#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208888.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_2208888_Fobs loop_ _publ_author_name 'Li, Feng' 'Yin, Han-Dong' 'Zhai, Jun' 'Wang, Da-Qi' _publ_section_title ; (Morpholine-1-dithiocarboxylato-\k^2^S,S')bis(piperidine-1-dithiocarboxylato-\k^2^S,S')bismuth(III) ; _journal_coeditor_code HB2024 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1083 _journal_page_last m1085 _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 94.785 _cell_angle_gamma 90.000 _cell_length_a 13.1694 _cell_length_b 20.0893 _cell_length_c 9.3190 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hb2024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050818e in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.07 _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 31663.25 26765.09 971.36 o 3 0 0 35814.11 33188.75 1195.68 o 4 0 0 40980.42 42380.89 1691.79 o 5 0 0 5995.76 6079.72 271.77 o 6 0 0 27036.17 30930.74 1250.49 o 7 0 0 25588.46 29984.11 1492.02 o 8 0 0 499.09 700.62 148.33 o 9 0 0 6740.57 8144.83 461.67 o 10 0 0 25123.53 28851.29 1452.08 o 11 0 0 4601.45 5620.30 361.16 o 12 0 0 4638.47 5693.10 374.08 o 13 0 0 9045.68 10731.18 612.35 o 14 0 0 2327.54 3023.77 277.25 o 15 0 0 6.77 -100.04 140.05 o 1 1 0 8295.02 9166.70 447.08 o 2 1 0 10873.00 11917.46 489.94 o 3 1 0 131.21 128.05 26.06 o 4 1 0 1586.97 1562.12 57.85 o 5 1 0 94.23 25.62 26.84 o 6 1 0 3410.76 3300.95 114.95 o 7 1 0 217.87 68.88 45.07 o 8 1 0 1933.53 2397.98 137.02 o 9 1 0 3381.07 4052.27 191.83 o 10 1 0 251.04 277.91 81.69 o 11 1 0 1410.34 1628.67 133.32 o 12 1 0 2496.29 3120.15 184.92 o 13 1 0 94.86 108.78 97.26 o 14 1 0 160.28 217.68 104.38 o 15 1 0 389.94 202.70 113.67 o 0 2 0 102374.15 110714.65 8184.85 o 1 2 0 24942.25 26567.37 1071.80 o 2 2 0 23758.53 25892.19 1049.66 o 3 2 0 40567.77 44304.13 1516.43 o 4 2 0 20119.40 20868.97 647.01 o 5 2 0 47.67 65.27 25.02 o 6 2 0 25646.57 23599.74 701.14 o 7 2 0 15512.95 16103.28 451.42 o 8 2 0 85.28 53.76 49.57 o 9 2 0 6427.26 7287.59 300.36 o 10 2 0 15469.22 17237.05 731.69 o 11 2 0 1697.84 1952.58 145.33 o 12 2 0 4751.70 5832.16 274.33 o 13 2 0 6879.97 8149.93 347.80 o 14 2 0 1690.46 1787.04 150.50 o 15 2 0 15.70 28.73 111.03 o 1 3 0 43650.70 45930.41 1851.50 o 2 3 0 44293.83 47326.95 1904.73 o 3 3 0 1560.27 1724.61 119.59 o 4 3 0 350.11 367.69 31.86 o 5 3 0 12745.12 12765.83 404.15 o 6 3 0 8412.26 8611.37 273.40 o 7 3 0 541.73 455.61 44.97 o 8 3 0 9271.59 8632.94 283.71 o 9 3 0 9458.43 9394.22 310.73 o 10 3 0 2.48 -68.13 68.13 o 11 3 0 6183.07 7055.43 369.30 o 12 3 