#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181258 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/36/2233658.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_2233658_Fobs loop_ _publ_author_name 'Wang, Xing' 'Yan, Yong-Sheng' 'Sun, He-Yi' 'Wang, Shen-Tang' 'Liu, Chun-Bo' _publ_section_title ; Poly[(\m~2~-quinoline-3-carboxylato-\k^2^N:O)(\m~2~-quinoline-3-carboxylato-\k^3^N:O,O')cadmium] ; _journal_coeditor_code VN2029 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m163 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.708 _cell_angle_gamma 90.000 _cell_length_a 28.5458 _cell_length_b 8.2274 _cell_length_c 15.3810 _exptl_crystal_F_000 1808.00 _reflns_d_resolution_high 0.8311 _cod_data_source_file vn2029Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 517.20 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 69180.37 67161.02 417.75 o 6 0 0 1850.36 1783.80 39.36 o 8 0 0 43813.77 41934.96 339.94 o 10 0 0 3983.51 4022.65 73.71 o 12 0 0 32712.74 31682.33 298.00 o 14 0 0 5222.32 5077.81 101.18 o 16 0 0 52918.44 52511.45 466.61 o 18 0 0 7448.33 7733.46 184.47 o 20 0 0 43548.33 45462.34 617.69 o 22 0 0 6289.09 6230.63 146.10 o 24 0 0 16559.78 16234.42 814.58 o 26 0 0 7354.65 7340.10 279.71 o 28 0 0 355.57 363.09 251.26 o 30 0 0 4266.02 4326.09 199.67 o 5 1 0 109345.16 111336.58 1043.53 o 7 1 0 17366.39 16972.10 134.93 o 9 1 0 16348.57 15929.62 103.93 o 11 1 0 19938.63 19330.44 139.07 o 13 1 0 1010.94 1458.59 46.32 o 15 1 0 37345.70 38795.98 256.98 o 17 1 0 797.83 755.08 83.00 o 19 1 0 43747.04 45771.05 312.97 o 21 1 0 1621.04 1556.96 72.26 o 23 1 0 14224.27 14095.57 169.38 o 25 1 0 44.85 49.39 25.11 o 27 1 0 13455.35 13899.49 231.15 o 29 1 0 329.30 261.53 106.01 o 31 1 0 8684.95 8449.65 190.83 o 0 2 0 3590.80 3934.56 72.23 o 2 2 0 7947.60 8156.09 180.29 o 4 2 0 58257.94 61469.87 476.03 o 6 2 0 44000.69 47550.75 305.08 o 8 2 0 735.15 881.39 22.40 o 10 2 0 221.88 242.71 28.66 o 12 2 0 114.31 131.87 26.64 o 14 2 0 1102.32 1278.87 43.74 o 16 2 0 265.72 284.64 34.29 o 18 2 0 34.65 53.46 15.97 o 20 2 0 506.36 578.30 89.29 o 22 2 0 11.68 38.27 21.98 o 24 2 0 1104.29 877.61 76.38 o 26 2 0 310.25 285.53 145.72 o 28 2 0 23.08 78.69 57.54 o 30 2 0 0.05 20.08 81.71 o 1 3 0 6176.67 6083.38 63.76 o 3 3 0 19725.26 18716.62 103.45 o 5 3 0 10522.86 10958.44 299.09 o 7 3 0 47950.21 49772.81 463.06 o 9 3 0 33165.70 36368.77 397.25 