#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:58:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181208 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/87/2228709.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_2228709_Fobs loop_ _publ_author_name 'Fraga-Hern\'andez, Javier' 'Blacque, Olivier' 'Berke, Heinz' _publ_section_title ; Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-ylidene]dinitrosyl(tetrahydroborato-\k^2^H,H')tungsten(0) ; _journal_coeditor_code FJ2374 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m94 _journal_page_last m95 _journal_volume 67 _journal_year 2011 _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 97.643 _cell_angle_gamma 90.000 _cell_length_a 24.7322 _cell_length_b 11.2183 _cell_length_c 15.0522 _exptl_crystal_F_000 1764.00 _reflns_d_resolution_high 0.7566 _cod_data_source_file fj2374Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JAVI711 Stoe IPDS measurement' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.13 _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 3 0 0 133.04 268.93 333.34 o 4 0 0 28241.10 43238.07 651.44 o 5 0 0 75.41 5.48 360.36 o 6 0 0 30945.34 41169.59 562.03 o 7 0 0 10.36 -92.26 252.62 o 8 0 0 69899.90 87059.59 646.20 o 9 0 0 483.40 -362.39 362.39 o 10 0 0 60055.24 68333.98 523.82 o 11 0 0 1586.26 3288.50 309.29 o 12 0 0 46287.04 47684.43 388.81 o 13 0 0 1270.13 2717.77 260.96 o 14 0 0 45491.64 49949.10 413.93 o 15 0 0 1351.50 2731.82 243.57 o 16 0 0 27839.02 28959.07 339.41 o 17 0 0 1460.58 1815.14 226.91 o 18 0 0 13173.26 12555.40 267.86 o 19 0 0 1184.46 1276.21 189.05 o 20 0 0 8181.55 8379.16 245.84 o 21 0 0 2673.94 2559.32 161.55 o 22 0 0 5978.48 6363.06 271.43 o 23 0 0 1326.06 1386.09 219.41 o 24 0 0 2357.10 2475.63 252.74 o 25 0 0 379.51 535.72 244.17 o 26 0 0 3826.43 3893.03 259.77 o 27 0 0 424.64 635.37 246.79 o 28 0 0 1865.06 2090.38 253.46 o 29 0 0 189.50 233.93 293.46 o 30 0 0 969.48 1068.11 298.69 o 31 0 0 135.57 244.65 295.36 o 32 0 0 622.33 586.08 299.53 o 2 1 0 2254.09 3278.85 304.05 o 3 1 0 5388.00 7542.48 382.51 o 4 1 0 30.91 -83.69 416.67 o 5 1 0 1059.22 1272.64 355.60 o 6 1 0 508.92 571.67 310.12 o 7 1 0 83.47 218.93 300.36 o 8 1 0 117.61 147.74 295.84 o 9 1 0 1338.60 1415.14 253.10 o 10 1 0 5399.78 7055.93 299.53 o 11 1 0 2696.70 2782.30 237.15 o 12 1 0 441.23 493.34 219.29 o 13 1 0 1321.17 1211.56 236.43 o 14 1 0 1517.26 1501.81 230.96 o 15 1 0 1652.30 1764.07 