#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/64/2206458.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_2206458_Fobs loop_ _publ_author_name 'Vald\'es-Mart\'inez, Jes\'us' 'Mu\~noz, Orneli' 'Toscano, Rub\'en A.' _publ_section_title ; \p--\p Stacking in bis(quinolinium) tetrachlorozincate dihydrate ; _journal_coeditor_code HK6028 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1590 _journal_page_last m1592 _journal_volume 61 _journal_year 2005 _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 101.352 _cell_angle_gamma 90.000 _cell_length_a 11.7991 _cell_length_b 10.0206 _cell_length_c 18.4230 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.6604 _[local]_cod_data_source_file hk6028Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bis(Quinolinium)tetrachloro-zinc(ii) dihydrate' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.68 _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 20359.51 21916.99 907.53 o 4 0 0 1252.76 1489.47 100.29 o 6 0 0 856.18 700.49 38.99 o 8 0 0 1412.35 1423.02 62.87 o 10 0 0 251.06 306.55 57.27 o 12 0 0 2222.62 2263.75 149.76 o 14 0 0 1740.68 1687.36 143.65 o 16 0 0 101.19 72.92 39.01 o 1 1 0 525.53 643.71 17.30 o 3 1 0 16936.45 17689.49 275.82 o 5 1 0 2401.87 2535.04 47.98 o 7 1 0 2787.76 2734.95 109.22 o 9 1 0 418.97 410.85 32.61 o 11 1 0 1646.29 1628.95 85.62 o 13 1 0 201.53 297.43 53.64 o 15 1 0 246.94 306.33 54.54 o 17 1 0 43.15 93.26 35.90 o 0 2 0 3884.83 4105.48 253.26 o 2 2 0 15852.72 16268.67 388.04 o 4 2 0 793.40 813.69 27.12 o 6 2 0 10411.44 10690.69 245.58 o 8 2 0 2143.26 2040.14 73.35 o 10 2 0 13.31 43.44 22.26 o 12 2 0 1.37 27.74 22.81 o 14 2 0 8.88 41.54 25.49 o 16 2 0 52.30 81.83 29.89 o 1 3 0 31393.10 35193.06 996.90 o 3 3 0 17588.82 18312.84 307.37 o 5 3 0 15766.37 16193.10 255.76 o 7 3 0 6409.88 6515.73 113.96 o 9 3 0 4652.26 4610.11 107.83 o 11 3 0 1414.26 1320.74 78.22 o 13 3 0 12.21 40.44 24.94 o 15 3 0 3.34 36.95 23.17 o 17 3 0 147.85 181.54 49.74 o 0 4 0 259.03 393.54 62.84 o 2 4 0 609.29 584.84 24.67 o 4 4 0 1375.43 1137.04 44.41 o 6 4 0 2666.50 2540.68 63.02 o 8 4 0 3662.33 3681.94 83.65 o 10 4 0 636.39 694.80 64.77 o 12 4 0 47.07 84.11 30.19 o 14 4 0 31.57 55.25 25.74 o 16 4 0 92.70 190.38 51.27 o 1 5 0 0.61 6.14 7.09 o 3 5 0 179.43 209.02 19.35 o 5 5 0 37.59 80.25 17.50 o 7 5 0 370.55 351.44 29.22 o 9 5 0 23.99 37.72 19.47 o 11 5 0 187.93 223.35 43.81 o 13 5 0 42.47 99.40 38.42 o 15 5 0 37.11 72.35 46.45 o 0 6 0 1540.96 1573.56 90.23 o 2 6 0 11793.13 12579.84 510.13 o 4 6 0 1644.60 1588.99 61.61 o 6 6 0 194.18 158.61 25.49 o 8 6 0 60.90 74.90 21.57 o 10 6 0 1003.75 1102.32 85.67 o 12 6 0 68.56 91.57 47.16 o 14 6 0 208.93 173.65 65.71 