o 11 3 0 24607.41 24259.96 197.43 o 13 3 0 3286.83 3098.91 50.64 o 15 3 0 14951.50 14771.32 114.11 o 17 3 0 62.03 61.08 17.11 o 19 3 0 8522.16 8621.69 118.15 o 21 3 0 4548.40 4506.74 81.11 o 23 3 0 3287.95 3218.57 108.95 o 25 3 0 846.64 799.00 149.68 o 27 3 0 4492.27 4611.93 221.14 o 29 3 0 370.88 348.86 243.17 o 0 4 0 79266.85 79654.61 803.14 o 2 4 0 1334.21 1377.16 35.92 o 4 4 0 76225.59 79129.22 1181.01 o 6 4 0 2697.54 2849.08 44.20 o 8 4 0 12279.49 10623.14 174.01 o 10 4 0 5254.69 4667.97 111.04 o 12 4 0 56890.48 58567.86 525.93 o 14 4 0 1348.91 1202.39 99.52 o 16 4 0 31547.87 31139.29 605.42 o 18 4 0 4079.81 3796.79 59.42 o 20 4 0 50900.56 51580.55 182.24 o 22 4 0 15013.54 15976.06 315.54 o 24 4 0 3612.81 3619.71 293.93 o 26 4 0 4125.22 3899.14 212.50 o 28 4 0 4319.38 3866.23 211.38 o 1 5 0 13330.15 13317.22 119.49 o 3 5 0 29588.91 30312.98 176.95 o 5 5 0 12504.53 12615.85 94.98 o 7 5 0 20953.89 20936.84 529.15 o 9 5 0 6558.53 6786.75 185.59 o 11 5 0 17571.40 18067.97 297.05 o 13 5 0 3572.49 3450.35 164.80 o 15 5 0 16415.64 16530.21 374.24 o 17 5 0 3258.55 3356.74 251.82 o 19 5 0 11772.59 11886.49 323.21 o 21 5 0 797.12 791.71 315.96 o 23 5 0 13754.78 13366.17 407.15 o 25 5 0 304.01 259.91 201.90 o 27 5 0 5740.18 6018.82 278.03 o 0 6 0 11894.08 12151.73 176.49 o 2 6 0 5339.14 5378.89 83.58 o 4 6 0 349.11 381.54 35.40 o 6 6 0 354.87 371.25 26.14 o 8 6 0 3522.15 3388.23 127.34 o 10 6 0 20.05 35.92 40.99 o 12 6 0 0.96 46.01 75.85 o 14 6 0 2307.18 2314.05 163.42 o 16 6 0 1340.70 1303.43 127.44 o 18 6 0 385.43 381.49 181.26 o 20 6 0 1.81 3.63 66.09 o 24 6 0 227.60 112.11 135.25 o 1 7 0 3844.04 3803.34 64.21 o 3 7 0 7764.28 7995.78 158.67 o 5 7 0 4688.43 4658.13 87.52 o 7 7 0 4248.00 4137.50 51.78 o 9 7 0 4442.31 4305.45 267.99 o 11 7 0 2888.69 3130.86 171.23 o 13 7 0 1006.32 995.28 124.65 o 15 7 0 6412.72 6294.34 357.79 o 17 7 0 575.66 599.57 336.87 o 19 7 0 2677.20 2686.06 182.94 o 21 7 0 834.82 1050.50 148.36 o 0 8 0 25828.04 26055.82 467.78 o 2 8 0 121.96 116.65 31.83 o 4 8 0 13264.40 13442.46 185.97 o 6 8 0 74.71 92.51 27.00 o 8 8 0 14088.00 14659.84 353.88 o 10 8 0 557.04 663.43 317.63 o 12 8 0 8635.21 8602.81 326.83 o 14 8 0 4284.10 3910.57 312.05 o 16 8 0 12202.04 11959.00 391.25 o 18 8 0 1098.40 1167.06 128.00 o 1 9 0 8554.75 8530.23 155.17 o 3 9 0 8751.94 9202.85 169.47 o 5 9 0 4098.46 4029.37 176.52 o 7 9 0 7312.41 7611.99 245.68 o 9 