#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233238.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_2233238_Fobs loop_ _publ_author_name 'Derikvand, Zohreh' 'Stoeckli-Evans, Helen' 'Nemati, Andya' _publ_section_title ; 2,9-Dimethyl-1,10-phenanthrolin-1-ium (6-carboxy-4-hydroxypyridine-2-carboxylato-\k^3^O^2^,N,O^6^)(4-hydroxypyridine-2,6-dicarboxylato-\k^3^O^2^,N,O^6^)zincate(II) 2.35-hydrate: a proton-transfer compound ; _journal_coeditor_code LH5386 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m31 _journal_page_last m32 _journal_volume 68 _journal_year 2012 _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 94.160 _cell_angle_gamma 90.000 _cell_length_a 11.0687 _cell_length_b 9.7888 _cell_length_c 25.7756 _exptl_crystal_F_000 1398.00 _reflns_d_resolution_high 0.8088 _[local]_cod_data_source_file lh5386Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZN-CHEL IPDS1 -50DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 446.64 _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 2 0 0 6786.17 7070.78 199.41 o 3 0 0 13674.09 12738.86 201.65 o 4 0 0 131.70 222.37 79.59 o 5 0 0 1044.67 1020.61 84.29 o 6 0 0 13692.26 13976.79 172.46 o 7 0 0 11276.39 11482.83 319.91 o 8 0 0 2702.35 2789.65 100.67 o 9 0 0 172.24 132.72 108.43 o 10 0 0 909.07 976.50 103.85 o 11 0 0 180.25 271.75 89.26 o 12 0 0 433.62 497.66 107.62 o 13 0 0 458.07 461.21 148.18 o 1 1 0 11089.72 10577.08 176.16 o 2 1 0 12873.99 12699.88 169.67 o 3 1 0 322.20 298.71 56.34 o 4 1 0 3964.82 4089.32 85.31 o 5 1 0 2.38 7.45 56.95 o 6 1 0 2444.06 2560.57 64.44 o 7 1 0 360.44 444.77 61.05 o 8 1 0 300.02 353.39 59.75 o 9 1 0 0.28 -6.13 52.66 o 10 1 0 235.75 213.05 63.60 o 11 1 0 245.05 189.14 81.17 o 12 1 0 14.73 -9.80 74.33 o 13 1 0 187.69 224.05 89.51 o 0 2 0 1707.37 1290.93 135.10 o 1 2 0 27952.46 27497.39 763.67 o 2 2 0 2431.13 2234.27 91.59 o 3 2 0 1446.76 1365.55 59.76 o 4 2 0 579.83 758.47 58.80 o 5 2 0 76.16 132.12 56.56 o 6 2 0 242.73 227.35 48.19 o 7 2 0 6475.70 6829.68 84.00 o 8 2 0 1801.19 1782.45 65.76 o 9 2 0 1146.32 1115.73 55.62 o 10 2 0 2696.81 2768.23 80.56 o 11 2 0 1035.07 1135.86 84.34 o 12 2 0 496.95 429.40 72.03 o 13 2 0 569.69 552.80 81.72 o 1 3 0 1091.37 1042.05 80.64 o 2 3 0 59.20 40.65 51.40 