#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211656.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_2211656_Fobs loop_ _publ_author_name 'Cheng, Ya-Qian' 'Lv, Lu-Ping' 'Xie, Jian-Wu' 'Wang, Hai-Bin' 'Jin, Zhi-Min' _publ_section_title ; Ammonium trichloro(hexamethylenetetramine)zincate(II) sesquihydrate ; _journal_coeditor_code WM2072 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3591 _journal_page_last m3593 _journal_volume 62 _journal_year 2006 _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 94.842 _cell_angle_gamma 90.000 _cell_length_a 8.7692 _cell_length_b 9.6209 _cell_length_c 17.1365 _exptl_crystal_F_000 732.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file wm2072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yq4m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.62 _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 1 0 0 1876.85 2738.07 66.36 o 2 0 0 43105.01 38343.07 948.93 o 3 0 0 15348.58 15602.86 363.61 o 4 0 0 4598.97 5459.38 133.02 o 5 0 0 344.77 277.33 13.68 o 6 0 0 4168.06 4554.65 125.39 o 7 0 0 28.39 49.88 13.88 o 8 0 0 782.70 787.38 48.43 o 9 0 0 77.00 120.47 22.92 o 10 0 0 637.09 671.00 48.66 o 11 0 0 1143.54 1130.72 70.87 o 1 1 0 47.26 41.88 2.68 o 2 1 0 2203.51 2457.69 51.18 o 3 1 0 98.74 106.47 5.14 o 4 1 0 1595.34 1798.05 31.33 o 5 1 0 129.82 145.55 9.97 o 6 1 0 41.10 37.20 6.35 o 7 1 0 10.49 9.51 5.33 o 8 1 0 68.71 87.83 13.64 o 9 1 0 191.25 205.42 25.92 o 10 1 0 0.24 10.47 8.60 o 11 1 0 29.91 40.51 13.57 o 0 2 0 23743.83 22555.26 523.20 o 1 2 0 4757.17 5205.25 78.42 o 2 2 0 43.95 78.25 4.21 o 3 2 0 3649.40 3619.86 65.01 o 4 2 0 13573.90 13923.19 235.35 o 5 2 0 123.96 135.99 14.26 o 6 2 0 5788.51 5824.84 106.04 o 7 2 0 1839.70 1887.93 48.22 o 8 2 0 22.73 12.53 10.93 o 9 2 0 416.50 413.21 56.38 o 10 2 0 148.31 171.89 21.46 o 11 2 0 2.88 28.22 16.94 o 1 3 0 201.98 181.10 3.95 o 2 3 0 4933.56 5070.50 78.08 o 3 3 0 3124.36 3223.94 59.05 o 4 3 0 2963.20 2910.50 55.23 o 5 3 0 4358.65 4535.65 83.89 o 6 3 0 550.88 579.07 29.87 o 7 3 0 557.34 547.83 19.05 o 8 3 0 1636.56 1584.86 44.58 o 9 3 0 96.38 127.03 16.47 o 10 3 0 29.00 39.87 12.25 o 0 4 0 40.84 41.25 4.49 o 1 4 0 3287.49 3536.22 63.52 o 2 4 0 83.29 77.87 3.95 o 3 4 0 1575.66 