9 0 1731.23 1785.87 136.65 o 11 9 0 5725.45 6078.78 272.73 o 13 9 0 1795.97 1614.37 199.95 o -31 1 1 2065.30 1911.16 110.92 o -29 1 1 5183.43 5189.43 173.13 o -27 1 1 783.88 711.30 139.32 o -25 1 1 6842.24 6798.25 157.52 o -23 1 1 1574.18 1499.54 75.65 o -21 1 1 10603.08 10548.85 165.18 o -19 1 1 118.10 148.41 35.03 o -17 1 1 55530.09 58298.08 313.44 o -15 1 1 1800.87 2081.33 48.26 o -13 1 1 12621.81 11993.15 111.41 o -11 1 1 71.60 110.05 20.23 o -9 1 1 50299.20 50669.38 248.51 o -7 1 1 38.36 109.18 21.39 o -5 1 1 68056.77 66134.51 463.20 o -3 1 1 37820.84 37900.74 235.64 o 1 1 1 206.94 278.03 48.24 o 3 1 1 82532.39 83390.89 549.65 o 5 1 1 6378.01 6131.59 56.69 o 7 1 1 54656.07 56006.40 241.47 o 9 1 1 4607.62 4396.88 58.94 o 11 1 1 70306.88 74472.43 679.04 o 13 1 1 1087.67 856.55 34.54 o 15 1 1 4094.11 3440.28 65.37 o 17 1 1 17187.51 18115.09 165.72 o 19 1 1 11878.24 11863.84 133.49 o 21 1 1 7730.55 7618.95 109.01 o 23 1 1 6571.32 6537.48 150.79 o 25 1 1 3889.92 3778.68 97.29 o 27 1 1 1815.69 1627.56 99.10 o 29 1 1 4283.71 4313.63 138.02 o -30 2 1 1891.85 1814.45 118.87 o -28 2 1 18272.33 17769.93 364.20 o -26 2 1 2524.48 2629.61 146.28 o -24 2 1 11397.21 11463.18 197.32 o -22 2 1 2614.04 2492.64 65.95 o -20 2 1 30680.98 31080.95 255.98 o -18 2 1 9768.89 9822.12 118.17 o -16 2 1 50793.79 51264.76 273.27 o -14 2 1 22713.73 22170.53 166.57 o -12 2 1 55202.84 56276.80 315.70 o -8 2 1 42844.44 43154.94 223.26 o -6 2 1 4172.70 3150.68 66.70 o -4 2 1 966.15 780.76 27.77 o -2 2 1 58186.15 57335.29 220.82 o 0 2 1 407.10 339.74 21.19 o 4 2 1 159859.53 176877.38 1657.32 o 6 2 1 67551.80 68325.30 288.03 o 8 2 1 14543.45 15023.46 138.19 o 10 2 1 74098.73 75006.08 895.45 o 12 2 1 991.24 1026.71 34.90 o 14 2 1 46630.72 47044.20 249.13 o 16 2 1 46.92 94.01 29.38 o 18 2 1 38431.52 39479.34 273.58 o 20 2 1 578.91 522.32 79.38 o 22 2 1 38640.18 39208.05 275.48 o 24 2 1 22.47 51.87 29.33 o 26 2 1 13355.36 14171.48 232.48 o 28 2 1 453.90 332.30 162.27 o 30 2 1 8294.92 8302.75 299.78 o -29 3 1 6598.25 6633.45 269.67 o -27 3 1 157.24 161.94 50.71 o -25 3 1 6157.44 6227.78 155.00 o -23 3 1 11.06 9.68 11.81 o -21 3 1 5904.37 5971.60 105.57 o -19 3 1 2027.47 1971.28 48.14 o -17 3 1 14193.47 14675.73 124.27 o -15 3 1 1495.45 1536.54 36.45 o -13 3 1 42777.71 43474.55 457.33 o -11 3 1 21716.70 25331.29 352.77 o -9 3 1 82430.79 87034.91 669.86 o -7 3 1 18747.33 21143.92 