#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217549.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_2217549_Fobs loop_ _publ_author_name 'Zhang, Guang-Ning' _publ_section_title ; Dichloridobis{2-[(triphenylmethyl)amino]pyridine-\kN}cadmium(II) ; _journal_coeditor_code HK2417 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m357 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.693 _cell_angle_gamma 90.000 _cell_length_a 10.0531 _cell_length_b 22.9027 _cell_length_c 17.5659 _exptl_crystal_F_000 1752.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hk2417Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0908a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 424.84 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 18465.70 18412.36 228.40 o 4 0 0 3225.13 2752.07 66.03 o 6 0 0 1076.60 946.32 79.13 o 8 0 0 41.28 13.37 31.89 o 10 0 0 579.85 603.21 95.39 o 12 0 0 473.00 349.52 117.02 o 1 1 0 4268.15 4321.76 40.29 o 2 1 0 3.41 -2.33 6.69 o 3 1 0 14074.43 14232.92 117.34 o 4 1 0 7234.37 6832.47 92.09 o 5 1 0 9096.33 8728.52 95.67 o 6 1 0 12046.68 11301.98 120.51 o 7 1 0 2547.43 2434.83 61.79 o 8 1 0 525.47 490.03 37.57 o 9 1 0 23.92 28.10 25.02 o 10 1 0 3463.31 3562.80 96.19 o 11 1 0 46.33 121.90 35.70 o 12 1 0 285.12 334.83 74.62 o 1 2 0 2906.39 2970.28 51.61 o 2 2 0 23228.88 23441.94 161.60 o 3 2 0 8877.45 8809.42 80.65 o 4 2 0 12407.74 12244.08 121.92 o 5 2 0 4107.33 4026.76 113.74 o 6 2 0 2346.29 2237.96 55.68 o 7 2 0 1.27 18.87 28.87 o 8 2 0 1290.92 1145.16 49.31 o 9 2 0 213.53 229.87 51.38 o 10 2 0 149.02 98.69 33.14 o 11 2 0 37.38 44.37 44.44 o 12 2 0 72.26 119.35 49.93 o 1 3 0 3.88 -13.26 13.26 o 2 3 0 8205.30 8401.60 85.54 o 3 3 0 4124.01 3878.17 54.55 o 4 3 0 9.12 35.46 12.47 o 5 3 0 13918.11 14017.94 143.58 o 6 3 0 579.89 601.15 32.94 o 7 3 0 4138.52 4071.80 80.50 o 8 3 0 438.53 407.12 35.32 o 9 3 0 3643.39 3462.54 88.41 o 10 3 0 1.35 29.64 27.89 o 11 3 0 1079.63 1224.45 81.56 o 12 3 0 34.81 72.77 69.41 o 0 4 0 19634.82 20952.17 327.42 o 1 4 0 48370.38 49790.02 438.93 o 2 4 0 4187.31 4281.58 74.25 o 3 4 0 6630.62 6320.48 65.91 o 4 4 0 906.03 923.16 27.65 o 5 4 0 2413.46 2268.60 51.29 o 6 4 0 349.65 347.94 28.73 o 7 4 0 1687.93 1695.48 53.99 o 8 4 0 19.22 8.01 24.99 o 9 4 0 70.11 54.01 26.73 o 10 4 0 46.00 102.13 61.95 o 11 4 0 37.73 45.52 58.90 o 12 4 0 207.80 366.48 62.71 o 1 5 0 17025.84 17366.31 168.98 o 2 5 0 5029.24 5126.19 69.87 o 3 5 0 158.57 137.61 13.57 o 4 5 0 391.66 455.84 25.01 o 5 5 0 220.10 206.59 20.73 o 6 5 0 1174.89 1220.26 55.91 o 7 5 0 5299.72 5273.23 92.47 o 8 5 0 3390.49 3503.04 109.98 o 9 5 0 1050.93 1102.55 88.68 o 10 5 0 1080.84 1079.44 74.18 o 11 5 0 423.73 472.17 