209.05 o 16 1 0 1660.52 1476.33 208.81 o 17 1 0 1253.29 1304.18 220.48 o 18 1 0 323.97 341.43 211.31 o 19 1 0 517.99 458.10 211.67 o 20 1 0 712.37 703.70 182.15 o 21 1 0 256.07 315.84 207.15 o 22 1 0 235.27 266.55 245.60 o 23 1 0 186.60 210.48 245.00 o 24 1 0 1.79 39.52 240.12 o 25 1 0 219.15 276.43 225.84 o 26 1 0 20.95 62.26 242.62 o 27 1 0 190.92 150.72 244.65 o 28 1 0 2.02 -58.93 257.50 o 29 1 0 66.92 -48.21 293.34 o 30 1 0 19.91 11.31 292.62 o 31 1 0 20.17 63.22 294.88 o 32 1 0 17.51 104.29 278.22 o 0 2 0 3729.22 4806.13 417.98 o 1 2 0 647.39 790.25 349.65 o 2 2 0 5806.92 7517.96 495.01 o 3 2 0 486.59 154.17 305.00 o 4 2 0 69985.66 95039.58 664.65 o 5 2 0 1338.71 -399.53 399.53 o 6 2 0 45071.94 57443.25 569.65 o 7 2 0 1159.13 335.72 326.55 o 8 2 0 41933.68 48696.71 537.03 o 9 2 0 499.15 -328.46 328.46 o 10 2 0 35273.26 38101.93 446.08 o 11 2 0 77.46 -297.27 297.27 o 12 2 0 3141.35 2536.82 242.62 o 13 2 0 199.53 201.19 224.29 o 14 2 0 16522.90 16742.84 303.81 o 15 2 0 2041.67 1882.88 243.46 o 16 2 0 8355.38 8252.96 236.79 o 17 2 0 1235.33 1193.11 223.46 o 18 2 0 13130.50 12795.88 277.03 o 19 2 0 1341.22 1578.00 224.53 o 20 2 0 11400.12 11259.31 252.86 o 21 2 0 555.62 747.27 220.12 o 22 2 0 9328.58 9499.65 285.96 o 23 2 0 504.54 694.89 258.22 o 24 2 0 3410.17 3370.64 257.15 o 25 2 0 599.50 626.79 219.41 o 26 2 0 2397.95 2400.75 254.77 o 27 2 0 580.03 670.96 254.65 o 28 2 0 1327.60 1233.23 261.43 o 29 2 0 255.97 281.91 272.98 o 30 2 0 1132.26 1147.40 277.50 o 31 2 0 278.18 321.31 297.74 o 1 3 0 28048.29 31834.70 516.32 o 2 3 0 4831.16 4907.80 331.31 o 3 3 0 18355.05 21492.42 523.82 o 4 3 0 2795.95 3133.14 327.50 o 5 3 0 11348.43 12791.95 345.12 o 6 3 0 149.88 -163.81 230.72 o 7 3 0 13647.85 15681.75 325.60 o 8 3 0 463.26 346.31 232.03 o 9 3 0 14976.51 16124.85 387.39 o 10 3 0 120.48 -273.22 281.79 o 11 3 0 11917.98 11936.94 322.27 o 12 3 0 2248.43 2202.29 247.62 o 13 3 0 6386.94 5871.15 242.86 o 14 3 0 3020.27 3062.78 241.19 o 15 3 0 4455.31 4128.98 258.93 o 16 3 0 571.11 542.86 210.24 o 17 3 0 5818.44 5873.77 253.46 o 18 3 0 1252.17 1195.02 223.69 o 19 3 0 6187.16 5664.36 225.72 o 20 3 0 1529.79 1332.40 187.50 o 21 3 0 4462.37 4522.32 290.60 o 22 3 0 410.83 429.05 257.86 o 23 3 0 2369.51 2328.24 267.03 o 24 3 0 118.19 170.84 224.76 o 25 3 0 991.54 840.01 227.74 o 26 3 0 180.33 162.86 242.38 o 27 3 0 910.81 827.87 224.29 o 28 3 0 130.75 208.69 308.58 o 29 3 0 699.85 633.58 248.34 