o 3 3 0 0.29 -3.63 58.38 o 4 3 0 3413.80 3358.97 123.93 o 5 3 0 95.20 78.24 42.98 o 6 3 0 762.32 758.59 45.83 o 7 3 0 49.41 93.58 53.52 o 8 3 0 1714.18 1686.06 190.15 o 9 3 0 293.85 242.03 61.29 o 10 3 0 1.20 -22.46 58.36 o 11 3 0 205.29 189.02 65.68 o 12 3 0 808.67 588.23 156.96 o 13 3 0 26.93 -64.41 81.48 o 0 4 0 7027.20 6514.04 157.90 o 1 4 0 10.62 16.66 46.01 o 2 4 0 18.72 17.30 53.27 o 3 4 0 11985.03 11615.59 107.56 o 4 4 0 2812.52 2739.22 67.37 o 5 4 0 5.03 -8.19 46.85 o 6 4 0 1076.24 1108.79 60.09 o 7 4 0 2225.00 2257.71 65.78 o 8 4 0 95.97 138.17 50.65 o 9 4 0 511.21 523.99 55.64 o 10 4 0 1307.30 1392.81 80.36 o 11 4 0 210.69 176.75 69.55 o 12 4 0 142.17 81.38 66.65 o 1 5 0 1026.52 1019.84 60.28 o 2 5 0 60.98 68.11 49.80 o 3 5 0 2.11 15.79 52.20 o 4 5 0 252.84 260.79 52.97 o 5 5 0 399.30 428.98 72.78 o 6 5 0 1277.72 1253.95 57.17 o 7 5 0 152.79 193.61 63.61 o 8 5 0 85.71 60.61 57.60 o 9 5 0 322.15 314.71 65.26 o 10 5 0 7.94 3.65 68.30 o 11 5 0 1.95 -1.71 82.23 o 12 5 0 2.80 -36.62 93.87 o 0 6 0 430.28 363.28 71.42 o 1 6 0 7281.19 7532.91 100.84 o 2 6 0 381.42 409.95 66.94 o 3 6 0 1824.35 1974.49 76.08 o 4 6 0 1432.29 1342.47 71.90 o 5 6 0 746.51 643.99 62.40 o 6 6 0 1534.78 1647.83 72.14 o 7 6 0 115.59 60.27 58.53 o 8 6 0 443.41 338.75 64.95 o 9 6 0 76.52 51.10 73.65 o 10 6 0 256.55 234.37 76.43 o 11 6 0 111.38 -11.24 76.93 o 1 7 0 225.80 158.83 65.23 o 2 7 0 736.83 823.08 75.91 o 3 7 0 41.36 71.98 63.19 o 4 7 0 1308.09 1414.61 77.93 o 5 7 0 655.41 598.01 67.53 o 6 7 0 62.82 59.51 62.81 o 7 7 0 110.38 107.59 50.67 o 8 7 0 550.49 544.44 91.82 o 9 7 0 521.31 463.23 83.34 o 10 7 0 2.50 31.41 83.94 o 11 7 0 299.56 153.86 96.13 o 0 8 0 723.14 718.63 106.40 o 1 8 0 6.64 23.55 57.33 o 2 8 0 55.11 72.07 70.54 o 3 8 0 194.53 223.97 59.22 o 4 8 0 557.64 599.73 93.03 o 5 8 0 85.38 110.59 63.56 o 6 8 0 274.00 253.72 55.51 o 7 8 0 791.10 887.13 78.28 o 8 8 0 2.16 9.00 74.53 o 9 8 0 156.66 103.73 84.31 o 10 8 0 119.95 127.61 104.28 o 1 9 0 684.47 727.89 68.49 o 2 9 0 866.96 871.69 75.93 o 3 9 0 81.71 55.87 64.82 o 4 9 0 51.21 22.33 59.71 o 5 9 0 274.62 338.94 91.67 o 6 9 0 683.44 759.17 77.49 o 7 9 0 0.11 -26.16 92.18 o 8 9 0 604.44 480.84 79.77 o 9 9 0 333.99 203.13 97.80 o 0 10 0 398.90 373.55 130.69 o 