#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:45:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181287 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236571.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_2236571_Fobs loop_ _publ_author_name 'Starosta, Wojciech' 'Leciejewicz, Janusz' _publ_section_title ; catena-Poly[[tetraaqua-\m-aqua-bis(\m~4~-pyrimidine-2-carboxylato)tetralithium] dichloride] ; _journal_coeditor_code QM2084 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1369 _journal_page_last m1370 _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 94.083 _cell_angle_gamma 90.000 _cell_length_a 22.0839 _cell_length_b 8.0773 _cell_length_c 10.8141 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.7091 _cod_data_source_file qm2084Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LPMC31 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.92 _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 2 0 0 630.51 518.60 6.01 o 4 0 0 2237.95 2483.12 60.30 o 6 0 0 14320.82 14128.50 484.44 o 8 0 0 18620.11 17817.43 477.66 o 10 0 0 57563.89 63435.27 3244.90 o 12 0 0 1995.61 2096.42 80.96 o 14 0 0 1275.70 1390.42 52.78 o 16 0 0 744.85 657.59 17.92 o 18 0 0 584.71 562.97 15.66 o 20 0 0 2318.50 2226.00 34.21 o 22 0 0 379.79 343.86 9.88 o 24 0 0 440.49 303.37 8.29 o 26 0 0 67.62 84.81 19.79 o 28 0 0 402.12 403.43 19.85 o 30 0 0 0.00 -14.47 22.59 o 1 1 0 6296.44 5721.64 68.99 o 3 1 0 1103.26 1133.96 16.65 o 5 1 0 5651.84 5405.48 28.59 o 7 1 0 4283.52 4519.77 69.42 o 9 1 0 5919.84 5900.33 33.34 o 11 1 0 9110.57 9460.69 162.59 o 13 1 0 1465.21 1034.25 34.16 o 15 1 0 3833.84 3883.90 34.07 o 17 1 0 3244.61 3122.14 33.65 o 19 1 0 1054.31 1080.93 24.55 o 21 1 0 126.30 156.49 5.21 o 23 1 0 1226.33 1266.59 30.75 o 25 1 0 213.44 171.19 6.00 o 27 1 0 201.49 200.67 6.68 o 29 1 0 120.11 134.13 6.77 o 0 2 0 38464.92 40768.65 255.65 o 2 2 0 7757.76 7312.82 88.33 o 4 2 0 18876.16 17686.71 491.93 o 6 2 0 13083.37 12770.12 43.00 o 8 2 0 4096.08 4667.54 132.43 o 10 2 0 4068.93 4005.65 30.02 o 12 2 0 0.60 7.52 10.15 o 14 2 0 2466.10 2420.56 27.45 o 16 2 0 394.60 355.74 9.51 o 18 2 0 372.59 360.41 12.50 o 20 2 0 78.53 103.91 6.08 o 22 2 0 249.02 198.98 5.52 o 24 2 0 4.52 20.32 18.18 o 26 2 