#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180972 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205231.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_2205231_Fobs loop_ _publ_author_name 'Kia, Reza' 'Mirkhani, Valiollah' 'De\'ak, Andrea' 'K\'alm\'an, Alajos' _publ_section_title ; [N,N'-Bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabuta-1,3-diene]-fac-tricarbonyl(trifluoroacetato)rhenium(I) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m566 _journal_page_last m567 _journal_volume 61 _journal_year 2005 _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 106.070 _cell_angle_gamma 90.000 _cell_length_a 12.8180 _cell_length_b 13.0260 _cell_length_c 16.5540 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8029 _cod_data_source_file cf6407Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P21/c R = 0.04 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.09 _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 144470.86 148017.05 558.30 o 3 0 0 22982.17 22894.58 198.31 o 4 0 0 36566.83 37908.00 294.43 o 5 0 0 60838.96 64080.54 606.75 o 6 0 0 486.43 218.99 72.31 o 7 0 0 38005.91 37894.98 405.32 o 8 0 0 1019.88 882.93 105.50 o 9 0 0 20561.02 20898.96 260.36 o 10 0 0 629.44 590.76 150.51 o 11 0 0 9007.66 9072.43 233.42 o 12 0 0 1871.17 1845.80 186.32 o 13 0 0 1435.15 1840.59 204.92 o 14 0 0 1244.49 1409.03 226.29 o 15 0 0 153.11 40.49 482.49 o 2 1 0 8521.08 8268.58 78.04 o 3 1 0 47293.42 48073.66 408.44 o 4 1 0 19849.09 19357.84 177.97 o 5 1 0 25243.76 27577.75 291.64 o 6 1 0 12827.50 12088.11 143.21 o 7 1 0 4571.38 4685.25 115.58 o 8 1 0 19025.40 19531.47 212.04 o 9 1 0 14.13 163.89 232.38 o 10 1 0 10896.06 11462.07 226.99 o 11 1 0 1111.85 1186.04 164.76 o 12 1 0 1967.43 2033.16 198.83 o 13 1 0 1048.45 1100.01 204.22 o 14 1 0 812.71 441.98 468.76 o 15 1 0 641.19 854.25 243.67 o 0 2 0 111945.59 118281.13 483.30 o 1 2 0 593.35 593.55 34.24 o 2 2 0 15350.06 16279.06 162.86 o 3 2 0 2777.76 2816.68 62.05 o 4 2 0 20679.13 21216.15 196.05 o 5 2 0 8881.73 8784.78 115.92 o 6 2 0 934.02 913.70 75.78 o 7 2 0 12432.05 12338.91 163.03 o 8 2 0 480.12 719.03 96.46 o 9 2 0 9748.34 9600.27 198.65 o 10 2 0 18.97 82.90 290.25 o 11 2 0 3484.15 3362.25 192.05 o 12 2 0 463.82 746.67 173.28 o 13 2 0 865.64 738.50 201.96 o 14 2 0 596.50 720.59 225.43 o 15 2 0 73.79 30.42 242.98 o 1 3 0 245.75 355.78 40.32 o 2 3 0 2081.75 2123.03 58.23 o 3 3 0 14551.58 14786.78 159.38 o 4 3 0 3219.64 3203.91 79.26 o 5 3 0 3599.38 3717.85 91.77 o 6 3 0 330.43 232.38 73.34 o 7 3 0 675.04 627.09 90.90 o 8 3 0 2625.53 2697.45 121.32 o 9 3 0 3.83 183.19 240.37 o 10 3 0 2115.94 2269.88 159.20 o 11 3 0 21.48 39.97 319.80 o 12 3 0 350.41 181.98 356.30 o 13 3 0 121.48 