1 10 0 197.40 171.23 81.21 o 2 10 0 7.57 -13.13 80.94 o 3 10 0 1125.22 1181.04 80.23 o 4 10 0 348.11 372.03 93.21 o 5 10 0 80.13 109.88 92.32 o 6 10 0 493.78 424.96 80.66 o 7 10 0 810.76 844.50 98.32 o 1 11 0 671.04 705.23 96.52 o 2 11 0 528.85 429.54 95.55 o 3 11 0 92.54 76.73 70.50 o 4 11 0 75.79 88.05 91.72 o 5 11 0 23.88 -13.79 116.31 o 0 12 0 10.59 -11.09 164.84 o 1 12 0 72.23 72.04 95.66 o -13 1 1 25.25 -12.48 90.00 o -12 1 1 671.18 671.33 71.56 o -11 1 1 323.63 340.31 69.36 o -10 1 1 266.58 283.25 63.36 o -9 1 1 1319.03 1432.25 69.13 o -8 1 1 4470.14 4479.52 77.88 o -7 1 1 1921.89 2036.48 73.75 o -6 1 1 607.14 528.79 52.68 o -5 1 1 2823.69 2726.29 73.76 o -4 1 1 7957.74 7098.54 129.07 o -3 1 1 15857.27 16422.52 151.15 o -2 1 1 6360.17 6069.40 126.45 o -1 1 1 31113.10 32496.35 330.85 o 0 1 1 21846.99 20456.47 394.84 o 1 1 1 6211.26 6063.98 169.50 o 2 1 1 16968.53 16223.51 189.84 o 3 1 1 6210.77 5935.79 108.73 o 4 1 1 2359.55 2530.93 81.08 o 5 1 1 3039.76 2842.71 70.94 o 6 1 1 5807.18 5394.25 81.40 o 7 1 1 1389.37 1323.22 65.26 o 8 1 1 3348.11 3401.56 73.57 o 9 1 1 3100.76 3120.23 71.73 o 10 1 1 45.46 44.00 53.77 o 11 1 1 917.58 916.11 76.07 o 12 1 1 2414.84 2524.44 83.77 o 13 1 1 787.93 744.22 131.35 o -13 2 1 0.22 10.70 92.82 o -12 2 1 85.09 26.76 75.20 o -11 2 1 619.42 579.73 65.41 o -10 2 1 911.16 903.62 57.87 o -9 2 1 49.33 44.83 53.17 o -8 2 1 192.98 242.96 58.76 o -7 2 1 121.62 75.73 54.79 o -6 2 1 1659.87 1605.11 66.74 o -5 2 1 888.87 885.12 61.84 o -4 2 1 2291.07 2379.17 59.44 o -3 2 1 4971.78 5266.78 86.01 o -2 2 1 6545.16 6601.16 172.67 o -1 2 1 90.73 97.65 79.20 o 0 2 1 1536.08 1364.15 108.16 o 1 2 1 3355.89 3429.79 116.76 o 2 2 1 0.14 1.78 49.61 o 3 2 1 943.63 1010.96 61.33 o 4 2 1 8.41 15.99 57.48 o 5 2 1 1185.05 1201.67 53.02 o 6 2 1 16.30 15.59 43.83 o 7 2 1 74.10 100.31 53.54 o 8 2 1 50.63 21.53 57.46 o 9 2 1 41.90 48.03 63.28 o 10 2 1 251.26 229.83 54.09 o 11 2 1 5.29 -30.10 80.19 o 12 2 1 65.54 -28.48 82.54 o 13 2 1 83.08 75.01 86.01 o -13 3 1 10.54 18.77 93.55 o -12 3 1 158.43 158.86 65.29 o -11 3 1 510.04 488.77 83.56 o -10 3 1 142.86 134.40 54.31 o -9 3 1 598.23 598.74 98.16 o -8 3 1 2531.27 2548.09 68.23 o -7 3 1 4009.35 3825.79 185.25 o -6 3 1 131.74 171.28 41.25 o -5 3 1 