0 0.12 11.60 20.63 o 28 2 0 1.52 -9.49 19.98 o 30 2 0 0.09 -12.96 22.08 o 1 3 0 7448.61 7081.50 43.14 o 3 3 0 12399.56 12009.92 142.12 o 5 3 0 246.26 184.83 26.74 o 7 3 0 4399.70 4125.40 44.46 o 9 3 0 860.84 821.10 16.98 o 11 3 0 312.19 291.59 9.20 o 13 3 0 330.60 291.46 9.47 o 15 3 0 140.84 142.53 4.24 o 17 3 0 67.33 53.60 12.65 o 19 3 0 14.06 -14.77 16.38 o 21 3 0 44.55 -3.61 16.40 o 23 3 0 11.99 -12.31 28.32 o 25 3 0 48.25 26.89 21.10 o 27 3 0 37.60 29.41 19.27 o 29 3 0 16.57 2.39 9.19 o 0 4 0 774.14 616.88 21.22 o 2 4 0 548.42 566.36 14.64 o 4 4 0 763.54 737.62 16.15 o 6 4 0 801.37 797.94 61.20 o 8 4 0 1975.58 1753.32 23.56 o 10 4 0 60.09 74.10 3.31 o 12 4 0 124.84 100.91 4.70 o 14 4 0 84.06 94.84 4.09 o 16 4 0 21.37 -0.62 21.62 o 18 4 0 6.58 12.26 6.66 o 20 4 0 74.18 67.51 15.54 o 22 4 0 39.78 16.57 18.48 o 24 4 0 18.99 18.84 10.11 o 26 4 0 7.85 14.21 20.44 o 28 4 0 39.72 6.24 22.77 o 1 5 0 287.07 310.29 8.68 o 3 5 0 217.80 183.13 4.98 o 5 5 0 4.28 -3.50 11.24 o 7 5 0 54.16 61.20 3.44 o 9 5 0 348.36 365.90 15.34 o 11 5 0 169.73 188.52 11.80 o 13 5 0 218.31 197.18 5.21 o 15 5 0 772.92 756.09 45.04 o 17 5 0 257.93 223.80 17.64 o 19 5 0 170.25 147.09 5.56 o 21 5 0 2.26 1.75 18.00 o 23 5 0 193.44 200.42 6.81 o 25 5 0 12.72 33.99 19.17 o 27 5 0 5.78 -16.17 22.23 o 0 6 0 397.24 308.18 14.71 o 2 6 0 16.81 18.28 6.47 o 4 6 0 780.48 752.77 27.82 o 6 6 0 1211.20 1277.04 24.28 o 8 6 0 74.52 52.17 4.02 o 10 6 0 51.11 45.56 9.40 o 12 6 0 19.36 23.68 16.27 o 14 6 0 138.94 183.85 5.89 o 16 6 0 34.12 37.47 17.42 o 18 6 0 47.38 44.56 7.35 o 20 6 0 47.06 37.51 7.79 o 22 6 0 47.58 34.20 8.35 o 24 6 0 32.69 23.60 12.96 o 26 6 0 3.29 -24.07 43.50 o 1 7 0 86.46 90.21 4.34 o 3 7 0 75.49 55.19 10.61 o 5 7 0 531.78 559.00 16.02 o 7 7 0 216.61 223.04 14.84 o 9 7 0 154.99 169.13 5.68 o 11 7 0 108.01 153.66 8.20 o 13 7 0 576.60 508.44 14.26 o 15 7 0 337.14 328.09 9.80 o 17 7 0 407.09 371.62 21.14 o 19 7 0 158.82 177.30 6.51 o 21 7 0 0.00 6.92 19.94 o 23 7 0 196.85 207.69 7.29 o 0 8 0 1195.79 1245.22 44.31 o 2 8 0 310.84 390.10 11.40 o 4 8 0 707.50 671.48 18.50 o 6 8 0 355.32 347.19 9.64 o 8 8 0 562.55 584.02 18.72 o 10 8 0 318.59 351.16 10.46 o 12 8 0 28.47 47.07 14.19 o 14 8 0 176.88 163.22 6.30 o 16 8 0 8.77 -0.37 19.64 