#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:00:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180939 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201923.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_2201923_Fobs loop_ _publ_author_name 'Usman, Anwar' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Zhu, Hai-Liang' 'Liu, Qiong-Xin' _publ_section_title ; Dichloro{2-[N-(2-hydroxyethylammonioethyl)iminomethyl]phenolate}zinc(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o215 _journal_page_last o217 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.129 _cell_angle_beta 95.179 _cell_angle_gamma 108.674 _cell_length_a 7.3217 _cell_length_b 8.6557 _cell_length_c 11.4876 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file cv6164Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'cv6164 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.35 _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' 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 1 0 0 660.54 716.65 13.56 o 2 0 0 10118.89 10103.59 139.32 o 3 0 0 111.08 94.75 2.33 o 4 0 0 239.59 260.73 4.34 o 5 0 0 601.38 597.70 8.96 o 6 0 0 449.70 457.56 7.23 o 7 0 0 251.91 241.06 6.41 o -8 1 0 27.75 29.97 2.09 o -7 1 0 154.40 159.98 3.20 o -6 1 0 27.78 31.75 1.58 o -5 1 0 619.52 617.85 18.63 o -4 1 0 482.16 468.54 10.11 o -3 1 0 241.38 256.02 5.84 o -2 1 0 2331.38 2359.26 49.29 o -1 1 0 4547.64 4491.21 94.12 o 0 1 0 352.41 333.93 5.74 o 1 1 0 2526.98 2664.69 49.41 o 2 1 0 240.61 298.22 6.03 o 3 1 0 5839.87 6122.45 91.68 o 4 1 0 115.04 110.32 2.15 o 5 1 0 49.52 51.14 1.41 o 6 1 0 256.62 258.23 4.57 o 7 1 0 72.66 72.84 2.06 o 8 1 0 7.95 13.45 1.62 o -8 2 0 231.34 220.14 6.27 o -7 2 0 45.11 43.85 2.13 o -6 2 0 1190.56 1182.83 17.03 o -5 2 0 188.12 190.95 3.25 o -4 2 0 67.24 70.58 2.21 o -3 2 0 122.93 154.53 3.82 o -2 2 0 1252.16 1232.06 26.02 o -1 2 0 2.49 4.98 0.30 o 0 2 0 8155.22 7444.01 86.52 o 1 2 0 1236.80 1230.65 21.56 o 2 2 0 2784.40 3017.72 41.90 o 3 2 0 99.46 103.16 4.48 o 4 2 0 131.99 144.55 2.73 o 5 2 0 26.00 25.73 1.06 o 6 2 0 162.06 151.86 3.16 o 7 2 0 37.39 38.45 2.25 o 8 2 0 247.77 254.37 7.06 o -9 3 0 173.83 183.16 5.84 o -8 3 0 12.55 10.57 1.38 o -7 3 0 321.92 336.31 8.52 o -6 3 0 757.17 717.60 16.17 o -5 3 0 22.99 25.98 1.42 o -4 3 0 229.74 204.45 5.13 o -3 3 0 154.62 121.13 3.27 o -1 3 0 3604.15 3584.82 59.80 o 0 3 0 3.22 5.31 0.37 o 1 3 0 3196.62 3140.67 87.44 o 2 3 0 149.61 150.47 2.11 o 3 3 0 271.98 284.75 4.63 o 4 3 0 87.87 85.25 1.97 o 5 3 0 17.01 18.82 1.40 o 