o 30 3 0 106.17 69.05 294.53 o 31 3 0 512.52 538.58 249.77 o 0 4 0 22942.25 25270.57 423.46 o 1 4 0 1216.65 1066.32 261.67 o 2 4 0 6259.00 6018.29 328.69 o 3 4 0 147.54 25.24 273.22 o 4 4 0 19579.56 20910.63 379.89 o 5 4 0 753.94 315.12 330.60 o 6 4 0 20734.95 21799.69 336.43 o 7 4 0 755.22 259.65 185.84 o 8 4 0 8934.97 9075.71 231.43 o 9 4 0 3678.99 3624.57 251.43 o 10 4 0 11952.42 12580.28 279.41 o 11 4 0 575.44 222.74 179.88 o 12 4 0 12389.89 13190.53 331.91 o 13 4 0 420.94 -48.21 270.84 o 14 4 0 10582.95 9820.01 304.88 o 15 4 0 263.00 -88.10 251.07 o 16 4 0 6803.83 6560.32 254.77 o 17 4 0 196.91 52.62 220.12 o 18 4 0 4632.63 4700.66 260.96 o 19 4 0 375.20 235.36 226.67 o 20 4 0 1285.51 1263.35 273.57 o 21 4 0 476.09 430.84 245.72 o 22 4 0 1196.28 1260.14 271.67 o 23 4 0 306.57 306.91 228.57 o 24 4 0 729.93 804.42 230.00 o 25 4 0 210.88 200.95 253.81 o 26 4 0 758.03 767.27 268.93 o 27 4 0 515.03 451.91 246.07 o 28 4 0 957.85 918.94 295.84 o 29 4 0 131.11 91.79 291.67 o 30 4 0 418.97 504.77 268.57 o 31 4 0 139.55 182.50 327.27 o 1 5 0 38198.09 40535.77 452.62 o 2 5 0 201.00 -10.36 235.96 o 3 5 0 51470.04 55925.37 514.05 o 4 5 0 214.74 -22.98 234.05 o 5 5 0 36253.98 38893.25 462.51 o 6 5 0 40.55 -294.77 294.77 o 7 5 0 25811.51 26392.96 315.48 o 8 5 0 10.79 -236.79 236.79 o 9 5 0 18334.95 18217.02 240.24 o 10 5 0 470.32 208.34 231.31 o 11 5 0 27661.14 27475.48 300.60 o 12 5 0 398.19 -202.62 227.74 o 13 5 0 27607.80 27235.47 272.15 o 14 5 0 614.80 128.69 192.62 o 15 5 0 14754.76 14434.59 262.15 o 16 5 0 702.48 239.17 214.41 o 17 5 0 7629.85 7837.25 235.12 o 18 5 0 44.37 -178.45 245.60 o 19 5 0 8921.11 9287.86 345.96 o 20 5 0 75.27 -94.53 267.74 o 21 5 0 4834.53 5045.42 316.08 o 22 5 0 760.80 684.41 288.10 o 23 5 0 2958.86 2920.75 297.62 o 24 5 0 1339.84 1311.45 258.69 o 25 5 0 1584.23 1548.23 265.60 o 26 5 0 380.69 242.27 239.05 o 27 5 0 2027.88 2128.96 353.46 o 28 5 0 173.35 150.60 340.72 o 29 5 0 949.98 853.11 341.67 o 30 5 0 351.55 250.48 287.62 o 0 6 0 3316.59 3678.50 252.62 o 1 6 0 20.29 16.55 226.79 o 2 6 0 44.62 45.83 239.88 o 3 6 0 495.45 531.08 235.84 o 4 6 0 9.65 47.50 235.96 o 5 6 0 180.99 136.55 245.96 o 6 6 0 437.62 507.15 256.43 o 7 6 0 62.95 65.12 189.65 o 8 6 0 409.54 594.65 218.10 o 9 6 0 95.31 142.98 184.76 o 10 6 0 604.17 729.65 212.50 o 11 6 0 599.93 509.17 165.24 o 12 6 0 539.89 446.08 185.24 o 13 6 0 2.50 -80.00 145.95 o 14 6 0 523.87 565.36 209.05 o 15 6 0 