o 16 6 0 125.62 133.28 68.32 o 1 7 0 4600.85 4698.99 172.10 o 3 7 0 851.11 859.88 40.22 o 5 7 0 1922.95 1977.58 63.66 o 7 7 0 2454.13 2505.90 91.60 o 9 7 0 114.24 82.26 29.82 o 11 7 0 7.80 -5.36 29.67 o 13 7 0 228.33 189.39 99.08 o 15 7 0 18.59 99.37 59.59 o 0 8 0 0.22 2.23 18.09 o 2 8 0 224.89 272.27 35.38 o 4 8 0 861.00 772.55 49.49 o 6 8 0 69.01 93.54 26.18 o 8 8 0 58.37 62.34 24.09 o 10 8 0 25.92 69.15 34.26 o 12 8 0 22.02 40.72 44.08 o 14 8 0 9.14 20.84 64.23 o 1 9 0 2567.86 2595.77 134.50 o 3 9 0 42.82 51.77 21.90 o 5 9 0 548.52 564.29 46.57 o 7 9 0 1317.54 1447.44 87.31 o 9 9 0 48.92 35.12 28.95 o 11 9 0 12.82 5.92 47.79 o 13 9 0 86.46 106.36 67.79 o 0 10 0 792.39 689.31 83.93 o 2 10 0 388.54 453.35 50.18 o 4 10 0 662.13 627.55 50.91 o 6 10 0 59.36 40.38 24.97 o 8 10 0 1.79 2.86 23.55 o 10 10 0 355.00 389.53 92.15 o 12 10 0 229.58 230.90 84.70 o 1 11 0 16.39 37.76 28.15 o 3 11 0 97.87 133.58 36.89 o 5 11 0 90.19 38.75 32.77 o 7 11 0 12.67 36.61 38.45 o 9 11 0 19.85 44.93 35.58 o 11 11 0 6.45 28.67 51.28 o 0 12 0 141.41 155.59 54.82 o 2 12 0 34.26 41.82 31.05 o 4 12 0 272.48 291.23 62.80 o 6 12 0 3.03 17.23 27.40 o 8 12 0 2.75 11.57 56.12 o 10 12 0 48.26 28.06 85.71 o 1 13 0 8.75 27.45 26.02 o 3 13 0 61.47 86.34 41.03 o 5 13 0 103.30 111.30 42.57 o 7 13 0 304.76 261.67 68.32 o 0 14 0 100.44 124.73 61.16 o 2 14 0 10.99 -3.43 33.86 o 4 14 0 19.93 10.14 46.97 o 6 14 0 2.10 14.68 55.67 o 1 15 0 35.34 73.39 48.29 o -17 1 1 0.89 14.86 26.86 o -15 1 1 349.27 311.46 54.94 o -13 1 1 1283.17 1339.95 86.39 o -11 1 1 704.66 765.11 58.69 o -9 1 1 1977.86 1963.92 58.32 o -7 1 1 16636.42 17897.88 455.58 o -5 1 1 2888.91 2895.16 62.86 o -3 1 1 1081.33 1036.12 25.60 o -1 1 1 3896.59 4788.41 142.17 o 1 1 1 25561.03 26410.48 349.68 o 3 1 1 395.06 415.53 15.63 o 5 1 1 3924.66 3665.90 58.75 o 7 1 1 4105.50 3942.09 105.32 o 9 1 1 150.99 148.48 34.43 o 11 1 1 75.91 143.39 34.35 o 13 1 1 589.41 658.27 63.40 o 15 1 1 108.05 122.38 35.42 o 17 1 1 42.92 96.83 34.88 o -16 2 1 117.93 151.24 40.62 o -14 2 1 316.91 404.31 57.51 o -12 2 1 476.05 513.57 52.44 o -10 2 1 1180.56 1164.84 68.79 o -8 2 1 317.58 329.94 26.30 o -6 2 1 80.32 75.38 14.68 o -4 2 1 7700.74 7838.71 111.87 o -2 2 1 47548.96 49016.96 1154.00 o 0 2 1 21194.69 21422.90 678.04 o 2 2 1 7040.07 6999.39 165.04 o 4 2 1 4968.77 4737.33 77.66 o 6 2 1 4904.67 5133.81 121.59 o 8 2 1 689.11 694.67 32.80 o 10 2 1 1312.27 1222.33 71.70 o 12 2 1 1188.79 1180.46 78.76 o 14 2 1 238.42 323.99 56.35 o 16 2 1 120.96 160.12 38.58 o -17 3 1 1.35 100.57 41.67 o -15 3 1 0.14 27.48 23.95 o -13 3 1 5.88 45.13 24.56 o -11 3 1 1373.06 1353.88 78.25 o -9 3 1 14.81 22.32 15.80 o -7 3 1 1826.24 1707.27 52.13 o -5 3 1 1900.77 1935.32 53.79 o -3 3 1 4548.11 4411.34 90.82 o -1 3 1 30659.99 34757.89 1051.48 o 1 3 1 37497.48 39647.30 1103.10 o 3 3 1 28945.26 29440.98 662.64 o 5 3 1 240.02 272.56 19.40 o 7 3 1 2786.70 2670.61 63.51 o 9 3 1 686.05 658.45 53.13 o 11 3 1 85.14 90.93 30.37 o 13 3 1 0.66 60.00 30.75 o 15 3 1 78.88 95.04 31.64 o 17 3 1 54.78 155.00 42.23 o -16 4 1 107.39 161.74 54.17 o -14 4 1 82.76 115.90 33.02 o -12 4 1 53.89 77.95 28.48 o -10 4 1 269.76 294.51 36.12 o -8 4 1 30.00 40.42 15.88 o -6 4 1 1713.30 1519.06 48.76 o -4 4 1 18292.22 18320.66 342.33 o -2 4 1 3703.41 3734.96 139.33 o 0 4 1 760.69 742.16 26.17 o 2 4 1 1727.26 1676.88 47.48 o 4 4 1 11458.61 11601.04 185.78 o 6 4 1 100.57 124.54 20.23 o 8 4 1 2964.87 2994.03 75.48 o 10 4 1 3660.73 3327.99 164.93 o 12 4 1 69.11 76.69 29.77 o 14 4 1 0.88 30.76 23.04 o 16 4 1 20.24 45.31 31.40 o -15 5 1 12.16 -3.51 32.69 o -13 5 1 19.90 53.77 35.14 o -11 5 1 496.94 521.11 51.83 o -9 5 1 2859.89 2913.60 82.42 o -7 5 1 2790.78 2633.41 71.21 o -5 5 1 9929.92 9978.21 236.44 o -3 5 1 194.84 253.78 19.73 o -1 5 1 702.30 727.30 31.39 o 1 5 1 466.05 463.08 24.72 o 3 5 1 18801.52 19812.76 429.70 o 5 5 1 2455.41 2298.17 61.48 o 7 5 1 3566.95 3486.46 82.52 o 9 5 1 2917.20 2880.53 105.74 o 11 5 1 370.89 442.23 53.30 o 13 5 1 19.56 43.34 26.93 o 15 5 1 130.15 152.05 49.20 o -16 6 1 45.68 32.78 64.89 o -14 6 1 41.95 106.30 48.03 o -12 6 1 14.05 49.58 43.84 o -10 6 1 14.33 62.91 26.41 o -8 6 1 2237.60 2058.09 69.25 o -6 6 1 4558.86 4700.45 157.55 o -4 6 1 557.83 576.70 34.74 o -2 6 1 5517.84 6077.24 215.85 o 0 6 1 1437.58 1403.76 51.74 o 2 6 1 12447.24 13146.56 486.05 o 4 6 1 586.93 552.21 32.30 o 6 6 1 2863.57 2936.27 77.25 o 8 6 1 1040.10 931.05 48.24 o 10 6 1 3.92 34.80 23.34 o 12 6 1 44.31 77.84 37.40 o 14 6 1 49.37 82.41 37.77 o -15 7 1 56.03 91.32 102.15 o -13 7 1 99.46 88.09 53.97 o -11 7 1 293.88 376.51 59.47 o -9 7 1 1167.99 1118.54 71.96 o -7 7 1 17.62 28.63 19.65 o -5 7 1 1219.42 1127.53 56.83 o -3 7 1 182.55 206.79 24.02 o -1 7 1 1444.98 1405.88 47.86 o 1 7 1 4813.26 4672.86 188.14 o 3 7 1 1039.61 936.97 45.99 o 5 7 1 487.39 449.15 33.33 o 7 7 1 18.09 14.58 19.52 o 9 7 1 163.92 146.94 35.49 o 11 7 1 0.91 25.64 26.58 o 13 7 1 167.32 208.82 55.69 o 15 7 1 108.03 83.35 91.75 o -14 8 1 382.37 455.11 121.18 o -12 8 1 352.82 487.73 159.36 o -10 8 1 53.52 53.38 34.17 o -8 8 1 539.48 548.11 46.76 o -6 8 1 428.97 465.48 41.46 o -4 8 1 1194.48 972.07 66.76 o -2 8 1 3678.17 3588.73 148.65 o 0 8 1 5990.37 6015.01 178.68 o 2 8 1 968.74 892.79 43.56 o 4 8 1 12.95 -13.51 16.28 o 6 8 1 557.58 515.10 43.45 o 8 8 1 63.49 65.75 25.22 o 10 8 1 9.39 41.55 38.97 o 12 8 1 290.66 322.43 87.27 o 14 