299.09 o -5 3 1 49029.54 47330.03 213.47 o -3 3 1 819.04 871.66 22.74 o 1 3 1 6809.17 6530.99 94.23 o 3 3 1 121818.75 124799.91 823.11 o 5 3 1 15294.96 14769.36 99.15 o 9 3 1 2931.16 2797.65 92.75 o 11 3 1 31676.78 29381.31 435.59 o 13 3 1 6330.07 6410.23 67.47 o 15 3 1 13818.48 13919.61 128.57 o 17 3 1 11912.23 12347.90 148.69 o 19 3 1 203.96 300.35 42.30 o 21 3 1 23.56 33.68 20.49 o 23 3 1 23285.01 23464.95 446.93 o 25 3 1 6062.81 6098.07 146.88 o 27 3 1 4629.02 4399.15 217.80 o 29 3 1 4826.70 4911.71 238.15 o -28 4 1 1558.47 1325.18 433.08 o -26 4 1 135.65 158.68 81.43 o -24 4 1 1372.26 1290.88 304.25 o -22 4 1 2497.35 2260.16 41.17 o -20 4 1 1394.29 1461.22 69.03 o -18 4 1 364.45 337.99 134.69 o -16 4 1 398.15 477.43 85.32 o -14 4 1 79.42 81.22 42.07 o -12 4 1 1324.57 1385.02 102.77 o -10 4 1 4510.40 4929.73 146.27 o -8 4 1 1.78 38.73 54.10 o -6 4 1 3655.81 3945.43 78.02 o -4 4 1 2495.81 2668.28 42.39 o -2 4 1 160.33 232.92 38.48 o 0 4 1 403.73 503.28 35.72 o 2 4 1 229.03 286.07 39.37 o 4 4 1 2320.71 2349.02 49.47 o 6 4 1 17660.54 19402.95 155.13 o 8 4 1 5857.08 6467.86 128.44 o 10 4 1 1521.44 1799.10 83.54 o 12 4 1 584.12 672.70 92.73 o 14 4 1 4.36 12.22 23.04 o 16 4 1 51.47 70.05 19.01 o 18 4 1 3982.44 3808.21 55.01 o 20 4 1 5.65 23.83 15.91 o 22 4 1 957.42 947.24 112.15 o 24 4 1 1810.71 1722.57 158.96 o 26 4 1 290.32 304.80 95.93 o 28 4 1 20.35 51.03 95.09 o -27 5 1 336.68 261.30 208.31 o -25 5 1 5913.73 6207.33 269.94 o -23 5 1 41.60 11.15 79.20 o -21 5 1 10607.85 10190.13 380.38 o -19 5 1 12.19 22.87 101.79 o -17 5 1 14538.98 14531.84 332.97 o -15 5 1 399.06 455.11 174.01 o -13 5 1 8387.80 8310.31 169.01 o -11 5 1 430.27 495.67 86.46 o -9 5 1 3650.34 3599.52 156.47 o -7 5 1 3791.92 4178.78 49.35 o -5 5 1 28097.93 29220.52 205.36 o -3 5 1 239.87 326.49 38.24 o -1 5 1 17945.73 18359.21 150.28 o 1 5 1 1355.69 1304.70 38.09 o 3 5 1 6527.27 6658.01 77.64 o 5 5 1 4333.27 4374.56 53.82 o 7 5 1 2263.87 2249.19 32.13 o 9 5 1 5632.39 5645.81 139.70 o 11 5 1 3327.13 3013.68 105.71 o 13 5 1 6050.69 6004.60 221.14 o 15 5 1 6173.41 6357.37 254.33 o 17 5 1 7149.32 7018.00 247.91 o 19 5 1 5158.39 5309.10 264.65 o 21 5 1 5159.54 5094.93 319.30 o 23 5 1 4760.64 4551.97 227.56 o 25 5 1 1966.65 2272.50 191.58 o -24 6 1 7328.74 7622.59 293.93 o -22 6 1 5099.73 4823.31 271.06 o -20 6 1 4191.94 4562.01 233.97 o -18 6 1 10563.67 9806.13 363.09 o -16 6 1 17889.77 