69.49 -53.81 202.62 o 16 6 0 250.11 220.36 157.14 o 17 6 0 802.74 842.99 158.34 o 18 6 0 142.51 58.93 242.62 o 19 6 0 36.33 63.33 241.19 o 20 6 0 5.02 150.48 240.12 o 21 6 0 22.81 6.90 240.72 o 22 6 0 48.74 80.24 210.24 o 23 6 0 6.94 54.29 207.98 o 24 6 0 4.60 -19.17 242.50 o 25 6 0 0.67 58.22 242.38 o 26 6 0 150.85 175.48 294.29 o 27 6 0 100.24 189.05 226.31 o 28 6 0 18.28 71.07 229.88 o 29 6 0 14.68 -19.29 295.36 o 1 7 0 25973.62 25699.62 348.10 o 2 7 0 76.16 -41.91 224.76 o 3 7 0 15871.22 15044.72 301.31 o 4 7 0 365.96 298.34 220.60 o 5 7 0 28540.84 27393.81 382.86 o 6 7 0 839.86 456.91 266.07 o 7 7 0 27107.39 26320.23 380.00 o 8 7 0 2431.37 2237.65 234.76 o 9 7 0 19953.51 19098.82 286.67 o 10 7 0 722.05 594.77 218.69 o 11 7 0 15527.17 15661.87 267.15 o 12 7 0 11.13 -107.86 162.74 o 13 7 0 12067.57 11534.08 251.07 o 14 7 0 291.05 152.26 205.36 o 15 7 0 8976.79 8589.75 214.76 o 16 7 0 973.55 898.58 178.10 o 17 7 0 7115.26 7627.60 267.27 o 18 7 0 228.88 87.62 244.05 o 19 7 0 4992.88 5083.76 206.43 o 20 7 0 947.25 970.85 191.31 o 21 7 0 2999.41 2732.06 202.26 o 22 7 0 649.24 530.48 245.24 o 23 7 0 2269.49 2254.20 221.91 o 24 7 0 292.21 288.58 250.24 o 25 7 0 2356.32 2540.51 264.53 o 26 7 0 100.76 -12.26 295.60 o 27 7 0 1422.36 1526.09 302.62 o 28 7 0 204.05 192.98 231.91 o 0 8 0 3656.81 3380.40 232.50 o 1 8 0 1.20 -29.17 195.24 o 2 8 0 2840.17 2599.68 217.03 o 3 8 0 12.85 -60.36 217.74 o 4 8 0 2664.15 2600.87 240.24 o 5 8 0 110.42 158.81 229.65 o 6 8 0 562.17 538.10 198.45 o 7 8 0 185.31 222.15 244.88 o 8 8 0 537.00 625.01 209.17 o 9 8 0 326.81 261.43 159.17 o 10 8 0 1522.25 1433.47 152.38 o 11 8 0 1.41 36.55 157.03 o 12 8 0 2809.49 2663.37 190.36 o 13 8 0 130.32 59.64 236.19 o 14 8 0 1575.72 1357.16 177.15 o 15 8 0 18.98 16.55 243.46 o 16 8 0 792.00 667.39 191.55 o 17 8 0 20.61 -49.05 241.55 o 18 8 0 377.00 484.29 210.96 o 19 8 0 59.30 81.07 169.53 o 20 8 0 359.06 449.65 210.24 o 21 8 0 19.54 65.95 240.00 o 22 8 0 289.93 260.84 210.96 o 23 8 0 28.85 86.79 206.19 o 24 8 0 132.49 152.74 207.98 o 25 8 0 0.53 7.62 209.41 o 26 8 0 106.13 -19.76 211.31 o 27 8 0 0.57 42.14 264.41 o 1 9 0 9226.50 9128.93 261.19 o 2 9 0 2.54 -47.38 210.60 o 3 9 0 15733.78 14885.67 283.93 o 4 9 0 25.08 3.57 201.19 o 5 9 0 16352.17 15210.68 278.69 o 6 9 0 209.79 27.02 233.10 o 7 9 0 6188.35 6115.44 279.88 o 8 9 0 315.89 279.29 244.05 o 9 9 0 5515.06 5482.81 195.00 o 10 9 0 230.29 241.19 191.31 o 11 9 0 5169.36 