24.50 195.71 o 14 3 0 132.67 54.92 439.03 o 15 3 0 167.59 161.81 242.98 o 0 4 0 374.24 322.93 47.27 o 1 4 0 5.66 13.73 110.02 o 2 4 0 5767.76 5932.82 90.20 o 3 4 0 981.78 1024.93 63.61 o 4 4 0 0.71 5.91 133.48 o 5 4 0 3.06 8.52 68.83 o 6 4 0 71.54 54.05 168.24 o 7 4 0 70.41 24.33 194.31 o 8 4 0 37.62 209.61 228.73 o 9 4 0 97.28 207.87 126.71 o 10 4 0 183.61 37.02 295.64 o 11 4 0 20.51 40.49 323.62 o 12 4 0 6.88 43.45 347.78 o 13 4 0 15.72 315.11 378.73 o 14 4 0 6.37 38.58 439.38 o 1 5 0 3935.17 3826.14 82.56 o 2 5 0 2645.19 2522.25 76.82 o 3 5 0 5298.04 5632.14 102.02 o 4 5 0 1269.09 1312.57 80.47 o 5 5 0 2278.93 2140.93 92.82 o 6 5 0 1763.03 1705.55 103.24 o 7 5 0 123.61 28.50 228.20 o 8 5 0 1249.55 1184.99 140.26 o 9 5 0 98.62 34.41 275.65 o 10 5 0 281.61 428.08 152.77 o 11 5 0 138.45 386.19 165.11 o 12 5 0 237.69 338.57 373.50 o 13 5 0 89.96 126.36 444.59 o 14 5 0 88.22 436.42 229.07 o 0 6 0 28165.55 28500.30 312.85 o 1 6 0 2161.39 2302.04 80.82 o 2 6 0 26181.86 27721.14 262.44 o 3 6 0 6815.39 6976.86 123.92 o 4 6 0 13468.61 13422.24 165.46 o 5 6 0 6214.21 6282.51 135.91 o 6 6 0 1118.22 1270.86 103.76 o 7 6 0 6697.16 7226.97 184.92 o 8 6 0 28.58 33.37 266.97 o 9 6 0 3626.29 3626.60 182.85 o 10 6 0 631.57 467.54 168.77 o 11 6 0 1532.65 1295.20 195.18 o 12 6 0 279.44 68.13 198.48 o 13 6 0 375.88 411.40 450.33 o 14 6 0 342.38 286.78 468.93 o 1 7 0 21225.66 21046.00 217.08 o 2 7 0 5273.46 5494.32 121.32 o 3 7 0 19461.99 19135.02 197.10 o 4 7 0 9200.85 9072.26 159.20 o 5 7 0 6041.88 5748.76 143.73 o 6 7 0 9002.81 9124.57 195.01 o 7 7 0 1703.41 1744.13 147.39 o 8 7 0 4917.59 5382.73 190.67 o 9 7 0 17.76 39.45 316.32 o 10 7 0 2608.15 2354.53 200.57 o 11 7 0 400.95 512.55 191.53 o 12 7 0 1314.29 1375.31 224.91 o 13 7 0 586.26 657.15 237.77 o 0 8 0 13645.31 13782.88 174.67 o 1 8 0 172.69 134.35 197.97 o 2 8 0 19833.82 19667.73 208.57 o 3 8 0 4980.69 5062.06 135.05 o 4 8 0 11602.18 11175.29 182.50 o 5 8 0 8396.63 8392.67 191.53 o 6 8 0 3110.63 2954.68 160.25 o 7 8 0 8071.30 8362.78 215.69 o 8 8 0 304.92 203.01 155.91 o 9 8 0 4643.71 3980.30 213.08 o 10 8 0 416.40 275.30 193.97 o 11 8 0 2076.90 1939.14 226.46 o 12 8 0 468.02 37.37 485.43 o 13 8 0 605.83 407.05 518.98 o 1 9 0 11610.74 12255.84 184.58 o 2 9 0 2694.11 2664.43 122.35 o 3 9 0 7331.46 7398.00 184.23 o 4 9 0 4234.15 3873.06 164.59 o 5 9 0 2918.21 3190.18 165.29 o 6 9 0 5315.11 5396.29 196.58 o 7 9 0 666.95 616.13 162.51 o 8 9 0 1877.96 1785.67 184.40 o 9 9 0 13.83 122.01 368.64 o 10 9 0 2045.60 2295.27 223.34 o 11 9 0 231.66 254.45 222.47 o 12 9 0 878.41 63.61 509.08 o 0 10 0 5260.46 5877.20 176.42 o 1 10 0 112.58 27.29 128.61 o 2 10 0 3590.09 3897.91 171.02 o 3 10 0 974.57 954.71 141.83 o 4 10 0 2200.36 