o 18 8 0 51.83 50.29 8.61 o 20 8 0 25.00 28.98 23.32 o 22 8 0 3.19 -22.34 23.94 o 1 9 0 53.67 41.06 5.34 o 3 9 0 71.77 97.12 5.69 o 5 9 0 1.03 -0.73 27.41 o 7 9 0 6.53 17.83 19.74 o 9 9 0 116.16 94.57 6.43 o 11 9 0 0.67 -3.16 38.23 o 13 9 0 90.39 80.62 7.20 o 15 9 0 1.73 -9.70 45.54 o 17 9 0 37.36 14.25 22.40 o 19 9 0 20.45 10.01 41.89 o 0 10 0 26.38 -13.13 29.36 o 2 10 0 6.07 17.93 20.99 o 4 10 0 0.11 6.19 29.70 o 6 10 0 119.86 106.53 9.27 o 8 10 0 22.52 21.04 21.02 o 10 10 0 8.14 14.27 20.67 o 12 10 0 29.40 12.29 23.33 o 14 10 0 33.49 11.87 9.70 o 1 11 0 26.16 19.85 23.48 o 3 11 0 2.10 8.24 21.57 o 5 11 0 195.90 229.66 7.95 o 7 11 0 48.92 28.02 10.52 o -31 1 1 39.14 41.31 9.73 o -29 1 1 57.29 36.89 30.80 o -27 1 1 8.83 30.16 29.16 o -25 1 1 0.31 13.99 25.13 o -23 1 1 61.69 41.47 25.68 o -21 1 1 119.83 91.30 8.50 o -19 1 1 482.82 540.37 23.52 o -17 1 1 21.21 -1.20 17.76 o -15 1 1 59.16 98.31 4.99 o -13 1 1 1544.18 1366.97 31.32 o -11 1 1 120.54 182.86 7.85 o -9 1 1 217.38 206.03 9.63 o -7 1 1 3237.34 3321.78 33.09 o -5 1 1 148.75 82.29 3.24 o -3 1 1 9573.01 9461.00 37.51 o -1 1 1 128.80 119.20 6.31 o 1 1 1 1.50 -3.95 8.81 o 3 1 1 12.46 4.43 2.91 o 5 1 1 7538.71 7213.28 39.20 o 7 1 1 36.93 40.53 3.39 o 9 1 1 65.94 142.87 4.99 o 11 1 1 38.91 62.30 3.86 o 13 1 1 6444.58 6530.72 57.31 o 15 1 1 227.30 264.00 10.25 o 17 1 1 26.62 -13.04 18.69 o 19 1 1 11.11 3.06 19.21 o 21 1 1 656.21 712.08 29.68 o 23 1 1 551.86 552.14 23.29 o 27 1 1 21.11 -24.52 30.42 o 29 1 1 59.97 55.84 9.27 o -30 2 1 0.21 -1.39 33.03 o -28 2 1 5.06 26.29 29.87 o -26 2 1 39.51 12.46 27.90 o -24 2 1 726.77 741.19 29.45 o -22 2 1 19.47 13.14 23.97 o -20 2 1 89.86 80.07 8.04 o -18 2 1 98.50 116.68 6.25 o -16 2 1 892.57 850.37 28.84 o -14 2 1 1731.03 1584.51 32.85 o -12 2 1 21.07 0.53 16.70 o -10 2 1 2128.10 1924.99 32.69 o -8 2 1 308.78 321.54 14.66 o -6 2 1 7109.35 6520.84 46.65 o -4 2 1 38284.45 35381.77 95.73 o -2 2 1 29300.24 31027.09 83.54 o 0 2 1 45.08 28.46 3.55 o 2 2 1 8299.34 7258.38 42.32 o 4 2 1 34166.71 30962.96 90.89 o 6 2 1 7490.34 6924.01 48.31 o 8 2 1 5620.70 4406.01 42.91 o 10 2 1 2108.14 1647.58 30.77 o 12 2 1 340.94 308.66 12.28 o 14 2 1 1568.01 1570.30 32.90 o 16 2 1 257.38 249.42 8.92 o 18 2 1 1193.43 1173.41 36.20 o 20 