5066.85 211.43 o 12 9 0 1126.67 1031.20 193.81 o 13 9 0 5198.63 5539.48 262.38 o 14 9 0 769.69 547.63 248.46 o 15 9 0 7037.53 6849.38 202.38 o 16 9 0 453.84 401.55 246.43 o 17 9 0 4331.20 4224.58 190.48 o 18 9 0 296.71 315.36 211.43 o 19 9 0 1921.31 1978.24 196.31 o 20 9 0 200.69 199.41 242.03 o 21 9 0 1773.06 2079.19 297.03 o 22 9 0 153.29 79.64 226.91 o 23 9 0 1073.15 1180.85 231.79 o 24 9 0 162.77 151.07 295.24 o 25 9 0 864.81 897.27 301.19 o 0 10 0 4383.07 4207.44 265.72 o 1 10 0 25.58 25.71 253.69 o 2 10 0 5150.31 5072.57 272.38 o 3 10 0 84.99 99.29 246.31 o 4 10 0 4508.31 4184.22 273.46 o 5 10 0 52.72 43.69 231.55 o 6 10 0 5357.31 5318.64 298.93 o 7 10 0 273.79 247.62 259.65 o 8 10 0 4991.83 5172.92 311.67 o 9 10 0 89.19 15.48 243.46 o 10 10 0 2871.07 2750.15 201.55 o 11 10 0 216.79 125.48 188.22 o 12 10 0 2938.58 2759.08 199.41 o 13 10 0 265.98 221.19 172.86 o 14 10 0 3852.36 3786.48 257.38 o 15 10 0 208.69 223.93 211.31 o 16 10 0 1696.32 1748.12 249.88 o 17 10 0 45.76 54.05 209.76 o 18 10 0 1392.43 1310.97 221.91 o 19 10 0 305.77 274.17 227.86 o 20 10 0 1178.27 1075.37 297.86 o 21 10 0 113.27 231.43 254.53 o 22 10 0 698.51 566.44 212.38 o 23 10 0 31.92 -4.29 294.88 o 1 11 0 846.34 828.94 247.27 o 2 11 0 17.67 11.43 242.27 o 3 11 0 706.67 673.22 232.98 o 4 11 0 3.64 -8.69 256.31 o 5 11 0 1370.36 1312.40 272.50 o 6 11 0 319.07 320.48 243.10 o 7 11 0 2369.40 2387.05 288.58 o 8 11 0 29.62 -6.67 226.67 o 9 11 0 1416.78 1608.95 246.79 o 10 11 0 131.76 29.52 241.91 o 11 11 0 1200.90 1185.73 191.67 o 12 11 0 38.17 18.93 186.55 o 13 11 0 703.80 799.42 191.31 o 14 11 0 97.02 41.55 171.91 o 15 11 0 292.34 317.39 259.17 o 16 11 0 29.63 19.88 253.69 o 17 11 0 260.02 327.74 292.27 o 18 11 0 11.37 15.36 252.50 o 19 11 0 561.78 697.87 296.08 o 20 11 0 48.41 9.40 227.38 o 21 11 0 535.72 502.15 259.65 o 0 12 0 4690.67 4823.04 271.43 o 1 12 0 0.33 -25.48 245.96 o 2 12 0 4712.61 4758.40 286.31 o 3 12 0 5.00 12.02 251.19 o 4 12 0 4813.73 4715.90 285.72 o 5 12 0 4.25 51.67 244.17 o 6 12 0 6193.07 5793.05 264.29 o 7 12 0 18.05 -48.21 246.67 o 8 12 0 5377.10 5432.09 327.74 o 9 12 0 61.03 42.14 188.45 o 10 12 0 2762.78 2908.37 255.00 o 11 12 0 52.34 10.60 283.58 o 12 12 0 2506.11 2701.58 302.15 o 13 12 0 74.84 19.76 227.86 o 14 12 0 2448.79 2482.29 239.53 o 15 12 0 212.26 132.86 255.36 o 16 12 0 1897.48 1981.22 302.38 o 17 12 0 111.31 121.43 293.93 o 18 12 0 1290.37 1009.89 235.84 o 19 12 0 59.74 