17432.63 373.96 o -14 6 1 10745.54 10793.88 478.54 o -12 6 1 12806.15 12798.95 312.33 o -10 6 1 16242.14 16549.42 231.41 o -8 6 1 13438.60 13333.90 225.01 o -6 6 1 30829.07 31389.91 202.97 o -4 6 1 12447.91 12719.49 122.32 o -2 6 1 42494.09 43194.09 271.53 o 0 6 1 19392.65 19989.70 163.92 o 2 6 1 57804.61 59560.56 358.37 o 4 6 1 5626.41 5605.31 82.14 o 6 6 1 28333.61 28710.22 183.74 o 8 6 1 4409.97 4346.51 164.26 o 10 6 1 12278.60 13288.36 324.32 o 12 6 1 102.19 141.67 65.53 o 14 6 1 24795.30 25222.82 461.81 o 16 6 1 315.67 224.49 141.11 o 18 6 1 19152.41 18750.00 453.16 o 20 6 1 411.84 327.67 168.72 o 22 6 1 9195.88 9757.61 339.66 o 24 6 1 68.78 99.56 76.97 o -23 7 1 205.03 189.91 126.89 o -21 7 1 5908.70 6421.23 274.96 o -19 7 1 4283.92 3534.38 223.93 o -17 7 1 17866.28 17074.00 457.07 o -15 7 1 256.92 264.09 85.61 o -13 7 1 14799.15 14608.81 493.88 o -11 7 1 6.44 71.67 76.13 o -9 7 1 14917.72 14896.88 363.92 o -7 7 1 1489.57 1418.18 44.38 o -5 7 1 11773.53 12120.41 135.81 o -3 7 1 11421.27 11325.35 146.53 o -1 7 1 1418.65 1438.95 55.60 o 1 7 1 3891.44 3932.43 69.16 o 3 7 1 18407.55 18606.19 130.13 o 5 7 1 205.87 249.01 48.32 o 7 7 1 16293.62 16590.45 193.49 o 9 7 1 3610.72 3831.93 182.94 o 11 7 1 15477.58 15178.26 486.35 o 13 7 1 15938.69 14763.02 407.98 o 15 7 1 2861.24 2809.60 195.49 o 17 7 1 4621.34 4731.00 229.23 o 19 7 1 4373.47 4400.82 224.77 o 21 7 1 3204.09 3304.31 216.96 o -18 8 1 256.71 126.61 64.98 o -16 8 1 100.89 76.41 46.01 o -14 8 1 990.13 913.02 136.09 o -12 8 1 865.78 762.71 357.23 o -10 8 1 21.82 65.26 60.51 o -8 8 1 15.73 16.94 8.83 o -6 8 1 544.52 594.61 56.61 o -4 8 1 208.27 198.87 45.74 o -2 8 1 506.25 457.03 67.38 o 0 8 1 2622.82 2573.92 98.72 o 2 8 1 2262.31 2143.91 72.14 o 4 8 1 37.75 56.22 14.12 o 6 8 1 420.63 433.29 37.60 o 8 8 1 43.85 121.03 80.31 o 10 8 1 205.12 244.01 83.94 o 12 8 1 539.96 382.05 97.60 o 14 8 1 127.41 233.97 119.36 o 16 8 1 7.41 15.06 64.14 o -13 9 1 6220.94 6487.88 266.88 o -11 9 1 557.41 477.70 321.54 o -9 9 1 2976.44 2754.66 155.61 o -7 9 1 435.94 291.70 201.62 o -5 9 1 5505.69 5745.53 247.08 o -3 9 1 360.33 307.30 110.80 o -1 9 1 5214.65 5234.80 123.71 o 1 9 1 322.51 338.90 131.45 o 3 9 1 2607.67 2551.09 164.53 o 5 9 1 684.25 520.09 326.00 o 7 9 1 4011.35 4473.61 199.67 o 9 9 1 1128.31 1170.97 188.24 o 11 9 1 2875.02 3010.66 179.87 o -32 0 2 113.29 130.51 70.27 o -30 0 2 3356.92 3340.01 