2372.96 167.90 o 5 10 0 1619.25 1873.96 164.94 o 6 10 0 492.46 254.27 328.15 o 7 10 0 1878.74 2359.91 188.06 o 8 10 0 129.54 366.03 182.50 o 9 10 0 1391.65 1535.74 208.57 o 10 10 0 62.02 410.00 440.77 o 11 10 0 788.98 1071.68 243.50 o 12 10 0 116.20 256.01 260.88 o 1 11 0 444.31 538.63 143.73 o 2 11 0 133.99 143.21 150.16 o 3 11 0 281.55 422.87 153.82 o 4 11 0 47.13 38.93 311.63 o 5 11 0 267.35 139.22 345.52 o 6 11 0 465.04 358.38 178.67 o 7 11 0 76.20 46.58 373.16 o 8 11 0 130.53 125.14 204.75 o 9 11 0 57.01 89.16 433.82 o 10 11 0 314.45 453.11 236.20 o 11 11 0 2.65 267.14 255.32 o 0 12 0 0.67 170.32 160.60 o 1 12 0 3.22 20.16 161.64 o 2 12 0 31.80 42.58 340.13 o 3 12 0 5.66 41.02 327.62 o 4 12 0 49.79 87.94 355.78 o 5 12 0 0.53 44.50 355.95 o 6 12 0 20.91 47.97 384.46 o 7 12 0 3.66 289.90 395.93 o 8 12 0 70.21 108.28 433.30 o 9 12 0 16.88 59.78 478.83 o 10 12 0 0.22 287.30 490.82 o 1 13 0 242.00 220.03 178.15 o 2 13 0 1.65 48.14 384.98 o 3 13 0 158.24 157.12 362.38 o 4 13 0 64.73 46.40 370.73 o 5 13 0 81.88 49.54 395.58 o 6 13 0 109.67 26.94 216.21 o 7 13 0 0.03 55.10 440.42 o 8 13 0 109.45 371.25 444.24 o 9 13 0 2.53 66.74 534.45 o 0 14 0 518.66 612.49 207.00 o 1 14 0 6.97 51.62 412.62 o 2 14 0 739.27 1128.34 216.39 o 3 14 0 93.54 54.75 437.99 o 4 14 0 374.77 215.52 444.24 o 5 14 0 260.70 54.40 435.55 o 6 14 0 73.36 59.09 472.75 o 7 14 0 358.94 302.08 501.78 o 1 15 0 784.09 1182.22 234.81 o 2 15 0 29.19 56.84 455.20 o 3 15 0 608.11 465.97 241.59 o 4 15 0 232.26 359.08 239.85 o 5 15 0 299.41 31.45 251.15 o 0 16 0 468.19 516.38 264.18 o 1 16 0 1.00 62.05 496.04 o 2 16 0 528.69 944.98 260.19 o -15 1 1 140.04 238.29 236.72 o -14 1 1 131.51 112.28 208.04 o -13 1 1 197.35 516.72 182.67 o -12 1 1 254.74 251.50 167.55 o -11 1 1 431.88 546.26 154.17 o -10 1 1 1890.31 2211.67 149.30 o -9 1 1 3.88 149.99 226.64 o -8 1 1 3118.41 3396.66 117.14 o -7 1 1 61.92 218.30 76.65 o -6 1 1 3867.94 3870.80 95.94 o -5 1 1 6084.09 6072.38 96.11 o -4 1 1 554.82 619.44 50.58 o -3 1 1 7676.06 7825.03 79.78 o -2 1 1 15.54 9.04 71.96 o 1 1 1 5722.88 6770.73 71.44 o 2 1 1 10019.90 10486.33 106.02 o 3 1 1 72.76 142.18 42.24 o 4 1 1 14738.94 14668.58 141.83 o 5 1 1 1850.25 1987.46 76.47 o 6 1 1 6673.53 6506.55 116.62 o 7 1 1 33.51 31.98 181.45 o 8 1 1 1932.41 1760.82 110.71 o 9 1 1 29.71 127.05 240.37 o 10 1 1 1244.26 1031.71 149.13 o 11 1 1 198.88 216.21 289.90 o 12 1 1 468.87 47.62 380.63 o 13 1 1 185.51 50.06 400.62 o 14 1 1 53.32 18.94 460.06 o 15 1 1 124.58 60.13 481.62 o -15 2 1 173.25 380.63 471.18 o -14 2 1 609.07 816.54 206.65 o -13 2 1 644.77 672.45 191.02 o -12 2 1 676.91 567.47 173.28 o -11 2 1 2573.61 2640.44 176.42 o -10 2 1 408.55 313.54 130.18 o -9 2 1 7953.21 7983.54 181.80 o -8 2 1 414.57 347.96 96.46 o -7 2 1 13852.55 13696.16 166.16 o -6 2 1 6319.84 6718.41 116.45 o -5 2 1 6054.31 6137.04 100.64 o -4 2 1 16606.36 16454.96 172.24 o -3 2 1 200.58 226.12 42.41 o -2 2 1 19235.07 19399.03 175.37 o -1 2 1 13.92 89.51 31.45 o 0 2 1 32477.78 32752.66 518.54 o 1 2 1 206.13 218.30 33.72 o 2 2 1 13925.38 14522.94 133.48 o 3 2 1 15930.58 16049.47 158.68 o 4 2 1 3764.86 3523.54 81.51 o 5 2 1 18782.88 19690.32 186.66 o 6 2 1 3847.17 3871.32 102.72 o 7 2 1 11767.10 12093.32 163.55 o 8 2 1 299.89 571.82 98.20 o 9 2 1 6369.36 6208.30 180.23 o 10 2 1 1002.06 971.91 148.43 o 11 2 1 3440.20 3137.18 190.32 o 12 2 1 686.04 857.90 180.41 o 13 2 1 380.14 53.01 424.43 o 14 2 1 389.77 247.49 437.81 o -15 3 1 714.10 848.69 239.33 o -14 3 1 629.09 424.26 220.56 o -13 3 1 856.58 945.85 196.58 o -12 3 1 2074.02 2049.50 191.18 o -11 3 1 942.21 1278.16 157.99 o -10 3 1 6604.97 6142.95 191.18 o -9 3 1 2.08 20.68 232.21 o -8 3 1 9667.20 9882.70 165.81 o -7 3 1 1010.48 1056.56 89.51 o -6 3 1 7631.38 7529.74 123.92 o -5 3 1 11829.76 11141.22 132.79 o -4 3 1 3507.02 3477.14 81.86 o -3 3 1 13231.67 12998.33 130.18 o -2 3 1 30057.94 30417.37 244.37 o -1 3 1 26248.73 25534.85 211.87 o 0 3 1 13769.58 14500.84 473.27 o 1 3 1 43038.93 44061.04 395.06 o 2 3 1 238.35 92.47 115.58 o 3 3 1 14662.35 13702.92 138.17 o 4 3 1 15725.56 14626.01 139.57 o 5 3 1 11988.94 11440.86 140.96 o 6 3 1 18692.64 19602.03 188.75 o 7 3 1 1040.30 1056.91 99.07 o 8 3 1 14848.34 15328.01 204.40 o 9 3 1 110.20 33.72 270.27 o 10 3 1 6452.41 6479.44 201.79 o 11 3 1 620.00 899.97 163.37 o 12 3 1 2264.32 2025.52 205.08 o 13 3 1 1003.78 993.29 208.39 o 14 3 1 435.87 28.68 229.60 o -15 4 1 259.35 65.35 522.28 o -14 4 1 1168.44 1423.63 229.94 o -13 4 1 1328.46 1260.26 209.78 o -12 4 1 905.30 1111.13 180.76 o -11 4 1 4210.21 3837.96 195.36 o -10 4 1 179.79 33.72 269.92 o -9 4 1 10889.60 10955.95 214.47 o -8 4 1 602.79 753.45 103.41 o -7 4 1 16947.14 17445.64 196.75 o -6 4 1 8323.54 8598.29 137.65 o -5 4 1 14625.19 14418.66 153.99 o -4 4 1 16880.67 16490.24 170.50 o -3 4 1 11377.59 10845.59 118.19 o -2 4 1 27177.85 27072.15 260.36 o -1 4 1 75.42 207.70 49.36 o 0 4 1 21730.15 23302.81 548.00 o 1 4 1 3223.08 3182.36 71.44 o 2 4 1 38688.03 37059.31 307.29 o 3 4 1 13792.38 13529.64 133.83 o 4 4 1 14737.75 14018.56 147.74 o 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1623.31 1482.03 114.88 o 8 5 1 12582.69 12509.58 229.07 o 9 5 1 46.56 245.76 137.83 o 10 5 1 3880.05 3733.15 190.32 o 11 5 1 585.67 713.12 180.58 o 12 5 1 1674.01 1520.09 210.65 o 13 5 1 869.88 895.27 230.64 o 14 5 1 499.07 512.03 241.93 o -14 6 1 493.50 425.65 255.84 o -13 6 1 628.48 946.02 215.69 o -12 6 1 494.30 694.52 197.45 o -11 6 1 