123.69 246.67 o 1 13 0 40.58 17.86 300.00 o 2 13 0 0.25 -8.10 289.77 o 3 13 0 61.64 86.19 298.34 o 4 13 0 30.97 -34.88 306.67 o 5 13 0 0.67 65.72 296.67 o 6 13 0 31.63 -32.02 332.03 o 7 13 0 33.39 118.93 295.36 o 8 13 0 6.69 145.00 249.05 o 9 13 0 0.10 18.57 291.19 o 10 13 0 11.28 13.57 227.38 o 11 13 0 67.43 118.69 292.86 o 12 13 0 6.53 21.43 292.86 o 13 13 0 12.29 53.57 293.10 o 14 13 0 28.39 9.64 292.98 o 15 13 0 4.35 79.88 263.69 o 0 14 0 2091.60 2024.91 304.41 o 1 14 0 0.03 -8.21 291.19 o 2 14 0 2306.29 2283.13 306.55 o 3 14 0 2.53 9.64 277.62 o 4 14 0 1739.68 1823.24 320.84 o 5 14 0 1.67 -64.76 324.89 o 6 14 0 1678.77 1654.78 330.72 o 7 14 0 32.91 42.26 340.36 o 8 14 0 1845.50 1402.04 242.86 o 9 14 0 50.73 94.64 295.84 o 10 14 0 1638.27 1570.97 297.98 o -32 1 1 458.21 532.39 302.03 o -31 1 1 847.67 773.94 283.10 o -30 1 1 405.91 367.27 274.29 o -29 1 1 971.27 976.32 279.17 o -28 1 1 387.93 528.94 247.03 o -27 1 1 2166.84 2310.98 256.31 o -26 1 1 991.62 1033.47 214.05 o -25 1 1 3072.16 3082.66 259.77 o -24 1 1 1336.09 1626.81 253.69 o -23 1 1 4936.60 5275.19 270.24 o -22 1 1 1313.57 1533.47 226.31 o -21 1 1 8309.36 8083.32 237.03 o -20 1 1 1788.97 1853.12 224.29 o -19 1 1 11743.36 11947.54 269.65 o -18 1 1 2427.01 2206.22 228.10 o -17 1 1 7814.98 7667.36 245.60 o -16 1 1 3392.85 3410.88 237.03 o -15 1 1 35325.60 35975.71 368.81 o -14 1 1 6325.72 6363.18 282.86 o -13 1 1 27882.06 28730.49 365.84 o -12 1 1 1552.92 672.87 246.67 o -11 1 1 34630.82 37851.57 418.58 o -10 1 1 5814.33 5859.24 317.03 o -9 1 1 28704.75 29910.87 468.70 o -8 1 1 6515.99 6680.21 297.86 o -7 1 1 49676.97 62738.80 622.03 o -6 1 1 16474.36 19755.85 457.39 o -4 1 1 5287.75 6759.14 458.93 o -3 1 1 35444.20 47276.33 666.44 o -2 1 1 856.55 1437.64 380.24 o 2 1 1 19.36 94.53 352.27 o 3 1 1 39187.34 56848.72 681.32 o 4 1 1 240.44 310.12 300.24 o 5 1 1 50958.59 67291.23 640.01 o 6 1 1 1160.79 1419.54 258.93 o 7 1 1 48872.80 60347.33 545.48 o 8 1 1 277.98 -269.88 269.88 o 9 1 1 55593.04 66074.79 520.72 o 10 1 1 621.58 98.69 280.60 o 11 1 1 42077.91 47732.41 418.58 o 12 1 1 667.78 543.10 246.43 o 13 1 1 17252.22 17807.85 304.77 o 14 1 1 30.42 -58.33 224.76 o 15 1 1 33449.45 34602.83 356.91 o 16 1 1 464.67 980.85 228.81 o 17 1 1 18764.93 17514.28 260.60 o 18 1 1 208.61 527.03 214.29 o 19 1 1 14255.28 13954.11 269.88 o 20 1 1 594.19 880.49 193.34 o 21 1 1 6429.46 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