8 1 134.42 85.02 78.64 o -13 9 1 174.77 195.44 80.73 o -11 9 1 92.29 128.51 60.72 o -9 9 1 19.86 44.88 31.12 o -7 9 1 43.90 65.30 24.66 o -5 9 1 102.70 124.58 29.16 o -3 9 1 26.90 31.94 18.70 o -1 9 1 240.32 281.70 37.65 o 1 9 1 1906.51 1845.52 135.73 o 3 9 1 2656.39 2502.78 148.84 o 5 9 1 223.34 228.33 38.29 o 7 9 1 33.08 56.87 24.45 o 9 9 1 0.82 24.09 24.11 o 11 9 1 158.72 136.08 60.40 o 13 9 1 16.84 -1.96 53.19 o -12 10 1 1.28 -19.70 45.70 o -10 10 1 50.31 41.35 32.21 o -8 10 1 53.43 79.61 33.53 o -6 10 1 1444.11 1399.37 85.67 o -4 10 1 61.01 59.00 24.28 o -2 10 1 1.92 8.41 18.69 o 0 10 1 31.53 34.30 23.32 o 2 10 1 106.96 143.55 37.86 o 4 10 1 88.49 112.25 33.38 o 6 10 1 142.16 211.02 40.08 o 8 10 1 138.32 135.00 42.29 o 10 10 1 11.50 25.13 37.77 o 12 10 1 10.23 26.79 54.14 o -11 11 1 126.48 135.91 89.65 o -9 11 1 53.27 68.22 36.08 o -7 11 1 148.06 150.36 42.59 o -5 11 1 52.74 111.32 43.93 o -3 11 1 543.85 526.40 69.42 o -1 11 1 2.16 5.95 24.22 o 1 11 1 90.20 94.67 35.07 o 3 11 1 358.25 375.59 55.41 o 5 11 1 1127.92 1013.06 77.50 o 7 11 1 130.97 137.77 43.36 o 9 11 1 243.26 301.45 81.16 o 11 11 1 69.09 62.14 64.79 o -10 12 1 42.28 15.56 87.68 o -8 12 1 19.03 13.62 28.61 o -6 12 1 99.57 128.08 45.39 o -4 12 1 318.80 382.12 72.68 o -2 12 1 193.90 225.00 55.64 o 0 12 1 4.11 -0.59 20.13 o 2 12 1 66.52 113.41 36.54 o 4 12 1 11.71 43.69 29.32 o 6 12 1 7.90 11.22 26.25 o 8 12 1 149.59 176.67 69.19 o 10 12 1 80.00 150.59 111.14 o -9 13 1 0.03 -23.12 64.25 o -7 13 1 135.27 135.01 50.81 o -5 13 1 0.05 34.70 26.16 o -3 13 1 13.51 14.75 26.11 o -1 13 1 18.15 40.91 23.73 o 1 13 1 8.49 12.79 30.99 o 3 13 1 97.32 122.05 55.94 o 5 13 1 1.69 39.81 33.42 o 7 13 1 0.41 -6.08 31.94 o -6 14 1 63.44 76.62 60.69 o -4 14 1 50.23 64.60 37.94 o -2 14 1 21.71 49.36 35.82 o 0 14 1 75.59 47.07 29.70 o 2 14 1 77.32 54.54 38.12 o 4 14 1 2.36 10.37 37.53 o 6 14 1 3.12 21.49 37.74 o -1 15 1 50.78 86.74 45.08 o 1 15 1 9.99 53.34 59.08 o -16 0 2 50.04 60.19 40.33 o -14 0 2 1027.80 1145.66 115.71 o -12 0 2 1098.58 1248.91 109.48 o -10 0 2 1780.54 1507.93 175.47 o -8 0 2 7440.13 7319.63 220.05 o -6 0 2 10782.99 11330.29 238.09 o -4 0 2 19764.42 22202.73 660.03 o -2 0 2 8857.99 9592.64 97.62 o 0 0 2 2162.50 3166.58 120.22 o 2 0 2 8644.51 8777.28 719.86 o 4 0 2 13190.05 12893.68 203.82 o 6 0 2 24924.57 26024.21 531.20 o 8 0 2 248.20 198.02 51.53 o 10 0 2 448.25 458.31 66.09 o 12 0 2 1381.42 1527.32 129.32 o 14 0 2 1067.07 1053.90 115.86 o 16 0 2 86.97 122.17 50.07 o -17 1 2 10.36 21.41 24.18 o -15 1 2 21.32 42.04 25.14 o -13 1 2 952.08 997.60 73.68 o -11 1 2 2299.84 2387.31 100.68 o -9 1 2 2045.03 2099.04 61.98 o -7 1 2 102.39 110.97 18.30 o -5 1 2 2144.61 