67.81 o 12 5 0 321.42 343.37 72.92 o 0 6 0 4458.65 4470.05 103.48 o 1 6 0 1504.64 1496.78 33.29 o 2 6 0 24463.59 23889.31 209.33 o 3 6 0 11846.24 11758.34 101.35 o 4 6 0 4289.69 4229.39 58.18 o 5 6 0 108.39 80.97 15.13 o 6 6 0 1692.21 1667.34 49.58 o 7 6 0 7.91 10.35 33.14 o 8 6 0 245.58 256.46 32.92 o 9 6 0 6.57 27.67 36.10 o 10 6 0 148.63 126.45 42.79 o 11 6 0 3.85 11.74 39.35 o 12 6 0 211.55 273.29 91.48 o 1 7 0 8914.96 9542.58 202.13 o 2 7 0 568.02 558.82 30.38 o 3 7 0 61.35 57.62 16.12 o 4 7 0 8506.39 9031.11 100.35 o 5 7 0 1.71 -6.06 12.05 o 6 7 0 3082.65 3163.03 60.24 o 7 7 0 198.88 215.05 29.06 o 8 7 0 6484.22 6394.27 139.52 o 9 7 0 29.41 -1.33 39.28 o 10 7 0 1862.02 1848.26 92.67 o 11 7 0 23.36 92.43 63.46 o 12 7 0 443.07 557.07 107.11 o 0 8 0 6589.74 7006.29 152.08 o 1 8 0 1074.25 1033.56 38.98 o 2 8 0 30648.12 30023.74 260.74 o 3 8 0 4088.89 4156.09 131.33 o 4 8 0 2459.74 2226.36 46.18 o 5 8 0 848.37 756.29 37.90 o 6 8 0 154.16 165.05 24.39 o 7 8 0 1532.37 1479.45 90.36 o 8 8 0 78.59 82.31 36.14 o 9 8 0 63.72 9.04 38.63 o 10 8 0 313.59 229.84 71.47 o 11 8 0 16.17 -3.81 51.46 o 12 8 0 13.21 15.82 58.32 o 1 9 0 566.43 680.48 38.87 o 2 9 0 6885.33 6847.33 85.66 o 3 9 0 1594.91 1671.88 42.41 o 4 9 0 1526.32 1553.52 40.81 o 5 9 0 1038.58 1072.74 38.24 o 6 9 0 4003.10 4102.07 94.47 o 7 9 0 1958.92 1978.19 86.53 o 8 9 0 4279.87 4469.37 131.03 o 9 9 0 2078.82 2008.76 220.79 o 10 9 0 179.98 122.29 62.13 o 11 9 0 96.70 87.10 69.75 o 12 9 0 28.61 75.66 73.18 o 0 10 0 10560.65 10711.54 216.31 o 1 10 0 30018.59 30345.13 296.56 o 2 10 0 242.48 245.11 19.44 o 3 10 0 26716.25 27011.08 250.08 o 4 10 0 2216.88 2153.48 59.30 o 5 10 0 966.89 1033.32 43.97 o 6 10 0 382.80 380.23 38.34 o 7 10 0 45.69 48.85 60.70 o 8 10 0 1115.07 1192.97 78.06 o 9 10 0 0.60 -1.87 47.55 o 10 10 0 52.68 -30.32 46.69 o 11 10 0 49.23 244.70 79.47 o 12 10 0 13.36 169.62 84.05 o 1 11 0 15.64 9.12 13.58 o 2 11 0 753.29 846.24 42.06 o 3 11 0 1896.00 1882.81 47.27 o 4 11 0 576.14 523.43 27.34 o 5 11 0 8642.69 8677.21 132.40 o 6 11 0 695.42 619.35 46.38 o 7 11 0 6075.24 6001.35 121.99 o 8 11 0 55.79 68.17 47.60 o 9 11 0 876.97 1008.85 96.16 o 10 11 0 65.77 28.48 49.77 o 11 11 0 159.05 153.42 77.95 o 0 12 0 1276.07 1266.59 70.32 o 1 12 0 12820.60 13132.66 157.56 o 2 12 0 4827.24 4806.40 74.95 o 3 12 0 5147.62 4831.41 78.11 o 4 12 0 930.88 904.77 31.73 o 5 12 0 1014.04 1055.22 50.13 o 6 12 0 1589.05 1593.34 64.33 o 7 12 0 25.07 47.96 28.99 o 8 12 0 219.44 162.96 51.70 o 9 12 0 6.95 -20.49 48.19 o 10 12 0 73.50 43.29 160.18 o 11 12 0 140.52 233.46 83.86 o 1 13 0 7.04 11.37 14.21 o 2 13 0 110.98 117.41 18.79 o 3 13 0 6.37 22.76 17.09 o 4 13 0 6980.02 6892.27 98.82 o 5 