0 7917.06 8552.19 358.31 o 13 3 0 103.05 182.91 100.20 o 14 3 0 1183.40 1276.21 196.65 o 15 3 0 1935.31 2180.60 197.03 o 0 4 0 922.03 1021.29 65.18 o 1 4 0 9832.10 10360.21 421.45 o 2 4 0 1689.69 1737.85 82.29 o 3 4 0 1211.26 1127.80 64.49 o 4 4 0 7779.66 8336.41 353.18 o 5 4 0 2660.90 2591.54 111.45 o 6 4 0 3058.29 3045.13 133.03 o 7 4 0 2744.71 2692.44 127.77 o 8 4 0 115.98 31.03 48.73 o 9 4 0 2583.29 2350.19 128.11 o 10 4 0 5283.77 5337.29 225.02 o 11 4 0 2237.91 2266.45 234.23 o 12 4 0 2478.38 2839.47 200.14 o 13 4 0 3346.46 3365.40 224.27 o 14 4 0 361.04 358.72 121.31 o 15 4 0 35.03 220.09 122.90 o 1 5 0 31964.65 33797.09 1153.42 o 2 5 0 29489.66 29822.08 1206.31 o 3 5 0 9999.59 10528.21 436.81 o 4 5 0 11560.69 12223.75 510.02 o 5 5 0 50711.21 51896.99 1814.15 o 6 5 0 6419.13 6442.73 246.76 o 7 5 0 3081.58 2819.84 185.14 o 8 5 0 14540.07 13285.71 507.50 o 9 5 0 5237.93 4634.96 196.47 o 10 5 0 713.00 412.52 71.49 o 11 5 0 10147.17 9971.39 375.09 o 12 5 0 4799.37 4710.40 271.20 o 13 5 0 15.36 -0.12 145.85 o 14 5 0 1758.80 1879.12 177.27 o 15 5 0 2629.16 3090.04 293.82 o 0 6 0 12096.86 13742.44 675.05 o 1 6 0 842.47 848.12 43.88 o 2 6 0 6226.76 6197.81 263.46 o 3 6 0 35.99 40.48 26.36 o 4 6 0 400.55 510.04 54.28 o 5 6 0 2926.19 2942.82 147.85 o 6 6 0 132.98 78.71 33.46 o 7 6 0 565.09 472.85 60.42 o 8 6 0 618.39 696.67 89.64 o 9 6 0 244.64 84.02 56.99 o 10 6 0 1140.97 894.35 91.29 o 11 6 0 2091.31 1868.04 129.17 o 12 6 0 522.91 441.15 110.55 o 13 6 0 762.87 586.69 121.70 o 14 6 0 0.47 -107.24 107.24 o 15 6 0 111.19 27.81 157.71 o 1 7 0 78502.01 83751.87 2841.80 o 2 7 0 74602.10 77346.17 3116.34 o 3 7 0 6279.03 6024.85 260.37 o 4 7 0 32175.52 32134.36 1310.15 o 5 7 0 37475.21 37755.54 1540.90 o 6 7 0 5182.21 4878.87 230.10 o 7 7 0 8421.27 7708.56 383.84 o 8 7 0 16801.13 16992.56 729.15 o 9 7 0 7879.61 7019.12 339.83 o 10 7 0 254.20 181.47 66.95 o 11 7 0 10874.86 9030.90 348.87 o 12 7 0 5984.87 5841.25 248.45 o 13 7 0 118.79 102.14 105.58 o 14 7 0 1712.97 1968.22 241.35 o 0 8 0 573.65 660.69 59.87 o 1 8 0 179.96 399.66 75.02 o 2 8 0 201.90 231.91 30.32 o 3 8 0 7852.13 7648.70 326.26 o 4 8 0 6190.09 6477.08 282.49 o 5 8 0 33.15 64.30 62.14 o 6 8 0 5548.39 5001.51 265.21 o 7 8 0 8219.03 8830.34 394.32 o 8 8 0 562.40 401.44 80.17 o 9 8 0 1299.34 1306.51 122.88 o 10 8 0 731.90 521.23 81.90 o 11 8 0 191.72 -71.47 71.47 o 12 8 0 74.44 -70.35 70.35 o 13 8 0 715.05 764.71 116.91 o 14 8 0 469.74 438.94 185.05 o 1 9 0 76678.56 84814.18 2880.78 o 2 9 0 46349.55 47910.89 1636.81 o 3 9 0 495.50 448.99 49.12 o 4 9 0 7696.65 7271.19 315.91 o 5 9 0 