6 3 0 231.55 215.43 4.20 o 7 3 0 80.54 80.64 3.35 o -9 4 0 57.88 62.30 3.08 o -8 4 0 346.64 343.01 8.99 o -7 4 0 0.35 0.43 0.83 o -6 4 0 179.48 178.07 5.05 o -5 4 0 428.18 404.56 9.62 o -4 4 0 22.69 23.80 0.97 o -3 4 0 4572.95 4591.05 95.86 o -2 4 0 1547.80 1513.35 32.18 o -1 4 0 2523.04 2459.69 46.67 o 0 4 0 3377.32 3305.32 41.34 o 1 4 0 165.44 157.71 4.29 o 2 4 0 2171.02 2257.68 35.15 o 3 4 0 130.13 132.03 2.66 o 4 4 0 510.45 510.89 8.08 o 5 4 0 251.73 247.33 4.60 o 6 4 0 90.90 88.48 3.51 o 7 4 0 34.75 32.29 2.33 o -9 5 0 44.68 43.30 2.64 o -8 5 0 186.72 188.64 5.88 o -7 5 0 288.76 271.80 7.37 o -6 5 0 7.62 9.14 0.81 o -5 5 0 478.86 475.30 11.36 o -4 5 0 279.44 269.12 6.86 o -3 5 0 2.78 2.72 0.67 o -2 5 0 1733.05 1722.69 36.75 o -1 5 0 476.35 444.66 10.29 o 0 5 0 2115.79 2112.64 47.81 o 1 5 0 1212.22 1202.62 17.27 o 2 5 0 65.31 64.84 1.69 o 3 5 0 448.07 463.39 8.38 o 4 5 0 65.80 73.50 2.66 o 5 5 0 45.31 46.30 1.71 o 6 5 0 118.13 119.12 4.26 o -9 6 0 174.17 180.12 6.23 o -8 6 0 34.99 35.84 2.48 o -7 6 0 167.30 174.68 5.60 o -6 6 0 22.44 22.20 1.77 o -5 6 0 1.43 0.79 0.83 o -4 6 0 75.73 71.61 2.80 o -3 6 0 433.68 435.00 10.41 o -2 6 0 0.41 0.32 0.55 o -1 6 0 698.94 698.24 15.77 o 0 6 0 168.23 176.26 3.27 o 1 6 0 91.37 93.35 2.14 o 2 6 0 51.92 50.48 1.87 o 3 6 0 49.13 50.11 1.66 o 4 6 0 11.31 10.29 0.93 o 5 6 0 49.66 52.68 2.72 o -8 7 0 25.06 26.58 2.29 o -7 7 0 148.97 146.80 5.09 o -6 7 0 70.07 66.20 3.08 o -5 7 0 39.93 41.09 2.29 o -4 7 0 569.23 573.60 13.64 o -3 7 0 293.53 287.77 7.61 o -2 7 0 1012.91 1029.62 22.95 o -1 7 0 466.42 454.87 11.00 o 0 7 0 127.48 124.13 2.67 o 1 7 0 72.48 73.99 2.09 o 2 7 0 40.71 40.00 1.51 o 3 7 0 211.75 194.79 5.84 o 4 7 0 86.36 87.42 3.47 o -8 8 0 86.65 84.93 4.06 o -7 8 0 36.34 39.23 2.60 o -6 8 0 61.14 66.91 3.23 o -5 8 0 161.56 161.27 5.32 o -4 8 0 122.61 119.59 4.26 o -3 8 0 548.36 558.62 13.52 o -2 8 0 143.23 150.78 4.89 o -1 8 0 1084.34 1109.94 24.92 o 0 8 0 245.12 226.61 6.51 o 1 8 0 486.84 480.04 7.92 o 2 8 0 55.29 58.23 2.13 o 3 8 0 18.50 23.09 1.46 o -7 9 0 64.49 63.68 3.43 o -6 9 0 0.11 -0.08 1.18 o -5 9 0 58.61 58.95 3.04 o -4 9 0 32.24 33.12 2.25 o -3 9 0 127.34 134.58 4.77 o -2 9 0 660.54 661.57 15.89 o -1 9 0 52.17 52.72 2.84 o 0 9 0 246.86 253.34 7.37 o 1 9 0 150.52 157.38 3.56 o 2 9 0 51.31 48.89 1.92 o -6 10 0 2.19 1.58 1.34 o -5 10 0 50.99 51.58 3.08 o -4 10 0 4.77 6.58 1.50 o -3 10 0 52.17 56.31 3.08 o -2 10 0 39.89 38.72 2.56 o -1 10 0 43.89 49.68 2.84 o 0 10 0 0.41 0.39 1.03 o 1 10 0 41.19 40.34 2.64 o -3 11 0 2.17 -0.79 