2 1 4.48 38.02 26.12 o 22 2 1 5.31 -6.71 23.44 o 24 2 1 100.52 49.10 28.73 o 26 2 1 350.47 283.59 13.19 o 28 2 1 48.47 60.36 8.88 o 30 2 1 130.71 133.68 9.87 o -29 3 1 175.70 175.96 10.39 o -27 3 1 8.04 43.18 28.08 o -25 3 1 207.41 230.76 9.15 o -23 3 1 551.58 502.13 24.35 o -21 3 1 249.36 256.40 11.16 o -19 3 1 1024.03 1075.13 41.92 o -17 3 1 40.94 40.61 5.90 o -15 3 1 960.88 896.46 28.79 o -13 3 1 1629.55 1637.53 34.04 o -11 3 1 641.35 539.76 22.18 o -9 3 1 612.04 500.72 20.17 o -7 3 1 602.55 556.96 20.99 o -5 3 1 538.52 573.37 19.71 o -3 3 1 6115.20 5942.62 45.84 o -1 3 1 3112.88 2785.77 32.33 o 1 3 1 1955.30 1970.27 27.80 o 3 3 1 2029.21 1774.89 27.47 o 5 3 1 150.20 142.85 5.46 o 7 3 1 5188.88 4063.61 43.86 o 9 3 1 339.54 155.77 5.62 o 11 3 1 340.37 220.79 10.52 o 13 3 1 7129.49 6570.06 62.84 o 15 3 1 1134.76 1094.31 31.16 o 17 3 1 1632.29 1589.46 40.02 o 19 3 1 649.75 653.51 27.18 o 21 3 1 720.69 673.26 26.72 o 23 3 1 269.81 250.39 11.89 o 25 3 1 0.69 -6.83 26.33 o 27 3 1 231.61 231.50 9.61 o 29 3 1 23.46 -31.19 31.19 o -28 4 1 225.57 210.94 10.52 o -26 4 1 105.59 100.50 8.88 o -24 4 1 176.24 200.44 9.29 o -22 4 1 150.69 173.27 8.88 o -20 4 1 469.56 466.96 22.50 o -18 4 1 1162.56 1197.70 44.63 o -16 4 1 863.31 940.81 33.56 o -14 4 1 85.09 75.76 5.87 o -12 4 1 2909.99 2671.60 43.38 o -10 4 1 8656.27 7687.75 65.47 o -8 4 1 304.32 252.99 10.92 o -6 4 1 12837.83 12361.28 78.85 o -4 4 1 39.05 56.44 4.53 o -2 4 1 21686.00 19984.78 93.35 o 0 4 1 7509.82 6823.80 55.71 o 2 4 1 23.97 27.61 4.27 o 4 4 1 6818.66 5762.18 52.99 o 6 4 1 260.57 247.05 9.94 o 8 4 1 7438.92 6722.36 62.28 o 10 4 1 181.47 197.68 6.99 o 12 4 1 59.75 89.62 5.28 o 14 4 1 314.60 321.82 13.55 o 16 4 1 2.55 10.79 18.79 o 18 4 1 190.59 225.23 8.74 o 20 4 1 0.20 22.21 23.47 o 22 4 1 128.22 146.25 8.50 o 24 4 1 14.62 10.22 28.28 o 26 4 1 103.66 105.23 9.08 o 28 4 1 51.66 45.18 31.73 o -27 5 1 7.68 -31.85 31.85 o -25 5 1 59.01 73.52 9.07 o -23 5 1 73.25 78.21 8.87 o -21 5 1 56.59 13.15 29.68 o -19 5 1 151.17 122.77 7.92 o -17 5 1 93.23 97.92 8.51 o -15 5 1 731.44 795.61 31.78 o -13 5 1 7.97 15.42 19.17 o -11 5 1 7.26 -14.22 17.65 o -9 5 1 390.20 382.95 15.26 o -7 5 1 727.41 768.44 25.84 o -5 5 1 2073.67 2141.21 36.55 o -3 5 1 331.39 308.45 