17881.33 18063.83 747.56 o 6 9 0 4498.06 4585.15 218.45 o 7 9 0 2214.19 2248.80 141.95 o 8 9 0 11243.57 11467.73 602.17 o 9 9 0 4245.22 3864.37 221.64 o 10 9 0 54.46 55.03 91.06 o 11 9 0 6070.24 5127.37 226.61 o 12 9 0 5697.90 5002.37 228.21 o 13 9 0 19.13 -43.21 155.86 o 14 9 0 1577.15 1337.97 220.92 o 0 10 0 1029.83 945.76 80.66 o 1 10 0 14273.57 15417.74 538.47 o 2 10 0 1701.19 1556.06 77.17 o 3 10 0 46712.09 47758.21 1631.75 o 4 10 0 12756.51 12146.28 509.88 o 5 10 0 664.17 699.15 70.08 o 6 10 0 10127.69 10387.79 451.07 o 7 10 0 15058.72 15100.17 644.43 o 8 10 0 8425.23 7959.60 367.90 o 9 10 0 4294.97 4135.60 230.29 o 10 10 0 8761.10 8086.51 607.98 o 11 10 0 3655.81 3424.96 177.31 o 12 10 0 36.50 -122.01 122.01 o 13 10 0 3310.12 2749.39 298.43 o 14 10 0 2060.40 2435.94 279.57 o 1 11 0 3595.89 4175.37 163.33 o 2 11 0 2289.02 2324.35 103.39 o 3 11 0 334.83 400.46 44.72 o 4 11 0 1774.14 1694.01 104.70 o 5 11 0 172.14 121.56 52.03 o 6 11 0 619.57 630.36 76.25 o 7 11 0 883.09 771.88 87.76 o 8 11 0 2548.05 2331.33 156.15 o 9 11 0 55.94 -35.71 79.25 o 10 11 0 280.84 289.84 107.75 o 11 11 0 2434.26 2076.46 320.05 o 12 11 0 1812.46 1607.41 257.44 o 13 11 0 14.09 -139.21 139.21 o 0 12 0 20011.41 22867.04 1126.98 o 1 12 0 15657.83 16461.89 578.51 o 2 12 0 694.67 703.81 55.28 o 3 12 0 24666.21 24741.69 858.58 o 4 12 0 20534.62 19032.43 667.14 o 5 12 0 74.68 71.65 55.02 o 6 12 0 11451.81 11264.56 489.03 o 7 12 0 14616.78 14728.65 630.89 o 8 12 0 785.70 742.61 99.52 o 9 12 0 5868.63 5972.81 304.81 o 10 12 0 6726.46 6174.57 419.60 o 11 12 0 1567.87 1554.94 204.36 o 12 12 0 243.58 216.09 210.04 o 13 12 0 2687.70 2266.57 320.12 o 1 13 0 4.88 6.63 35.63 o 2 13 0 533.60 509.84 57.47 o 3 13 0 17.42 59.26 41.23 o 4 13 0 5021.04 4801.72 190.39 o 5 13 0 1642.34 1598.22 109.98 o 6 13 0 57.61 114.47 65.27 o 7 13 0 307.80 353.75 80.22 o 8 13 0 1956.41 1899.20 144.56 o 9 13 0 296.77 202.23 100.08 o 10 13 0 74.14 190.68 128.46 o 11 13 0 128.05 -0.60 127.81 o 12 13 0 73.52 -128.21 128.21 o 13 13 0 124.90 -144.60 144.60 o 0 14 0 13211.91 13691.36 691.10 o 1 14 0 5059.67 5010.48 198.81 o 2 14 0 349.26 335.74 51.01 o 3 14 0 20812.29 20484.69 717.53 o 4 14 0 12804.78 12305.31 443.26 o 5 14 0 1298.09 1108.05 79.66 o 6 14 0 11462.29 11178.37 490.31 o 7 14 0 7863.12 7345.32 342.73 o 8 14 0 15.05 -39.36 80.15 o 9 14 0 4779.87 4394.95 486.58 o 10 14 0 3343.94 3634.64 287.38 o 11 14 0 48.37 -78.09 142.21 o 12 14 0 605.55 529.96 187.16 o 1 15 0 1165.51 1166.56 78.94 o 2 15 0 2916.10 2944.32 133.93 o 3 15 0 488.34 548.56 61.27 o 4 15 0 2985.11 2797.10 132.79 o 5 15 0 6062.33 