13 0 256.50 319.42 36.19 o 6 13 0 3932.28 4132.43 98.78 o 7 13 0 1731.92 1879.54 84.25 o 8 13 0 1339.67 1487.18 107.60 o 9 13 0 344.70 248.57 66.63 o 10 13 0 242.10 283.97 205.16 o 11 13 0 106.79 174.19 82.33 o 0 14 0 4898.51 4384.48 137.79 o 1 14 0 1822.15 1857.84 58.28 o 2 14 0 4482.47 4590.25 77.86 o 3 14 0 12.07 28.00 22.10 o 4 14 0 1722.91 1585.80 56.76 o 5 14 0 189.79 143.87 30.82 o 6 14 0 700.35 677.69 55.18 o 7 14 0 49.35 51.59 33.53 o 8 14 0 8.63 -25.62 42.35 o 9 14 0 39.91 89.55 70.32 o 10 14 0 112.61 99.32 60.99 o 11 14 0 11.07 -55.87 55.87 o 1 15 0 169.96 181.76 23.55 o 2 15 0 713.18 793.34 35.88 o 3 15 0 185.47 159.63 31.28 o 4 15 0 86.59 168.12 47.97 o 5 15 0 1825.71 1862.30 75.96 o 6 15 0 1247.62 1275.70 70.82 o 7 15 0 90.18 68.77 34.67 o 8 15 0 1220.71 1149.19 103.53 o 9 15 0 188.52 161.89 67.40 o 10 15 0 447.56 390.63 86.77 o 11 15 0 92.37 88.14 130.45 o 0 16 0 1714.44 1676.85 67.08 o 1 16 0 4077.25 3933.53 81.48 o 2 16 0 1891.84 1968.58 67.94 o 3 16 0 25.57 -21.32 21.53 o 4 16 0 342.44 355.65 36.60 o 5 16 0 4126.71 3825.00 182.79 o 6 16 0 8.99 51.32 33.15 o 7 16 0 372.62 377.86 52.34 o 8 16 0 6.70 20.15 51.44 o 9 16 0 4.65 -43.83 43.83 o 10 16 0 0.17 -56.56 94.15 o 1 17 0 2004.00 2113.68 61.15 o 2 17 0 173.97 235.92 33.17 o 3 17 0 225.40 224.56 35.61 o 4 17 0 24.78 28.01 23.79 o 5 17 0 3193.13 3225.31 102.30 o 6 17 0 7.56 19.30 32.05 o 7 17 0 703.25 694.73 64.03 o 8 17 0 106.62 63.25 76.71 o 9 17 0 321.04 387.06 82.28 o 10 17 0 178.04 150.96 107.20 o 0 18 0 3615.00 3388.42 159.90 o 1 18 0 3142.93 3291.80 98.75 o 2 18 0 106.09 57.69 31.57 o 3 18 0 1189.98 1165.68 78.81 o 4 18 0 2744.52 2835.35 79.42 o 5 18 0 1205.47 1229.24 91.59 o 6 18 0 200.65 200.73 43.22 o 7 18 0 171.34 121.97 40.51 o 8 18 0 7.87 -2.06 69.18 o 9 18 0 0.04 -15.72 59.17 o 10 18 0 92.28 59.97 69.11 o 1 19 0 89.98 62.73 28.53 o 2 19 0 84.31 47.67 37.12 o 3 19 0 774.24 826.03 72.65 o 4 19 0 11.02 15.46 30.48 o 5 19 0 3370.98 3508.14 111.20 o 6 19 0 153.36 173.64 41.43 o 7 19 0 337.04 369.83 56.22 o 8 19 0 173.47 89.59 64.95 o 9 19 0 357.15 279.41 85.22 o 0 20 0 3891.89 3580.81 160.85 o 1 20 0 1021.61 1142.79 57.91 o 2 20 0 2383.69 2521.83 190.20 o 3 20 0 1007.01 882.26 76.32 o 4 20 0 917.97 961.02 64.32 o 5 20 0 44.88 84.76 36.78 o 6 20 0 72.44 31.71 36.96 o 7 20 0 104.62 76.37 57.71 o 8 20 0 38.41 96.79 64.04 o 9 20 0 95.56 87.58 111.68 o 1 21 0 0.54 -15.98 25.46 o 2 21 0 1554.69 1774.83 278.63 o 3 21 0 95.39 40.58 51.65 o 4 21 0 159.61 168.24 40.95 o 5 21 0 34.68 20.77 34.75 o 6 21 0 370.39 467.40 71.00 o 7 21 0 0.65 -21.06 79.85 o 8 21 0 309.00 360.16 87.25 o 9 21 0 162.98 187.88 80.87 o 1 22 0 64.37 13.17 34.55 o 2 22 0 2294.84 2488.76 112.71 