1564.47 27.77 o 4 4 0 567.30 558.82 15.99 o 5 4 0 467.29 453.04 20.83 o 6 4 0 54.79 58.27 7.17 o 7 4 0 69.47 97.37 10.16 o 8 4 0 196.71 194.84 16.61 o 9 4 0 4.85 8.29 15.21 o 10 4 0 95.75 54.95 20.95 o 1 5 0 21189.80 20806.18 349.25 o 2 5 0 7547.08 7646.86 117.29 o 3 5 0 1485.53 1514.76 32.04 o 4 5 0 5585.18 5989.28 211.35 o 5 5 0 655.11 618.13 23.18 o 6 5 0 34.37 48.59 8.97 o 7 5 0 59.18 62.60 10.26 o 8 5 0 410.97 406.20 28.51 o 9 5 0 617.44 646.33 29.31 o 10 5 0 544.27 558.46 51.41 o 0 6 0 161.47 158.05 16.41 o 1 6 0 4.08 1.38 3.29 o 2 6 0 196.81 220.61 12.70 o 3 6 0 46.54 50.70 7.61 o 4 6 0 5.23 10.70 5.83 o 5 6 0 4.09 9.83 5.49 o 6 6 0 129.91 144.63 14.25 o 7 6 0 11.27 17.76 8.01 o 8 6 0 70.13 115.54 14.04 o 9 6 0 1.58 14.02 11.00 o 1 7 0 68.54 67.24 7.51 o 2 7 0 2141.90 2084.87 51.98 o 3 7 0 375.25 380.71 17.73 o 4 7 0 533.30 483.28 20.79 o 5 7 0 1564.49 1465.62 43.18 o 6 7 0 717.42 638.89 26.66 o 7 7 0 215.54 239.74 18.79 o 8 7 0 918.72 893.80 35.12 o 9 7 0 153.81 197.12 21.57 o 0 8 0 1123.64 1110.00 42.00 o 1 8 0 316.64 302.36 14.59 o 2 8 0 121.72 176.11 47.50 o 3 8 0 373.35 391.35 30.07 o 4 8 0 1093.88 1031.89 67.94 o 5 8 0 142.87 125.77 17.91 o 6 8 0 356.72 322.23 29.60 o 7 8 0 120.07 130.75 15.47 o 8 8 0 23.82 25.85 10.38 o 1 9 0 143.00 138.85 13.69 o 2 9 0 408.22 436.25 22.13 o 3 9 0 19.81 20.22 10.07 o 4 9 0 294.01 272.87 24.63 o 5 9 0 244.30 264.67 38.78 o 6 9 0 56.16 88.37 15.89 o 7 9 0 93.26 114.50 32.01 o 0 10 0 2944.31 3064.87 94.97 o 1 10 0 555.27 498.44 24.36 o 2 10 0 555.06 558.01 32.36 o 3 10 0 1567.21 1468.57 47.25 o 4 10 0 53.68 41.24 12.13 o 5 10 0 104.34 100.25 18.90 o 6 10 0 13.17 17.32 13.12 o 1 11 0 260.69 238.74 19.31 o 2 11 0 102.70 112.31 14.58 o 3 11 0 48.48 55.40 15.23 o 4 11 0 11.87 16.23 12.28 o 0 12 0 101.80 81.40 22.29 o 1 12 0 185.81 186.32 22.71 o 2 12 0 24.18 30.56 10.63 o -11 1 1 78.13 99.84 18.26 o -10 1 1 944.74 925.93 52.45 o -9 1 1 511.62 451.10 27.99 o -8 1 1 7.89 6.97 6.89 o -7 1 1 159.63 158.34 14.02 o -6 1 1 495.21 544.55 25.55 o -5 1 1 48.74 30.88 3.81 o -4 1 1 861.21 948.10 20.24 o -3 1 1 59.47 79.52 4.49 o -2 1 1 34292.73 34233.99 656.30 o -1 1 1 42.78 12.09 1.19 o 0 1 1 12456.23 11795.69 175.83 o 1 1 1 6308.16 6206.69 104.29 o 2 1 1 5278.68 5363.17 