1.18 o 3 -11 1 51.55 53.82 3.15 o -1 -10 1 61.42 64.67 3.27 o 0 -10 1 29.82 32.10 2.37 o 1 -10 1 47.05 51.06 2.92 o 2 -10 1 12.12 13.56 1.81 o 3 -10 1 0.12 -0.79 1.03 o 4 -10 1 39.89 43.06 2.72 o 5 -10 1 9.25 11.32 1.77 o 6 -10 1 0.96 2.21 1.34 o -2 -9 1 136.32 139.55 4.57 o -1 -9 1 56.95 62.26 2.04 o 0 -9 1 109.08 120.34 4.46 o 1 -9 1 245.58 259.69 7.49 o 2 -9 1 0.16 1.42 1.06 o 3 -9 1 200.18 202.52 6.23 o 4 -9 1 7.16 5.88 1.38 o 5 -9 1 79.24 69.95 3.31 o 6 -9 1 255.84 253.30 7.65 o 7 -9 1 76.05 80.83 3.90 o -3 -8 1 328.78 341.31 8.48 o -2 -8 1 7.35 10.91 2.21 o -1 -8 1 479.66 474.46 7.82 o 0 -8 1 59.01 65.92 2.07 o 1 -8 1 454.50 479.16 11.79 o 2 -8 1 247.47 263.16 7.29 o 3 -8 1 3.29 5.76 1.18 o 4 -8 1 346.28 349.75 9.27 o 5 -8 1 761.36 750.09 17.70 o 6 -8 1 6.01 7.22 1.46 o 7 -8 1 242.64 256.22 7.73 o 8 -8 1 4.34 8.87 1.66 o -4 -7 1 47.19 46.45 2.56 o -3 -7 1 407.98 400.32 6.86 o -2 -7 1 49.53 54.11 1.73 o -1 -7 1 493.77 495.39 7.92 o 0 -7 1 964.15 1002.07 12.37 o 1 -7 1 134.56 132.32 4.16 o 2 -7 1 428.17 426.52 10.45 o 3 -7 1 478.36 466.70 11.32 o 4 -7 1 166.01 160.25 4.97 o 5 -7 1 174.85 172.27 5.32 o 6 -7 1 74.26 81.27 3.43 o 7 -7 1 51.58 56.82 2.92 o 8 -7 1 369.56 384.96 10.57 o -5 -6 1 16.82 22.51 2.01 o -4 -6 1 6.34 7.06 1.34 o -3 -6 1 317.68 306.00 5.37 o -2 -6 1 331.11 337.30 5.67 o -1 -6 1 1055.84 1020.61 14.91 o 0 -6 1 30.49 33.83 1.38 o 1 -6 1 7.37 6.23 0.47 o 2 -6 1 197.54 204.86 3.92 o 3 -6 1 3.46 7.53 1.03 o 4 -6 1 6.72 6.39 1.06 o 5 -6 1 113.89 115.77 3.94 o 6 -6 1 1.02 1.70 0.95 o 7 -6 1 178.48 175.62 5.60 o 8 -6 1 31.53 29.71 1.59 o -6 -5 1 3.52 4.34 1.34 o -5 -5 1 198.48 185.84 5.44 o -4 -5 1 504.54 490.81 7.95 o -3 -5 1 233.34 232.81 4.21 o -2 -5 1 1174.36 1211.64 17.53 o -1 -5 1 0.08 1.54 0.63 o 0 -5 1 1261.21 1259.33 15.03 o 1 -5 1 2.17 3.45 0.98 o 2 -5 1 285.61 262.10 4.63 o 3 -5 1 761.98 766.87 13.07 o 4 -5 1 52.54 51.10 2.21 o 5 -5 1 261.19 275.82 7.14 o 6 -5 1 266.51 259.10 6.94 o 7 -5 1 3.07 1.58 1.03 o 8 -5 1 152.97 155.32 5.13 o 9 -5 1 46.63 45.35 2.72 o -7 -4 1 37.77 46.57 2.72 o -6 -4 1 110.30 103.19 3.82 o -5 -4 1 193.34 180.95 5.09 o -4 -4 1 224.41 251.22 6.98 o -3 -4 1 1386.69 1413.81 20.26 o -2 -4 1 1227.85 1223.69 15.63 o -1 -4 1 3706.83 3633.50 42.30 o 1 -4 1 2518.46 2467.55 28.84 o 2 -4 1 673.34 703.65 11.07 o 3 -4 1 403.16 424.93 7.00 o 4 -4 1 1029.20 1028.20 22.36 o 5 -4 1 307.30 309.97 7.65 o 6 -4 1 534.91 514.34 12.11 o 7 -4 1 660.91 632.71 14.83 o 8 -4 1 16.63 16.80 1.73 o 9 -4 1 259.46 252.40 7.45 o -7 -3 1 7.24 5.01 1.30 o -6 -3 1 94.59 