o 3 22 0 373.74 275.38 79.38 o 4 22 0 842.99 913.58 66.29 o 5 22 0 80.19 31.76 35.42 o 6 22 0 11.57 -15.97 34.74 o 7 22 0 33.76 19.87 39.48 o 8 22 0 14.08 18.67 58.57 o 1 23 0 664.35 577.46 113.40 o 2 23 0 565.13 594.99 119.68 o 3 23 0 665.53 647.52 114.44 o 4 23 0 175.42 192.99 44.13 o 5 23 0 19.10 31.17 37.25 o 6 23 0 59.68 57.83 42.03 o 7 23 0 278.78 283.47 109.13 o 8 23 0 114.54 61.52 74.23 o 0 24 0 193.48 238.03 89.76 o 1 24 0 966.36 1019.03 141.98 o 2 24 0 49.92 100.05 94.53 o 3 24 0 593.43 635.44 60.23 o 4 24 0 48.24 75.92 37.89 o 5 24 0 86.48 120.26 52.47 o 6 24 0 0.11 38.54 41.58 o 7 24 0 6.06 -14.99 53.98 o 1 25 0 48.40 112.60 67.27 o 2 25 0 45.93 25.54 89.38 o 3 25 0 606.22 465.59 133.22 o 4 25 0 216.35 137.77 53.46 o 5 25 0 271.42 358.32 56.88 o 6 25 0 46.49 -4.17 42.41 o 0 26 0 201.49 282.82 99.48 o 1 26 0 122.51 172.55 76.99 o 2 26 0 155.04 117.21 97.39 o 3 26 0 102.53 158.18 111.49 o 4 26 0 22.35 -80.62 100.63 o 5 26 0 138.10 129.50 47.79 o 6 26 0 0.07 -36.25 50.09 o 1 27 0 1.90 71.38 63.38 o 2 27 0 5.95 11.63 96.81 o 3 27 0 5.40 -18.30 100.63 o 4 27 0 96.43 -12.77 108.63 o 5 27 0 18.46 37.21 62.34 o 0 28 0 157.83 251.18 104.82 o 1 28 0 7.72 -5.60 64.13 o 2 28 0 214.00 498.94 144.46 o 3 28 0 141.25 47.07 111.87 o 4 28 0 114.53 107.49 128.64 o 1 29 0 2.96 31.83 104.44 o 2 29 0 43.52 -92.81 92.81 o -11 0 1 144.29 203.18 55.99 o -9 0 1 1040.41 934.91 74.18 o -7 0 1 6465.83 6159.04 200.15 o -5 0 1 41320.59 40473.14 422.88 o -3 0 1 899.81 801.64 34.64 o -1 0 1 20055.52 21085.16 432.33 o 1 0 1 44837.90 45428.79 509.32 o 3 0 1 6038.37 6265.74 93.28 o 5 0 1 2314.59 2245.06 90.60 o 7 0 1 149.99 124.90 35.59 o 9 0 1 180.58 195.28 48.33 o 11 0 1 1191.56 1234.39 158.18 o -12 1 1 312.79 393.32 60.51 o -11 1 1 2142.62 2491.91 86.92 o -10 1 1 1161.46 1228.77 62.32 o -9 1 1 4052.98 4088.11 96.06 o -8 1 1 2199.93 2117.86 63.49 o -7 1 1 1670.37 1762.15 50.98 o -6 1 1 2436.32 2467.58 53.31 o -5 1 1 2017.21 1869.84 43.86 o -4 1 1 4658.09 4809.42 74.18 o -3 1 1 339.42 397.14 19.18 o -2 1 1 13464.54 13386.35 111.84 o -1 1 1 5782.78 5620.26 64.49 o 1 1 1 41239.32 43851.91 400.69 o 2 1 1 13.27 39.78 9.25 o 3 1 1 7497.97 7253.43 65.58 o 4 1 1 4940.64 5044.06 57.38 o 5 1 1 16055.59 15376.92 140.50 o 6 1 1 1892.97 1808.99 47.58 o 7 1 1 2977.35 2908.11 108.17 o 8 1 1 456.60 472.48 39.46 o 9 1 1 779.57 819.46 50.48 o 10 1 1 45.04 41.97 29.14 o 11 1 1 281.62 340.95 89.61 o 12 1 1 13.44 82.77 69.81 o -12 2 1 6.66 29.58 41.52 o -11 2 1 2.88 23.11 39.28 o -10 2 1 115.72 156.31 38.03 o -9 2 1 53.50 53.29 27.91 o -8 2 1 84.15 79.97 32.12 o -7 2 1 808.89 802.88 70.19 o -6 2 1 2157.34 2003.11 52.79 o -5 2 1 2688.44 2444.03 72.98 o -4 2 1 19992.88 