91.43 o 3 1 1 7893.09 8486.19 143.83 o 4 1 1 21677.80 22471.77 305.16 o 5 1 1 373.94 335.58 11.34 o 6 1 1 23.54 23.28 6.00 o 7 1 1 812.86 797.25 26.55 o 8 1 1 1644.75 1595.60 54.80 o 9 1 1 376.81 399.02 26.50 o 10 1 1 47.70 65.07 13.55 o 11 1 1 269.15 292.23 27.19 o -11 2 1 107.34 130.69 26.73 o -10 2 1 53.96 75.43 14.04 o -9 2 1 30.82 25.95 9.52 o -8 2 1 447.47 389.27 23.35 o -7 2 1 666.58 674.21 64.84 o -6 2 1 199.94 191.51 13.42 o -5 2 1 2013.02 2044.95 42.11 o -4 2 1 588.27 640.25 13.67 o -3 2 1 2006.63 2062.56 34.33 o -2 2 1 28.90 46.77 2.69 o -1 2 1 487.62 488.71 9.32 o 0 2 1 10629.40 10961.42 162.94 o 1 2 1 716.21 852.26 15.21 o 2 2 1 4.25 10.39 2.27 o 3 2 1 5261.74 5361.23 93.67 o 4 2 1 3305.20 3342.55 62.01 o 5 2 1 948.12 942.66 23.33 o 6 2 1 3541.03 3512.53 83.32 o 7 2 1 70.40 72.31 9.16 o 8 2 1 307.89 289.76 21.47 o 9 2 1 216.55 184.55 19.23 o 10 2 1 77.52 80.88 20.60 o -10 3 1 77.75 82.15 21.11 o -9 3 1 499.40 567.10 30.22 o -8 3 1 829.07 827.46 29.51 o -7 3 1 1.90 0.00 4.66 o -6 3 1 2843.34 2924.65 58.86 o -5 3 1 1661.74 1605.15 35.19 o -4 3 1 510.11 496.23 14.57 o -3 3 1 1695.13 1725.09 34.36 o -2 3 1 48.31 77.57 4.43 o -1 3 1 3908.21 4060.95 71.19 o 0 3 1 804.75 1004.35 17.40 o 1 3 1 549.58 568.33 9.67 o 2 3 1 12516.81 12875.45 192.54 o 3 3 1 304.59 286.44 9.50 o 4 3 1 5457.64 5463.95 97.39 o 5 3 1 8268.09 8517.00 149.30 o 6 3 1 32.97 30.80 5.97 o 7 3 1 1403.03 1445.12 43.24 o 8 3 1 1775.45 1584.46 39.31 o 9 3 1 12.32 25.38 10.07 o 10 3 1 41.19 65.99 13.99 o -10 4 1 17.65 21.19 17.41 o -9 4 1 192.36 216.97 31.96 o -8 4 1 170.07 177.10 15.67 o -7 4 1 518.94 534.13 18.99 o -6 4 1 99.80 102.16 8.49 o -5 4 1 583.26 592.99 17.92 o -4 4 1 1720.11 1706.98 35.86 o -3 4 1 6915.90 7093.46 109.36 o -2 4 1 911.39 950.94 19.27 o -1 4 1 18084.78 18836.61 315.58 o 0 4 1 9104.00 9479.24 142.77 o 1 4 1 337.89 343.60 8.23 o 2 4 1 4375.36 4332.96 68.10 o 3 4 1 8436.75 8542.32 130.56 o 4 4 1 499.39 485.86 14.64 o 5 4 1 2772.25 2586.24 87.67 o 6 4 1 3178.82 3019.90 60.98 o 7 4 1 11.70 16.62 5.41 o 8 4 1 327.97 338.05 41.24 o 9 4 1 41.80 17.77 15.84 o 10 4 1 451.82 443.85 45.71 o -10 5 1 85.42 107.97 27.36 o -9 5 1 1.88 22.86 9.81 o -8 5 1 24.45 37.21 9.41 o -7 5 1 247.33 247.19 17.30 o -6 5 1 5.37 0.61 