174.29 o -28 0 2 165.93 83.94 76.97 o -26 0 2 13989.74 13793.72 812.48 o -24 0 2 220.10 247.14 71.75 o -22 0 2 40417.36 40818.78 375.16 o -20 0 2 13522.34 13937.19 221.19 o -18 0 2 12154.33 11379.85 167.75 o -16 0 2 379.97 581.16 158.68 o -14 0 2 47880.52 47582.15 1264.67 o -12 0 2 133.18 96.09 26.32 o -8 0 2 657.12 575.72 37.96 o -4 0 2 147.11 235.09 41.83 o 4 0 2 73447.73 75660.93 523.72 o 8 0 2 42855.94 43474.89 809.28 o 10 0 2 11221.25 10451.11 182.94 o 12 0 2 1104.43 589.32 51.13 o 14 0 2 73966.79 78692.01 611.26 o 16 0 2 31099.75 31094.89 314.01 o 18 0 2 19225.54 20027.36 285.48 o 20 0 2 16984.16 17442.07 439.22 o 22 0 2 1257.48 1243.74 211.10 o 24 0 2 12691.41 12956.79 431.41 o 26 0 2 7304.43 7625.94 252.93 o 28 0 2 3031.23 3403.03 193.81 o 30 0 2 381.09 310.66 189.07 o -31 1 2 300.14 210.35 115.86 o -29 1 2 5362.07 5199.85 153.54 o -27 1 2 3043.43 3085.38 152.43 o -25 1 2 3414.63 3385.23 89.32 o -23 1 2 5723.22 5572.47 93.02 o -21 1 2 12176.88 12125.47 222.03 o -19 1 2 13051.81 13014.36 139.65 o -17 1 2 13507.86 13119.93 130.28 o -15 1 2 15563.10 15646.67 187.50 o -13 1 2 14585.66 14585.11 121.86 o -11 1 2 8570.46 7902.38 76.90 o -9 1 2 1562.48 1423.75 29.27 o -7 1 2 6193.90 5429.17 49.14 o -5 1 2 32088.86 31941.85 202.19 o -3 1 2 52133.09 51071.14 343.84 o -1 1 2 1318.43 1255.35 34.28 o 1 1 2 1817.09 1494.57 33.66 o 3 1 2 4022.67 4116.23 52.15 o 5 1 2 12610.24 12131.64 85.80 o 7 1 2 1409.38 1497.26 35.74 o 9 1 2 52380.02 53751.69 351.45 o 11 1 2 589.70 636.18 39.04 o 13 1 2 60836.02 62480.33 354.94 o 15 1 2 163.71 201.09 42.54 o 17 1 2 16803.74 16936.37 173.22 o 19 1 2 684.22 727.04 63.03 o 21 1 2 18960.18 19340.78 222.05 o 23 1 2 2382.78 2280.52 92.75 o 25 1 2 8274.09 7726.46 502.61 o 27 1 2 685.71 599.45 157.45 o 29 1 2 6154.10 5712.31 184.54 o -30 2 2 1138.56 891.15 111.55 o -28 2 2 24.76 58.91 46.31 o -26 2 2 0.41 20.33 16.70 o -24 2 2 233.63 227.34 44.64 o -22 2 2 61.63 77.95 23.15 o -20 2 2 1.26 7.34 17.05 o -18 2 2 0.16 13.70 17.83 o -16 2 2 36.26 41.93 14.53 o -14 2 2 673.03 645.46 32.15 o -12 2 2 1387.55 1445.66 39.31 o -10 2 2 0.31 25.22 15.64 o -8 2 2 489.58 513.53 19.07 o -6 2 2 934.61 928.87 34.87 o -4 2 2 413.67 517.27 24.25 o -2 2 2 18818.53 19921.56 117.95 o 0 2 2 31644.70 34147.75 289.08 o 2 2 2 6657.37 7197.95 60.38 o 4 2 2 424.07 425.75 31.90 o 6 2 2 3079.26 3185.80 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