104.81 3.67 o -5 -3 1 80.70 89.51 2.16 o -4 -3 1 6.44 6.76 0.65 o -3 -3 1 687.67 637.51 10.19 o -2 -3 1 1478.72 1485.97 17.57 o -1 -3 1 1865.94 1899.04 22.31 o 0 -3 1 2906.52 2930.01 34.15 o 1 -3 1 2073.72 2219.90 31.82 o 2 -3 1 789.31 749.70 16.64 o 3 -3 1 594.84 591.87 9.32 o 4 -3 1 208.49 214.70 5.36 o 5 -3 1 1095.52 1088.68 23.66 o 6 -3 1 215.72 219.08 5.88 o 7 -3 1 149.31 154.02 4.73 o 8 -3 1 115.34 120.74 4.22 o 9 -3 1 17.91 21.45 2.09 o -8 -2 1 35.35 32.37 2.29 o -7 -2 1 16.65 16.01 1.58 o -6 -2 1 76.19 78.14 3.67 o -5 -2 1 3.77 4.72 0.59 o -4 -2 1 416.26 427.91 7.06 o -3 -2 1 62.69 63.20 1.06 o -2 -2 1 2462.80 2468.47 28.82 o -1 -2 1 208.79 174.18 2.26 o 0 -2 1 1207.92 1109.39 13.07 o 1 -2 1 816.37 823.04 17.51 o 2 -2 1 625.38 634.67 9.80 o 3 -2 1 14.50 17.70 0.87 o 4 -2 1 11.97 14.47 2.60 o 5 -2 1 361.66 376.20 5.81 o 6 -2 1 161.20 172.47 4.85 o 7 -2 1 28.67 31.51 1.93 o 8 -2 1 151.18 152.60 4.93 o 9 -2 1 178.13 186.31 5.91 o -8 -1 1 100.60 102.72 3.79 o -7 -1 1 157.43 152.44 4.57 o -6 -1 1 0.88 2.01 0.56 o -5 -1 1 268.91 270.16 4.53 o -4 -1 1 525.24 533.09 6.60 o -3 -1 1 581.74 522.06 6.38 o -2 -1 1 4384.00 4429.38 51.47 o -1 -1 1 343.81 337.78 4.10 o 0 -1 1 5342.69 4861.62 105.20 o 1 -1 1 1528.91 1408.19 30.52 o 2 -1 1 22.28 35.75 0.60 o 3 -1 1 242.17 238.64 3.65 o 4 -1 1 5.98 6.57 0.47 o 5 -1 1 127.00 126.21 2.39 o 6 -1 1 537.71 525.84 8.09 o 7 -1 1 136.87 132.80 4.22 o 8 -1 1 372.61 389.62 9.98 o -8 0 1 28.96 36.20 2.25 o -7 0 1 126.16 134.04 2.94 o -6 0 1 639.21 643.54 9.78 o -5 0 1 156.59 154.21 3.57 o -4 0 1 2981.76 2888.90 33.72 o -3 0 1 1545.80 1585.45 23.86 o -2 0 1 8442.24 8106.14 121.18 o -1 0 1 5679.41 5906.93 127.95 o 1 0 1 1780.15 1740.82 24.39 o 2 0 1 4.99 9.54 0.37 o 3 0 1 1690.54 1805.89 32.21 o 4 0 1 3119.96 3205.69 44.52 o 5 0 1 101.22 104.47 2.15 o 6 0 1 1225.27 1219.11 17.72 o 7 0 1 145.03 155.99 3.53 o 8 0 1 144.60 135.48 4.61 o -7 1 1 77.42 73.66 1.94 o -6 1 1 223.34 220.37 3.88 o -5 1 1 1565.18 1612.77 22.81 o -4 1 1 112.15 130.79 3.39 o -3 1 1 2608.70 2639.18 55.12 o -2 1 1 51.51 65.97 1.70 o -1 1 1 35.35 31.82 0.91 o 1 1 1 365.40 408.79 5.88 o 2 1 1 4181.29 4178.64 57.67 o 3 1 1 382.87 432.26 6.46 o 4 1 1 32.20 32.43 1.02 o 5 1 1 139.47 140.82 2.76 o 6 1 1 260.33 256.91 4.60 o 7 1 1 263.43 279.11 5.09 o 8 1 1 217.72 222.67 6.58 o -8 2 1 32.91 30.44 1.93 o -7 2 1 38.44 38.43 1.36 o -6 2 1 241.03 250.91 5.40 o -5 2 1 63.08 70.15 2.37 o -4 2 1 994.22 979.70 21.02 o -3 2 1 115.76 128.31 3.23 o -2 2 1 12177.73 11538.88 239.50 o -1 2 1 236.49 237.06 