3988.15 3591.59 63.19 o -4 3 1 7969.56 7612.87 96.53 o -3 3 1 16.64 32.13 49.24 o -2 3 1 1842.72 1724.29 76.36 o -1 3 1 6753.23 6112.76 111.77 o 0 3 1 37.84 36.00 65.00 o 1 3 1 3429.30 3591.51 97.43 o 2 3 1 6249.49 5820.55 92.24 o 3 3 1 4000.23 3829.75 79.17 o 4 3 1 12380.54 13070.84 108.46 o 5 3 1 3753.72 3723.97 68.88 o 6 3 1 9828.27 9903.83 103.04 o 7 3 1 1775.65 1824.86 63.53 o 8 3 1 102.43 142.38 57.56 o 9 3 1 4831.05 4953.11 75.51 o 10 3 1 1552.75 1674.14 65.07 o 11 3 1 499.02 467.99 75.74 o 12 3 1 2109.98 1750.19 317.56 o 13 3 1 332.72 177.76 88.08 o -12 4 1 556.17 471.38 65.38 o -11 4 1 196.00 118.28 81.87 o -10 4 1 34.93 32.17 66.27 o -9 4 1 511.51 569.48 59.87 o -8 4 1 1817.62 1817.90 62.66 o -7 4 1 657.92 660.05 61.28 o -6 4 1 12.93 -5.33 71.41 o -5 4 1 1152.59 1154.76 59.64 o -4 4 1 2992.83 2763.00 69.39 o -3 4 1 7.82 9.97 44.75 o -2 4 1 27.60 26.96 58.05 o -1 4 1 1362.06 1392.13 75.90 o 0 4 1 1707.88 1727.87 71.87 o 1 4 1 63.41 60.69 58.23 o 2 4 1 23.07 47.39 65.31 o 3 4 1 256.90 219.02 49.80 o 4 4 1 3731.49 3777.22 77.81 o 5 4 1 1482.36 1548.07 62.14 o 6 4 1 9.16 3.01 57.95 o 7 4 1 850.35 921.09 55.12 o 8 4 1 235.18 237.92 54.00 o 9 4 1 12.77 0.76 57.84 o 10 4 1 282.23 281.24 73.88 o 11 4 1 183.45 154.61 65.40 o 12 4 1 177.15 149.73 70.96 o -12 5 1 398.84 262.17 96.03 o -11 5 1 615.60 585.49 68.21 o -10 5 1 45.32 36.40 73.32 o -9 5 1 1158.36 1190.22 85.28 o -8 5 1 30.61 32.93 62.51 o -7 5 1 1639.64 1692.23 77.31 o -6 5 1 724.47 698.34 62.02 o -5 5 1 820.51 755.99 58.56 o -4 5 1 1789.14 1750.32 59.90 o -3 5 1 143.12 117.72 48.87 o -2 5 1 939.44 777.25 66.40 o -1 5 1 2900.52 2726.47 70.80 o 0 5 1 2131.13 2015.71 70.00 o 1 5 1 7.45 14.24 54.69 o 2 5 1 2091.70 2125.52 75.30 o 3 5 1 3583.50 3360.22 110.91 o 4 5 1 142.32 191.53 57.31 o 5 5 1 3903.81 3962.44 84.30 o 6 5 1 1530.46 1619.47 71.52 o 7 5 1 244.68 293.04 54.99 o 8 5 1 407.96 361.41 64.72 o 9 5 1 183.20 208.14 64.76 o 10 5 1 280.14 293.71 81.79 o 11 5 1 3.13 24.59 82.41 o 12 5 1 158.39 152.36 81.17 o -11 6 1 1.77 26.51 83.61 o -10 6 1 175.91 130.64 69.69 o -9 6 1 889.76 862.41 78.25 o -8 6 1 646.96 666.98 66.64 o -7 6 1 692.45 669.15 60.99 o -6 6 1 3453.35 3594.49 80.77 o -5 6 1 8.75 6.92 57.76 o -4 6 1 1.10 -5.97 57.87 o -3 6 1 754.04 