14.45 o -1 5 1 1301.61 1194.37 30.53 o 1 5 1 835.33 769.24 25.62 o 3 5 1 1691.26 1547.47 31.76 o 5 5 1 2224.79 2493.65 39.20 o 7 5 1 1015.73 985.27 29.09 o 9 5 1 156.94 162.68 6.39 o 11 5 1 484.62 428.85 17.74 o 13 5 1 1666.56 1534.67 39.40 o 15 5 1 528.41 547.93 23.12 o 17 5 1 428.08 492.39 20.56 o 19 5 1 272.28 256.44 10.06 o 21 5 1 251.48 232.97 9.01 o 23 5 1 50.94 69.34 8.55 o 25 5 1 2.78 46.99 26.08 o 27 5 1 0.21 -4.18 31.62 o -26 6 1 3.91 22.37 30.11 o -24 6 1 71.14 77.35 9.12 o -22 6 1 36.28 46.37 8.59 o -20 6 1 30.31 39.20 26.73 o -18 6 1 7.82 -4.22 25.79 o -16 6 1 612.14 610.07 25.71 o -14 6 1 74.04 66.68 8.04 o -12 6 1 155.05 141.71 7.84 o -10 6 1 368.35 329.85 13.29 o -8 6 1 334.94 332.39 15.06 o -6 6 1 4349.83 3975.00 55.12 o -4 6 1 204.17 155.58 6.57 o -2 6 1 77.23 67.49 5.19 o 0 6 1 1453.67 1424.58 33.88 o 2 6 1 98.72 99.28 5.26 o 4 6 1 1482.30 1461.00 35.27 o 6 6 1 1505.15 1502.00 36.26 o 8 6 1 231.86 241.93 9.94 o 10 6 1 249.31 234.33 10.94 o 12 6 1 2.74 -1.91 25.19 o 14 6 1 192.62 219.64 8.84 o 16 6 1 4.47 38.88 24.23 o 18 6 1 6.87 11.76 26.23 o 20 6 1 66.14 56.06 30.54 o 22 6 1 161.90 179.06 9.46 o 24 6 1 7.88 23.91 27.82 o 26 6 1 41.81 0.00 33.28 o -23 7 1 35.96 54.67 35.00 o -21 7 1 58.40 33.59 31.67 o -19 7 1 138.12 103.80 9.23 o -17 7 1 225.37 229.60 9.76 o -15 7 1 35.48 52.52 8.04 o -13 7 1 1.21 -26.81 26.81 o -11 7 1 93.45 89.16 8.49 o -9 7 1 557.87 663.48 25.80 o -7 7 1 451.87 525.27 21.64 o -5 7 1 327.20 394.83 16.49 o -3 7 1 181.99 183.71 7.03 o -1 7 1 16.61 28.62 21.40 o 1 7 1 201.29 222.39 8.54 o 3 7 1 13.22 18.33 20.37 o 5 7 1 201.52 224.95 9.93 o 7 7 1 71.68 87.20 7.71 o 9 7 1 14.13 -6.85 27.08 o 11 7 1 1.87 33.29 23.34 o 13 7 1 0.11 38.38 22.95 o 15 7 1 76.82 87.36 8.05 o 17 7 1 0.00 32.08 26.41 o 19 7 1 3.05 -29.13 29.13 o 21 7 1 0.34 -5.02 29.08 o 23 7 1 7.46 -9.66 32.28 o -22 8 1 13.61 43.82 30.95 o -20 8 1 105.10 74.40 9.83 o -18 8 1 21.75 16.09 29.28 o -16 8 1 7.39 35.00 27.69 o -14 8 1 49.50 32.29 29.13 o -12 8 1 233.48 272.08 11.33 o -10 8 1 95.34 60.86 8.36 o -8 8 1 119.67 111.77 8.22 o -6 8 1 4.21 33.38 24.18 o -4 8 1 24.93 43.67 24.30 o -2 8 1 163.57 195.75 10.50 o 0 8 1 21.75 30.20 26.39 o 2 8 1 898.87 1007.83 40.46 o 4 8 1 59.37 55.14 7.10 o 6 8 1 89.53 48.10 