5.50 o -5 5 1 192.10 189.83 13.50 o -4 5 1 352.90 340.05 16.36 o -3 5 1 63.88 67.52 5.95 o -2 5 1 1365.01 1309.23 28.27 o -1 5 1 2592.26 2731.68 51.53 o 0 5 1 1973.70 2055.11 34.47 o 1 5 1 709.30 746.62 15.18 o 2 5 1 10.53 18.92 2.06 o 3 5 1 144.67 159.84 7.81 o 4 5 1 45.41 53.69 7.96 o 5 5 1 220.74 227.55 14.56 o 6 5 1 55.77 54.08 9.04 o 7 5 1 6.63 8.43 7.01 o 8 5 1 201.21 192.59 19.26 o 9 5 1 81.50 115.37 18.35 o 10 5 1 38.81 28.50 17.85 o -9 6 1 469.46 529.16 62.74 o -8 6 1 421.10 437.17 44.81 o -7 6 1 39.18 31.47 8.75 o -6 6 1 24.48 23.39 7.42 o -5 6 1 72.26 66.54 9.61 o -4 6 1 3161.29 2956.00 70.01 o -3 6 1 4919.89 4835.60 104.17 o -2 6 1 493.64 469.15 14.60 o -1 6 1 7165.12 7417.30 130.15 o 0 6 1 12198.03 12419.77 191.56 o 1 6 1 368.84 377.84 11.04 o 2 6 1 7161.69 7253.98 127.92 o 3 6 1 2108.48 2106.01 51.88 o 4 6 1 209.92 247.69 19.07 o 5 6 1 154.49 175.16 13.91 o 6 6 1 1416.80 1308.59 40.46 o 7 6 1 488.16 505.51 24.18 o 8 6 1 2.69 15.33 9.38 o 9 6 1 426.42 461.82 36.27 o -9 7 1 56.96 68.50 14.12 o -8 7 1 18.80 38.32 10.55 o -7 7 1 4.41 12.40 7.89 o -6 7 1 68.50 70.44 11.08 o -5 7 1 23.84 17.48 6.69 o -4 7 1 40.74 47.34 8.53 o -3 7 1 115.05 107.39 13.04 o -2 7 1 75.78 76.35 10.64 o -1 7 1 49.73 48.23 7.36 o 0 7 1 6.46 6.83 4.01 o 1 7 1 95.98 83.93 8.15 o 2 7 1 970.11 948.07 29.27 o 3 7 1 265.81 266.44 14.56 o 4 7 1 90.80 113.21 13.68 o 5 7 1 66.96 82.67 15.81 o 6 7 1 15.32 8.69 6.87 o 7 7 1 35.01 50.97 10.08 o 8 7 1 151.44 181.18 40.00 o 9 7 1 13.53 28.22 10.52 o -8 8 1 326.48 363.89 24.70 o -7 8 1 719.71 707.57 30.60 o -6 8 1 303.31 303.11 29.47 o -5 8 1 866.57 777.85 38.66 o -4 8 1 2892.19 2735.49 87.61 o -3 8 1 2.35 0.00 6.57 o -2 8 1 206.10 213.59 19.17 o -1 8 1 310.52 301.14 29.00 o 0 8 1 2469.97 2405.09 52.36 o 1 8 1 3571.60 3490.10 132.20 o 2 8 1 266.51 271.98 23.15 o 3 8 1 2620.99 2481.31 171.28 o 4 8 1 1878.38 1845.70 111.18 o 5 8 1 19.63 37.98 20.87 o 6 8 1 2047.95 2052.53 76.18 o 7 8 1 517.62 489.94 26.47 o 8 8 1 305.95 307.09 22.87 o -7 9 1 15.30 23.70 20.87 o -6 9 1 194.92 193.45 22.92 o -5 9 1 107.43 96.36 16.40 o -4 9 1 67.75 98.26 16.59 o -3 9 1 45.48 43.88 11.98 o -2 9 1 1065.15 1016.92 46.03 o -1 9 1 153.53 145.34 11.52 o 0 9 1 335.75 314.39 17.63 o 1 9 1 636.36 583.68 