2244.39 47.70 o -3 1 2 56.74 51.17 8.95 o -1 1 2 13352.35 14106.75 362.90 o 1 1 2 19923.27 21003.27 333.95 o 3 1 2 59437.20 61007.33 648.36 o 5 1 2 681.35 605.75 21.73 o 7 1 2 82.38 85.82 12.94 o 9 1 2 23.06 14.74 19.80 o 11 1 2 1.78 29.32 20.32 o 13 1 2 112.66 129.91 33.47 o 15 1 2 156.66 211.45 46.17 o 17 1 2 114.59 246.90 53.07 o -16 2 2 112.28 155.86 39.32 o -14 2 2 63.09 126.11 35.20 o -12 2 2 445.67 497.07 48.82 o -10 2 2 508.15 515.30 40.16 o -8 2 2 4420.97 4450.42 103.48 o -6 2 2 4121.99 3925.24 70.66 o -4 2 2 4703.20 4757.90 65.10 o -2 2 2 1054.17 1049.33 22.75 o 0 2 2 155.35 156.84 11.41 o 2 2 2 29760.47 32002.88 600.62 o 4 2 2 54.70 75.30 11.56 o 6 2 2 7666.99 7877.84 179.82 o 8 2 2 1367.71 1299.38 51.67 o 10 2 2 363.88 405.34 43.10 o 12 2 2 517.86 624.64 58.71 o 14 2 2 14.04 34.54 24.35 o 16 2 2 6.93 15.20 24.20 o -17 3 2 82.75 218.04 63.22 o -15 3 2 146.97 167.59 37.86 o -13 3 2 127.87 181.67 39.61 o -11 3 2 674.91 686.47 56.43 o -9 3 2 983.03 924.54 47.14 o -7 3 2 1795.17 1758.79 53.33 o -5 3 2 16662.33 16684.18 293.07 o -3 3 2 23693.89 25141.58 732.83 o -1 3 2 9090.82 9363.89 496.56 o 1 3 2 15033.39 15547.30 444.39 o 3 3 2 4029.45 3933.55 62.02 o 5 3 2 1183.84 1023.31 35.54 o 7 3 2 1644.84 1642.88 49.46 o 9 3 2 5321.92 5130.35 141.68 o 11 3 2 1724.92 1696.07 91.06 o 13 3 2 9.22 35.72 22.56 o 15 3 2 54.75 86.56 31.61 o -16 4 2 40.34 84.44 40.76 o -14 4 2 3.79 35.40 27.01 o -12 4 2 51.49 98.31 32.65 o -10 4 2 539.53 516.59 42.04 o -8 4 2 57.24 43.57 16.72 o -6 4 2 7333.98 7608.31 171.36 o -4 4 2 31026.34 33204.30 818.19 o -2 4 2 4589.97 4987.29 199.00 o 0 4 2 140.01 119.41 12.71 o 2 4 2 662.68 604.38 26.21 o 4 4 2 78.76 88.47 15.67 o 6 4 2 558.62 513.41 29.66 o 8 4 2 3102.93 2896.33 160.47 o 10 4 2 2212.91 2311.34 102.67 o 12 4 2 138.87 148.51 34.95 o 14 4 2 25.21 46.00 24.09 o 16 4 2 15.20 82.20 30.02 o -15 5 2 38.29 47.61 36.39 o -13 5 2 53.46 71.32 38.44 o -11 5 2 1093.03 1071.18 71.01 o -9 5 2 81.15 73.07 21.39 o -7 5 2 422.73 445.72 31.06 o -5 5 2 593.59 573.30 30.38 o -3 5 2 1736.99 1807.39 75.55 o -1 5 2 92.67 88.68 13.52 o 1 5 2 4176.56 4265.07 142.17 o 3 5 2 5995.81 6024.42 208.28 o 5 5 2 28.25 38.73 13.78 o 7 5 2 537.55 512.00 34.08 o 9 5 2 19.75 11.12 21.26 o 11 5 2 0.69 41.08 25.67 o 13 5 2 16.72 34.14 28.65 o 15 5 2 9.09 27.03 31.48 o -16 6 2 101.52 118.63 60.48 o -14 6 2 35.81 49.09 40.65 o -12 6 2 388.47 421.54 72.85 o -10 6 2 821.49 810.57 62.23 o -8 6 2 932.51 820.73 51.13 o -6 6 2 177.99 185.67 24.56 o -4 6 2 5885.99 6168.07 197.29 o -2 6 2 1746.00 1675.13 63.16 o 0 6 2 2576.67 2504.11 78.97 o 2 6 2 3378.09 3277.77 133.56 o 4 6 2 2749.08 2686.97 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