5713.50 227.79 o 6 15 0 2185.23 1915.60 111.64 o 7 15 0 1202.24 1158.50 149.27 o 8 15 0 5447.91 5442.89 337.18 o 9 15 0 814.48 842.57 154.90 o 10 15 0 118.50 91.48 136.70 o 11 15 0 106.10 41.65 142.71 o 12 15 0 274.16 127.64 158.58 o 0 16 0 11761.93 12542.81 646.22 o 1 16 0 5985.49 6159.87 242.15 o 2 16 0 686.68 806.00 72.18 o 3 16 0 18804.71 18386.59 653.46 o 4 16 0 2715.18 2855.37 136.94 o 5 16 0 1510.62 1576.48 100.31 o 6 16 0 2782.63 2684.20 136.58 o 7 16 0 4260.15 3703.46 250.72 o 8 16 0 181.55 111.52 113.60 o 9 16 0 2151.35 2500.74 252.23 o 10 16 0 2343.17 2436.35 241.87 o 11 16 0 100.50 114.34 159.60 o 1 17 0 2141.83 2253.60 119.89 o 2 17 0 8662.63 8724.11 329.51 o 3 17 0 1086.56 1127.96 86.15 o 4 17 0 4549.23 4343.62 186.02 o 5 17 0 11234.90 10976.94 484.99 o 6 17 0 5080.32 4881.84 301.14 o 7 17 0 63.49 -22.16 99.74 o 8 17 0 5679.79 5758.81 359.11 o 9 17 0 3725.24 3812.89 282.89 o 10 17 0 1.43 -138.05 138.05 o 0 18 0 1647.60 1872.26 160.00 o 1 18 0 949.15 845.47 79.24 o 2 18 0 113.68 243.33 63.58 o 3 18 0 774.03 936.65 84.35 o 4 18 0 178.78 218.99 79.88 o 5 18 0 50.34 130.80 77.39 o 6 18 0 78.55 8.75 98.55 o 7 18 0 529.71 573.09 131.37 o 8 18 0 12.67 -99.23 99.23 o 9 18 0 263.88 369.85 149.67 o 10 18 0 312.34 290.49 146.53 o 1 19 0 5275.97 5387.69 226.65 o 2 19 0 9877.58 10653.51 473.52 o 3 19 0 805.32 780.93 102.62 o 4 19 0 5972.05 5779.52 285.68 o 5 19 0 9067.88 8904.13 530.51 o 6 19 0 1988.32 1999.42 185.11 o 7 19 0 205.34 243.49 127.35 o 8 19 0 5668.65 5696.90 363.99 o 9 19 0 4392.00 4239.52 311.51 o 0 20 0 4347.59 4930.08 477.60 o 1 20 0 493.40 587.65 100.10 o 2 20 0 1111.29 1413.06 128.21 o 3 20 0 2188.02 2166.97 157.37 o 4 20 0 296.52 496.19 178.91 o 5 20 0 74.80 255.85 112.63 o 6 20 0 604.13 586.12 138.49 o 7 20 0 793.15 750.49 148.84 o 8 20 0 80.18 188.30 134.74 o 1 21 0 618.91 694.89 148.78 o 2 21 0 3501.77 3839.77 290.54 o 3 21 0 353.51 269.93 117.33 o 4 21 0 3979.03 4099.07 275.73 o 5 21 0 5578.29 5669.60 347.65 o 6 21 0 660.61 656.54 143.85 o 7 21 0 1073.08 1317.57 197.15 o 0 22 0 2165.03 2228.60 316.58 o 1 22 0 583.13 749.58 156.67 o 2 22 0 276.84 301.53 190.98 o 3 22 0 1852.35 1679.43 279.93 o 4 22 0 1289.62 1311.64 251.43 o 5 22 0 24.04 29.23 165.93 o 6 22 0 1999.09 2187.71 243.06 o 1 23 0 48.95 -163.19 163.19 o 2 23 0 1194.25 969.42 248.89 o 3 23 0 315.08 383.24 201.69 o 4 23 0 1916.08 1496.43 273.94 o -15 1 1 978.95 1181.69 142.49 o -14 1 1 4203.17 5014.27 250.84 o -13 1 1 4319.24 4673.54 234.34 o -12 1 1 68.81 50.16 81.43 o -11 1 1 9279.05 10420.30 410.94 o 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