24.63 o 2 9 1 957.93 944.17 41.80 o 3 9 1 261.31 226.89 22.17 o 4 9 1 1191.40 1226.86 110.80 o 5 9 1 269.39 284.05 26.55 o 6 9 1 36.97 64.12 14.46 o 7 9 1 221.54 238.03 27.12 o -6 10 1 7.94 0.43 11.69 o -5 10 1 4.21 15.95 10.10 o -4 10 1 142.23 128.03 23.68 o -3 10 1 619.18 577.41 33.41 o -2 10 1 15.02 31.33 9.40 o -1 10 1 422.53 396.69 29.60 o 0 10 1 526.16 534.46 21.11 o 1 10 1 4.37 5.85 12.10 o 2 10 1 260.59 282.70 19.69 o 3 10 1 71.64 88.29 16.64 o 4 10 1 24.59 34.51 11.52 o 5 10 1 7.20 25.97 12.31 o 6 10 1 8.46 39.65 26.85 o -4 11 1 174.99 171.26 23.81 o -3 11 1 20.02 16.34 9.18 o -2 11 1 785.69 763.21 47.37 o -1 11 1 360.75 379.18 23.44 o 0 11 1 281.19 234.65 26.85 o 1 11 1 1527.50 1423.84 46.82 o 2 11 1 30.12 36.15 10.14 o 3 11 1 76.90 69.37 16.19 o 4 11 1 312.92 262.46 47.32 o -2 12 1 48.05 43.31 12.69 o -1 12 1 0.36 8.14 10.21 o 0 12 1 63.15 63.64 16.72 o 1 12 1 58.17 79.96 16.02 o 2 12 1 31.18 35.42 28.28 o -11 0 2 450.66 450.25 44.61 o -10 0 2 519.77 539.99 45.28 o -9 0 2 858.30 758.18 50.23 o -8 0 2 272.61 324.87 31.48 o -7 0 2 449.66 434.45 32.74 o -6 0 2 1230.94 1965.70 82.94 o -5 0 2 2670.05 3063.41 80.24 o -4 0 2 26311.37 28478.17 660.43 o -3 0 2 29285.64 30380.74 702.15 o -2 0 2 8379.30 8553.84 200.46 o -1 0 2 3837.23 4019.96 133.99 o 1 0 2 458.89 311.30 7.92 o 2 0 2 23158.05 23831.41 457.60 o 3 0 2 24.76 12.29 3.33 o 4 0 2 59.60 50.45 6.25 o 5 0 2 27.91 25.67 5.30 o 6 0 2 1347.16 1324.50 41.17 o 7 0 2 2332.10 2332.98 99.17 o 8 0 2 208.69 181.87 25.31 o 9 0 2 3281.31 3188.28 135.53 o 10 0 2 870.67 937.33 60.18 o 11 0 2 421.75 410.04 43.75 o -11 1 2 44.98 54.25 16.02 o -10 1 2 240.76 256.11 31.29 o -9 1 2 0.47 5.76 8.14 o -8 1 2 55.30 69.38 12.31 o -7 1 2 113.77 132.22 10.95 o -6 1 2 45.59 45.45 8.41 o -5 1 2 11.03 8.58 4.45 o -4 1 2 693.28 704.54 16.41 o -3 1 2 344.55 332.45 8.40 o -2 1 2 2195.50 2231.71 40.53 o -1 1 2 95.36 74.83 2.81 o 0 1 2 1466.92 1642.96 25.01 o 1 1 2 2230.74 2193.47 38.81 o 2 1 2 370.03 352.06 7.88 o 3 1 2 52.44 45.47 3.47 o 4 1 2 1127.33 1137.84 29.04 o 5 1 2 610.91 606.50 16.19 o 6 1 2 36.08 35.06 6.21 o 7 1 2 696.51 669.73 29.59 o 8 1 2 310.41 293.39 21.58 o 9 1 2 57.94 58.74 12.51 o 10 1 2 57.53 63.74 13.37 o -11 2 2 286.52 331.71 27.76 o -10 2 2 53.21 49.37 