733.44 62.98 o -2 6 1 523.47 535.32 67.59 o -1 6 1 732.93 753.02 58.55 o 0 6 1 1525.74 1592.51 65.24 o 1 6 1 2210.24 2064.36 69.22 o 2 6 1 50.12 96.08 64.66 o 3 6 1 856.12 910.63 63.65 o 4 6 1 1694.80 1708.32 74.70 o 5 6 1 790.43 752.83 62.48 o 6 6 1 583.99 608.46 61.87 o 7 6 1 246.75 225.67 71.61 o 8 6 1 594.02 558.68 73.43 o 9 6 1 176.62 92.70 68.92 o 10 6 1 6.08 13.50 75.27 o 11 6 1 248.61 141.09 68.24 o -11 7 1 116.05 86.53 95.17 o -10 7 1 100.60 102.75 71.00 o -9 7 1 32.31 30.40 74.51 o -8 7 1 1347.45 1415.16 79.10 o -7 7 1 982.78 985.35 59.25 o -6 7 1 82.51 61.08 63.06 o -5 7 1 19.31 33.99 63.13 o -4 7 1 3985.31 4113.38 74.35 o -3 7 1 280.48 258.58 64.70 o -2 7 1 1755.33 1873.92 76.00 o -1 7 1 2556.40 2586.00 85.35 o 0 7 1 478.98 512.27 73.73 o 1 7 1 2218.70 2356.25 74.52 o 2 7 1 1631.05 1765.68 106.62 o 3 7 1 738.24 812.07 58.69 o 4 7 1 210.70 265.87 64.83 o 5 7 1 358.05 382.68 72.76 o 6 7 1 682.17 719.43 66.56 o 7 7 1 243.64 239.12 64.67 o 8 7 1 315.80 313.68 81.30 o 9 7 1 28.04 11.04 75.07 o 10 7 1 38.56 22.22 94.39 o 11 7 1 117.51 71.40 82.44 o -10 8 1 289.03 177.25 117.17 o -9 8 1 135.47 155.58 84.39 o -8 8 1 0.26 -12.84 74.45 o -7 8 1 833.82 965.94 77.66 o -6 8 1 218.13 230.59 59.15 o -5 8 1 511.85 544.71 66.86 o -4 8 1 330.28 334.78 49.22 o -3 8 1 573.10 629.38 58.01 o -2 8 1 38.90 3.58 63.72 o -1 8 1 637.66 625.49 62.55 o 0 8 1 521.15 525.54 66.01 o 1 8 1 1039.51 1060.86 77.74 o 2 8 1 818.15 915.63 76.34 o 3 8 1 77.68 54.89 54.21 o 4 8 1 291.58 312.82 66.04 o 5 8 1 387.79 478.33 72.85 o 6 8 1 36.16 -8.12 71.25 o 7 8 1 1024.98 1030.45 73.62 o 8 8 1 413.22 543.86 76.95 o 9 8 1 3.71 -2.70 83.41 o 10 8 1 134.90 83.16 95.99 o -9 9 1 174.11 179.72 116.96 o -8 9 1 1217.34 1087.82 98.96 o -7 9 1 99.22 148.03 92.51 o -6 9 1 65.61 80.39 81.71 o -5 9 1 584.26 603.88 83.90 o -4 9 1 20.04 34.51 73.88 o -3 9 1 3015.70 2989.02 87.38 o -2 9 1 1094.75 1136.51 71.07 o -1 9 1 496.21 536.16 66.61 o 0 9 1 12.47 5.81 63.27 o 1 9 1 215.08 181.35 64.53 o 2 9 1 508.28 585.65 68.23 o 3 9 1 1455.47 1474.17 60.07 o 4 9 1 71.10 69.59 69.00 o 5 9 1 368.27 359.82 75.71 o 6 9 1 1311.08 1391.84 82.19 o 7 9 1 188.75 201.72 82.97 o 8 9 1 191.42 184.69 84.09 o -7 10 1 38.17 16.85 114.75 o -6 10 1 541.57 488.82 79.42 o -5 10 1 433.97 452.86 85.06 o -4 10 1 597.73 393.04 71.69 o -3 10 1 1480.45 1579.73 90.11 o -2 10 1 564.47 651.20 84.22 o -1 10 1 0.21 -7.67 90.27 o 0 10 1 839.56 860.09 94.19 o 1 10 1 369.12 417.03 82.69 o 2 10 1 34.28 90.41 80.32 o 3 10 1 377.21 454.60 83.31 o 4 10 1 427.95 451.98 93.64 o 5 10 1 864.44 828.18 95.89 o 6 10 1 4.62 41.79 93.82 o 7 10 1 87.21 12.86 103.00 o -5 11 1 172.99 229.20 103.59 o -4 11 1 210.40 193.23 109.79 o -3 11 1 1.26 -36.89 83.96 o -2 11 1 444.58 323.79 85.74 o -1 11 1 508.14 512.37 86.63 o 0 11 1 1.03 38.21 92.24 o 1 11 1 490.78 519.84 86.74 o 2 11 1 258.78 226.32 77.45 o 3 11 1 90.20 124.43 76.22 o 4 11 1 8.16 -33.75 93.74 o 5 11 1 298.46 219.55 104.85 o -1 12 1 57.46 55.77 104.79 o 0 12 1 107.70 92.65 105.44 o 1 12 1 8.38 -18.06 165.77 o -13 0 2 1764.59 1719.66 134.81 o -12 0 2 2260.21 2082.11 126.73 o -11 0 2 332.66 379.03 126.18 o -10 0 2 915.55 985.16 77.50 o -9 0 2 2429.79 2434.85 87.76 o -8 0 2 1135.26 1231.97 126.14 o -7 0 2 1343.46 1537.03 92.49 o -6 0 2 554.45 427.57 63.90 o -5 0 2 13824.54 13768.56 228.51 o -4 0 2 1143.15 1059.02 87.34 o -3 0 2 588.66 637.59 100.20 o -2 0 2 43.53 46.99 109.14 o -1 0 2 8588.40 6825.95 1781.58 o 1 0 2 44.08 72.83 151.54 o 2 0 2 183.21 165.18 110.81 o 3 0 2 26.54 30.31 76.96 o 4 0 2 3879.94 3662.63 104.49 o 5 0 2 12702.55 11964.77 310.61 o 6 0 2 473.69 465.19 73.17 o 7 0 2 5744.29 5935.36 133.29 o 8 0 2 3371.72 3344.07 116.88 o 9 0 2 4182.37 4730.23 237.77 o 10 0 2 627.89 634.17 86.14 o 11 0 2 2384.02 2603.60 137.91 o 12 0 2 749.44 710.61 109.28 o 13 0 2 416.52 205.43 134.03 o -13 1 2 8.13 -1.08 96.05 o -12 1 2 34.55 47.04 74.39 o -11 1 2 509.53 470.91 74.01 o -10 1 2 192.00 252.27 53.96 o -9 1 2 439.40 482.47 59.74 o -8 1 2 48.04 48.89 57.75 o -7 1 2 74.10 101.20 64.60 o -6 1 2 5134.92 5455.69 73.08 o -5 1 2 113.19 82.90 57.45 o -4 1 2 1366.83 1431.75 64.74 o -3 1 2 3603.44 3778.61 90.60 o -2 1 2 17.49 20.22 67.97 o -1 1 2 184.25 312.67 89.64 o 0 1 2 5420.29 5001.44 205.20 o 1 1 2 15.17 33.40 92.07 o 2 1 2 3553.52 3381.90 105.89 o 3 1 2 100.43 86.23 66.45 o 4 1 2 3142.50 3183.80 73.30 o 5 1 2 774.88 856.25 62.73 o 6 1 2 1090.40 1103.07 59.66 o 7 1 2 1279.48 1322.81 61.36 o 8 1 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