27.04 o 8 8 1 77.16 84.80 7.84 o 10 8 1 26.95 28.82 27.50 o 12 8 1 0.08 29.42 25.66 o 14 8 1 10.95 24.48 27.58 o 16 8 1 4.35 3.63 29.24 o 18 8 1 26.11 -17.50 32.88 o 20 8 1 0.46 -2.71 29.40 o -19 9 1 169.13 154.24 10.82 o -17 9 1 30.69 58.70 32.72 o -15 9 1 125.14 137.04 9.56 o -13 9 1 5.55 1.25 28.02 o -11 9 1 52.23 3.62 32.27 o -9 9 1 1417.79 1335.10 54.08 o -7 9 1 318.40 365.87 14.26 o -5 9 1 100.97 101.95 8.93 o -3 9 1 109.74 98.49 8.93 o -1 9 1 23.97 26.52 8.21 o 1 9 1 448.01 515.51 22.26 o 3 9 1 62.09 81.72 8.74 o 5 9 1 344.44 384.15 17.09 o 7 9 1 1.50 -12.44 27.71 o 9 9 1 182.54 186.46 9.55 o 11 9 1 0.00 6.07 27.97 o 13 9 1 355.94 396.52 15.18 o 15 9 1 23.37 35.85 27.73 o 17 9 1 2.13 6.08 9.05 o -14 10 1 19.09 -8.37 33.55 o -12 10 1 22.03 43.53 30.43 o -10 10 1 4.56 6.51 30.93 o -8 10 1 32.32 42.61 9.21 o -6 10 1 6.57 -13.34 27.53 o -4 10 1 58.81 41.12 30.87 o -2 10 1 26.07 20.95 28.50 o 0 10 1 103.55 105.66 9.26 o 2 10 1 155.45 145.89 9.46 o 4 10 1 15.39 42.39 29.64 o 6 10 1 9.64 35.32 27.23 o 8 10 1 10.65 48.84 31.73 o 10 10 1 26.06 11.86 31.56 o 12 10 1 0.82 27.37 30.67 o 14 10 1 65.91 40.60 35.98 o -7 11 1 43.45 41.35 33.99 o -5 11 1 80.98 52.18 35.48 o -3 11 1 0.35 25.75 29.30 o -1 11 1 13.34 16.49 32.84 o 1 11 1 33.49 38.28 9.08 o 3 11 1 0.36 -27.14 30.76 o 5 11 1 158.57 164.65 10.52 o 7 11 1 68.83 -37.37 37.37 o -30 0 2 140.41 145.18 10.00 o -28 0 2 344.72 351.55 13.25 o -26 0 2 247.16 243.47 9.42 o -24 0 2 368.95 406.68 17.38 o -22 0 2 35.03 45.07 30.80 o -20 0 2 696.38 608.81 23.91 o -18 0 2 313.73 321.95 13.09 o -16 0 2 3618.16 3272.61 47.69 o -14 0 2 981.43 1029.68 26.82 o -12 0 2 5681.06 6322.39 53.62 o -10 0 2 680.06 523.42 18.53 o -8 0 2 3863.73 4383.93 37.37 o -6 0 2 8312.23 9446.83 47.69 o -4 0 2 11.09 0.20 10.57 o -2 0 2 1653.93 1810.00 18.70 o 0 0 2 10315.23 10762.48 38.47 o 2 0 2 16728.45 18049.59 52.93 o 4 0 2 7737.27 8221.56 40.91 o 6 0 2 82.11 138.01 6.28 o 8 0 2 107.58 156.69 7.07 o 10 0 2 3929.50 3975.98 40.52 o 12 0 2 2077.86 2085.57 33.09 o 14 0 2 1170.69 1060.86 27.81 o 16 0 2 242.10 215.42 9.18 o 18 0 2 242.40 222.51 9.24 o 20 0 2 136.03 132.73 8.23 o 22 0 2 573.64 465.10 21.04 o 24 0 2 242.99 261.36 12.67 o 26 0 2 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