21.42 o -9 2 2 582.49 551.34 34.26 o -8 2 2 2688.53 2713.72 108.84 o -7 2 2 622.00 569.75 21.51 o -6 2 2 2050.46 1980.89 48.30 o -5 2 2 3087.48 3043.61 51.24 o -4 2 2 751.50 802.09 20.35 o -3 2 2 160.12 173.20 7.13 o -2 2 2 290.30 376.34 8.56 o -1 2 2 15.14 23.60 1.95 o 0 2 2 13345.34 13978.47 207.17 o 1 2 2 8978.32 9458.44 156.21 o 2 2 2 11430.72 11438.30 191.87 o 3 2 2 23292.28 23168.80 385.12 o 4 2 2 437.29 428.48 13.06 o 5 2 2 7816.49 7950.54 139.32 o 6 2 2 6171.66 6237.99 112.92 o 7 2 2 110.94 94.80 8.87 o 8 2 2 2391.62 2296.34 71.86 o 9 2 2 493.33 482.71 28.58 o 10 2 2 24.68 40.60 11.14 o -10 3 2 332.36 408.27 42.96 o -9 3 2 431.84 432.07 28.79 o -8 3 2 13.79 0.92 5.93 o -7 3 2 2070.55 2069.05 62.77 o -6 3 2 748.42 676.79 20.41 o -5 3 2 111.46 126.51 10.75 o -4 3 2 2347.58 2291.96 50.09 o -3 3 2 8.64 14.90 2.95 o -2 3 2 537.08 583.82 13.94 o -1 3 2 998.77 1044.01 21.51 o 0 3 2 1400.34 1569.38 26.02 o 1 3 2 15568.04 15818.95 208.00 o 2 3 2 3021.85 3266.63 51.98 o 3 3 2 1084.62 1110.33 31.02 o 4 3 2 10948.13 11029.13 188.88 o 5 3 2 1802.71 1783.09 38.40 o 6 3 2 1097.65 1103.69 38.73 o 7 3 2 1532.04 1563.81 37.51 o 8 3 2 120.15 140.68 13.23 o 9 3 2 63.14 90.44 14.80 o 10 3 2 41.95 50.72 13.36 o -10 4 2 89.44 108.33 26.53 o -9 4 2 302.97 259.29 23.19 o -8 4 2 207.34 190.02 21.03 o -7 4 2 446.54 450.77 22.52 o -6 4 2 364.66 335.09 14.26 o -5 4 2 1575.45 1479.46 103.41 o -4 4 2 322.65 343.97 11.97 o -3 4 2 441.52 458.14 11.54 o -2 4 2 196.21 205.16 13.87 o -1 4 2 5000.26 5449.04 95.42 o 0 4 2 1373.84 1440.60 24.76 o 1 4 2 1420.74 1490.06 26.04 o 2 4 2 1437.12 1438.25 25.76 o 3 4 2 1099.77 1093.92 20.90 o 4 4 2 100.91 100.76 7.02 o 5 4 2 413.62 390.12 17.39 o 6 4 2 2284.22 2179.51 47.19 o 7 4 2 3.55 16.19 5.53 o 8 4 2 459.58 472.44 19.27 o 9 4 2 269.34 271.31 26.89 o 10 4 2 90.60 85.57 24.68 o -10 5 2 444.09 481.74 48.98 o -9 5 2 8.02 19.91 11.13 o -8 5 2 259.96 293.14 20.01 o -7 5 2 10.55 16.47 7.51 o -6 5 2 12.55 18.94 6.68 o -5 5 2 711.20 716.16 25.44 o -4 5 2 1079.87 1131.69 74.43 o -3 5 2 6599.16 6761.33 139.97 o -2 5 2 3999.06 3845.74 70.83 o -1 5 2 185.51 216.24 8.82 o 0 5 2 10142.40 10372.20 156.70 o 1 5 2 4861.37 5014.48 72.47 o 2 5 2 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