1813.24 1902.98 202.31 o -10 6 1 2.73 122.35 328.84 o -9 6 1 4308.88 4933.62 183.89 o -8 6 1 325.84 322.59 132.96 o -7 6 1 6285.97 6435.98 178.84 o -6 6 1 4725.46 4529.34 130.18 o -5 6 1 7367.91 7228.53 138.52 o -4 6 1 8946.13 8911.83 139.74 o -3 6 1 2366.61 2329.68 88.99 o -2 6 1 15212.19 15268.56 156.77 o -1 6 1 63.71 141.65 146.17 o 0 6 1 8536.99 8729.97 131.74 o 1 6 1 1935.84 2025.87 81.16 o 2 6 1 21138.40 20119.62 197.10 o 3 6 1 8396.24 8243.73 130.18 o 4 6 1 7317.27 6849.64 130.53 o 5 6 1 8299.70 8440.30 149.47 o 6 6 1 1565.70 1509.49 112.63 o 7 6 1 6685.57 6556.61 181.80 o 8 6 1 53.21 34.24 273.92 o 9 6 1 2422.28 2318.55 171.37 o 10 6 1 20.57 43.63 348.83 o 11 6 1 1441.86 1216.46 199.18 o 12 6 1 296.01 487.52 210.31 o 13 6 1 556.21 248.54 461.46 o 14 6 1 322.56 483.01 506.12 o -14 7 1 77.52 293.56 479.88 o -13 7 1 169.23 60.66 484.91 o -12 7 1 523.89 544.19 215.34 o -11 7 1 69.82 122.01 187.19 o -10 7 1 247.76 441.12 173.46 o -9 7 1 296.96 114.71 163.89 o -8 7 1 3003.92 3072.34 170.32 o -7 7 1 830.67 829.40 138.17 o -6 7 1 2137.18 2261.72 139.39 o -5 7 1 1848.77 1862.66 110.89 o -4 7 1 2847.29 3082.08 116.27 o -3 7 1 5761.84 6086.46 128.45 o -2 7 1 9.57 157.12 174.33 o -1 7 1 5320.58 5143.40 114.02 o 0 7 1 420.41 436.66 53.99 o 1 7 1 5363.54 5440.60 115.58 o 2 7 1 60.22 106.02 178.15 o 3 7 1 4406.45 4698.46 121.83 o 4 7 1 4364.55 4079.19 127.23 o 5 7 1 2012.21 1992.49 116.10 o 6 7 1 3313.94 3223.20 152.08 o 7 7 1 323.46 226.46 284.69 o 8 7 1 958.62 919.43 160.94 o 9 7 1 36.95 95.59 321.02 o 10 7 1 451.20 705.64 176.59 o 11 7 1 53.61 24.85 198.83 o 12 7 1 369.02 422.87 215.00 o 13 7 1 95.47 377.68 501.78 o -13 8 1 11.39 214.30 242.98 o -12 8 1 0.79 58.75 469.62 o -11 8 1 41.16 50.75 406.01 o -10 8 1 24.78 228.90 351.60 o -9 8 1 88.67 484.39 161.99 o -8 8 1 83.21 39.45 315.81 o -7 8 1 35.83 35.63 285.56 o -6 8 1 66.13 87.59 254.62 o -5 8 1 204.81 182.85 117.84 o -4 8 1 621.64 564.52 103.59 o -3 8 1 352.23 497.77 97.85 o -2 8 1 291.49 163.72 216.56 o -1 8 1 497.51 546.61 89.68 o 0 8 1 154.29 160.67 61.82 o 1 8 1 71.80 23.47 188.23 o 2 8 1 823.70 922.38 101.85 o 3 8 1 312.51 470.31 102.02 o 4 8 1 152.60 30.77 246.80 o 5 8 1 351.52 157.12 252.19 o 6 8 1 222.13 200.92 136.43 o 7 8 1 3.99 38.58 309.20 o 8 8 1 231.48 371.25 157.29 o 9 8 1 149.69 170.67 174.50 o 10 8 1 131.39 47.45 377.16 o 11 8 1 22.49 53.70 429.47 o 12 8 1 19.14 57.53 460.41 o 13 8 1 19.03 20.86 521.07 o -12 9 1 50.50 309.03 477.09 o -11 9 1 74.90 423.21 212.04 o -10 9 1 365.44 349.35 202.48 o -9 9 1 45.52 46.05 368.47 o -8 9 1 109.89 223.17 325.36 o -7 9 1 18.58 38.75 309.89 o -6 9 1 416.57 48.14 294.43 o -5 9 1 53.90 34.24 274.44 o -4 9 1 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