19377.74 171.67 o -3 2 1 9945.22 9570.73 95.26 o -2 2 1 68710.57 69508.13 489.21 o -1 2 1 19698.43 19678.12 187.64 o 0 2 1 15441.80 16032.26 595.94 o 1 2 1 12481.03 13097.04 163.13 o 2 2 1 65610.06 65917.15 515.63 o 3 2 1 2404.67 2529.19 35.92 o 4 2 1 380.04 361.51 17.54 o 5 2 1 1033.38 1160.96 35.11 o 6 2 1 708.22 688.27 31.96 o 7 2 1 587.98 571.15 38.02 o 8 2 1 1242.43 1244.15 54.09 o 9 2 1 222.77 236.84 36.10 o 10 2 1 169.21 165.49 43.88 o 11 2 1 277.02 248.19 51.86 o 12 2 1 11.94 41.72 43.93 o -12 3 1 530.53 516.03 66.14 o -11 3 1 314.02 307.59 54.05 o -10 3 1 2599.16 2922.39 108.68 o -9 3 1 25.73 22.88 30.42 o -8 3 1 6569.37 6191.11 105.59 o -7 3 1 121.57 150.98 24.84 o -6 3 1 483.27 458.26 47.84 o -5 3 1 4073.85 4250.84 69.00 o -4 3 1 949.48 927.72 31.30 o -3 3 1 702.67 790.52 26.04 o -2 3 1 43148.32 44958.77 361.84 o -1 3 1 2641.74 2779.31 35.56 o 0 3 1 12007.92 12293.50 181.11 o 1 3 1 475.57 598.98 21.83 o 2 3 1 108.71 135.03 14.42 o 3 3 1 1561.61 1672.91 31.65 o 4 3 1 20844.38 21076.34 165.59 o 5 3 1 1652.16 1838.53 40.50 o 6 3 1 10331.39 9968.24 136.26 o 7 3 1 182.22 187.45 26.20 o 8 3 1 1732.60 1616.37 56.10 o 9 3 1 1162.83 1249.73 59.17 o 10 3 1 1523.65 1643.78 84.73 o 11 3 1 37.79 55.79 42.62 o 12 3 1 129.08 186.58 52.16 o -12 4 1 16.10 -16.96 58.51 o -11 4 1 24.13 67.97 39.72 o -10 4 1 284.69 337.76 43.22 o -9 4 1 5.71 -19.38 23.91 o -8 4 1 27.89 36.33 24.51 o -7 4 1 744.42 733.56 40.05 o -6 4 1 4881.60 4682.83 79.46 o -5 4 1 27.89 10.96 23.37 o -4 4 1 16182.71 16118.24 151.01 o -3 4 1 12258.82 12181.62 164.54 o -2 4 1 21161.63 20558.06 201.00 o -1 4 1 5761.08 5882.31 68.25 o 0 4 1 10691.74 10729.44 110.37 o 1 4 1 15231.12 15644.88 162.30 o 2 4 1 24280.86 24561.19 190.74 o 3 4 1 8745.84 9063.05 92.95 o 4 4 1 7984.67 8406.45 85.97 o 5 4 1 0.04 -11.18 14.71 o 6 4 1 164.95 212.12 26.22 o 7 4 1 143.86 127.81 41.78 o 8 4 1 3.49 -20.94 20.94 o 9 4 1 275.20 292.94 48.92 o 10 4 1 485.76 525.71 60.26 o 11 4 1 8.82 4.16 49.74 o 12 4 1 137.22 179.73 53.96 o -12 5 1 549.52 555.73 107.30 o -11 5 1 381.25 263.68 79.95 o -10 5 1 1130.45 1221.61 77.08 o -9 5 1 719.50 693.34 45.98 o -8 5 1 964.50 945.96 46.61 o -7 5 1 1241.95 1165.73 46.60 o -6 5 1 340.90 341.92 29.14 o -5 5 1 1.40 49.10 25.13 o -4 5 1 63.23 53.14 15.51 o -3 5 1 721.44 735.37 25.03 o -2 5 1 4936.55 5020.38 64.27 o -1 5 1 773.21 790.38 22.78 o 0 5 1 875.16 888.01 27.92 o 1 5 1 5064.13 5099.26 131.69 o 2 5 1 5712.19 6141.47 70.38 o 3 5 1 19279.32 19055.62 177.34 o 4 5 1 5927.62 5562.63 67.07 o 5 5 1 4.22 33.76 14.86 o 6 5 1 4466.89 4430.87 71.58 o 7 5 1 1023.67 1021.13 64.09 o 8 5 1 3586.48 3784.51 83.60 o 9 5 1 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