5.36 o 0 2 1 3889.80 3854.72 71.21 o 1 2 1 75.93 83.26 1.50 o 2 2 1 27.05 25.47 0.75 o 3 2 1 94.17 90.29 1.82 o 4 2 1 200.21 197.60 3.50 o 5 2 1 1.18 2.29 0.54 o 6 2 1 279.97 308.52 5.43 o 7 2 1 14.37 16.75 1.32 o 8 2 1 92.03 103.74 3.94 o -8 3 1 14.19 15.65 1.58 o -7 3 1 247.86 247.86 6.62 o -6 3 1 2.33 2.48 0.75 o -5 3 1 1912.19 1816.54 38.60 o -4 3 1 0.60 7.45 0.79 o -3 3 1 3803.97 3887.21 81.15 o -2 3 1 1645.53 1522.34 32.21 o -1 3 1 101.61 74.52 2.17 o 0 3 1 3002.36 3062.12 56.70 o 1 3 1 169.21 178.66 4.38 o 2 3 1 529.78 533.47 7.96 o 3 3 1 292.69 303.86 4.94 o 4 3 1 1.22 2.36 1.08 o 5 3 1 58.35 63.94 1.81 o 6 3 1 121.26 130.54 3.01 o 7 3 1 44.24 46.82 1.80 o -8 4 1 73.55 79.06 3.23 o -7 4 1 98.41 101.18 3.55 o -6 4 1 571.48 560.94 13.05 o -5 4 1 139.58 144.36 2.97 o -4 4 1 4384.30 4601.34 96.17 o -3 4 1 3.95 8.44 0.95 o -2 4 1 7952.45 7778.79 161.63 o -1 4 1 986.19 980.80 21.17 o 0 4 1 681.85 617.79 9.05 o 1 4 1 2064.97 2020.40 28.39 o 2 4 1 13.37 18.12 0.82 o 3 4 1 990.07 994.04 14.55 o 4 4 1 341.19 351.28 8.91 o 5 4 1 47.04 45.15 1.62 o 6 4 1 413.92 416.01 10.74 o 7 4 1 7.89 10.73 1.66 o -9 5 1 272.31 283.86 5.83 o -8 5 1 99.06 99.61 2.76 o -7 5 1 149.68 151.10 4.89 o -6 5 1 325.41 326.25 8.44 o -5 5 1 177.08 182.29 5.20 o -4 5 1 429.78 433.34 10.29 o -2 5 1 1.87 6.70 0.91 o -1 5 1 2649.94 2380.71 50.31 o 0 5 1 38.08 39.29 1.68 o 1 5 1 1427.94 1366.72 19.56 o 2 5 1 621.52 607.92 9.29 o 3 5 1 37.49 38.68 1.37 o 4 5 1 453.94 430.60 7.15 o 5 5 1 119.57 119.04 2.90 o 6 5 1 9.79 9.74 1.58 o -9 6 1 0.46 0.75 1.22 o -8 6 1 75.60 76.57 3.55 o -7 6 1 39.65 37.93 2.33 o -6 6 1 108.61 104.61 3.79 o -5 6 1 247.97 259.42 7.02 o -4 6 1 247.04 221.68 6.03 o -3 6 1 315.14 327.95 8.20 o -2 6 1 436.09 445.09 10.61 o -1 6 1 131.65 140.10 4.18 o 0 6 1 527.44 514.46 7.96 o 1 6 1 113.70 118.58 2.53 o 2 6 1 42.06 41.82 1.52 o 3 6 1 86.83 87.16 2.98 o 4 6 1 45.91 46.26 1.70 o 5 6 1 4.56 4.62 0.92 o -8 7 1 172.83 167.38 5.76 o -7 7 1 1.92 2.84 1.14 o -6 7 1 13.17 15.85 1.70 o -5 7 1 42.39 40.81 2.25 o -4 7 1 51.52 66.80 2.92 o -2 7 1 0.42 0.83 0.87 o -1 7 1 869.02 880.14 19.87 o 0 7 1 67.07 68.10 2.80 o 1 7 1 143.69 141.71 4.18 o 2 7 1 66.01 70.25 2.44 o 3 7 1 13.89 17.18 1.14 o 4 7 1 27.47 26.44 1.45 o -8 8 1 1.27 1.73 1.26 o -7 8 1 99.40 107.57 4.34 o -6 8 1 89.78 79.06 3.47 o -5 8 1 624.56 620.56 15.02 o -4 8 1 626.30 608.18 14.67 o -3 8 1 28.52 30.36 2.09 o -2 8 1 851.74 828.48 19.08 o -1 8 1 53.53 50.27 2.64 o 0 8 1 255.43 244.51 6.94 o 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