.65 o -6 7 1 4026.91 3881.06 99.31 o -5 7 1 2206.84 2143.54 60.17 o -4 7 1 5656.07 5608.64 89.07 o -3 7 1 1469.04 1494.91 30.06 o -2 7 1 1275.28 1274.98 24.10 o -1 7 1 1547.58 1523.03 27.53 o 0 7 1 226.07 294.37 13.47 o 1 7 1 1637.05 1585.57 22.89 o 2 7 1 1214.37 1203.46 38.25 o 3 7 1 1449.12 1477.71 32.26 o 4 7 1 5907.31 5861.79 136.44 o 5 7 1 2299.56 2292.25 60.14 o 6 7 1 3931.74 3902.26 99.87 o 7 7 1 640.46 701.98 55.59 o 8 7 1 5230.19 5393.28 230.47 o -8 8 1 1890.78 1826.31 118.06 o -7 8 1 488.98 480.66 46.50 o -6 8 1 4397.26 4406.01 138.47 o -5 8 1 1984.47 1951.28 72.09 o -4 8 1 5291.97 5333.21 103.67 o -3 8 1 1347.63 1336.92 32.74 o -2 8 1 2333.95 2474.66 40.61 o -1 8 1 1525.30 1500.81 32.00 o 0 8 1 2343.33 2404.29 42.56 o 1 8 1 1464.32 1482.83 24.24 o 2 8 1 2390.59 2425.49 62.43 o 3 8 1 1481.74 1558.15 34.94 o 4 8 1 5062.74 5088.59 134.26 o 5 8 1 1886.50 1776.17 58.33 o 6 8 1 4548.92 4566.80 144.73 o 7 8 1 485.80 436.40 48.65 o 8 8 1 1794.19 1924.15 119.77 o -8 9 1 1517.20 1551.67 189.42 o -7 9 1 1477.26 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11 1 984.43 1080.99 60.16 o -4 11 1 4642.41 4643.69 145.71 o -3 11 1 2570.57 2568.41 68.94 o -2 11 1 437.01 442.04 32.11 o -1 11 1 2069.82 2062.45 65.69 o 0 11 1 250.51 235.88 19.54 o 1 11 1 2104.68 2081.63 61.44 o 2 11 1 482.81 571.46 44.54 o 3 11 1 2599.59 2466.81 63.51 o 4 11 1 4595.36 4463.49 137.57 o 5 11 1 853.63 910.62 62.41 o 6 11 1 3181.40 3313.49 137.07 o 7 11 1 1150.57 1118.68 81.51 o -7 12 1 953.77 949.55 78.36 o -6 12 1 2135.79 2361.40 110.15 o -5 12 1 676.98 670.37 69.16 o -4 12 1 1869.16 1889.64 98.12 o -3 12 1 3036.79 2968.43 77.55 o -2 12 1 99.14 167.18 33.66 o -1 12 1 948.52 937.04 39.44 o 0 12 1 3601.13 3550.03 69.52 o 1 12 1 996.13 950.19 41.67 o 2 12 1 108.50 194.56 27.37 o 3 12 1 2959.01 2773.10 77.93 o 4 12 1 1987.05 1871.97 81.33 o 5 12 1 743.42 836.82 52.78 o 6 12 1 2112.16 2157.33 108.13 o 7 12 1 935.21 923.98 105.83 o -6 13 1 1655.10 1654.61 110.43 o -5 13 1 1477.38 1535.54 81.95 o -4 13 1 1670.12 1669.26 81.91 o -3 13 1 1369.70 1287.95 51.55 o -2 13 1 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