#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200414.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_2200414_Fobs loop_ _publ_author_name 'Bailey, Philip J.' 'Liddle, Stephen T.' 'Parsons, Simon' _publ_section_title ; 2-(2,6-Diisopropylphenylamino)-4-(2,6-diisopropylphenylimino)-2-pentene toluene hemisolvate at 150K ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o661 _journal_page_last o662 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.972 _cell_angle_gamma 90.000 _cell_length_a 26.6550 _cell_length_b 18.0040 _cell_length_c 12.6230 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file cf6079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' stl2 in C2/c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.65 _shelx_f_squared_multiplier 100.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z 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 _refln_sint/lambda -4 -6 -14 13806.11 14534.14 3288.38 o 0.58666 1 -5 -14 624.27 1230.00 1832.46 o 0.57169 0 -4 -14 19884.94 25177.45 3941.04 o 0.56590 2 -4 -14 115.63 2183.89 1957.97 o 0.56588 -1 -3 -14 6802.96 5271.45 2535.32 o 0.56207 1 -3 -14 20747.69 14534.14 2936.95 o 0.56079 0 -2 -14 2908.27 3539.40 2083.48 o 0.55767 2 -2 -14 2416.81 4970.22 2158.78 o 0.55764 -2 0 -14 108.98 1782.25 1757.15 o 0.55745 0 0 -14 2472.97 3363.69 2083.48 o 0.55489 2 0 -14 797.25 3037.36 1932.86 o 0.55487 -1 1 -14 67.88 110.33 1144.76 o 0.55655 1 1 -14 8395.05 13051.15 1950.88 o 0.55526 3 1 -14 2801.62 4384.23 1358.12 o 0.55651 -4 2 -14 1865.47 7082.75 1397.02 o 0.56524 -2 2 -14 1829.30 3370.30 1132.09 o 0.56021 -1 5 -14 3370.66 3742.38 1102.35 o 0.57294 -2 6 -14 15914.80 15215.56 2061.24 o 0.58182 0 6 -14 15885.85 21231.58 2036.49 o 0.57937 -3 7 -14 33169.53 36251.32 3063.72 o 0.59247 -1 7 -14 12511.08 14711.29 1944.55 o 0.58887 1 7 -14 282.27 1466.15 612.52 o 0.58765 -5 -7 -13 5359.30 5497.37 2861.64 o 0.56162 1 1 -13 67158.02 74252.61 4016.80 o 0.51570 0 2 -13 1588.10 2525.30 1468.69 o 0.51824 -1 5 -13 31070.62 31717.72 2946.37 o 0.53459 -2 6 -13 26054.36 25072.92 2562.50 o 0.54406 -3 7 -13 4100.97 4136.63 1707.28 o 0.55538 -6 8 -13 234.44 1889.79 1579.98 o 0.57578 -4 8 -13 7800.48 11976.13 2395.45 o 0.56846 -7 9 -13 5238.20 8957.19 2226.29 o 0.59151 -5 9 -13 39.43 857.33 1296.74 o 0.58318 -3 9 -13 3728.57 3684.99 1525.71 o 0.57717 -4 10 -13 8.93 1120.10 1272.56 o 0.59238 -5 9 -12 9098.47 6538.33 2055.81 o 0.54824 -6 10 -12 4015.02 6030.39 1919.15 o 0.56543 -7 11 -12 1712.08 3293.53 1704.53 o 0.58404 30 0 -4 79723.48 71315.17 6225.33 o 0.57970 29 1 -3 33.16 2207.62 1436.43 o 0.55383 31 1 -3 860.69 1029.49 1157.65 o 0.59050 30 2 -3 20580.99 25696.77 2675.83 o 0.57417 4 20 -3 1063.37 3776.98 1089.80 o 0.57241 30 -6 -2 24977.49 24600.10 3991.24 o 0.58994 -30 0 -2 343.58 753.06 1832.46 o 0.57132 28 0 -2 1712.77 3664.91 2585.52 o 0.52878 30 0 -2 24392.55 27260.92 3915.93 o 0.56592 -31 1 -2 3667.38 2976.59 1524.75 o 0.59057 -29 1 -2 9667.57 8005.04 2065.06 o 0.55344 29 1 -2 3465.57 3931.31 1611.86 o 0.54805 31 1 -2 4106.56 6955.62 1714.89 o 0.58517 -30 2 -2 13934.74 11686.16 2302.37 o 0.57402 28 2 -2 8223.60 11205.44 2429.99 o 0.53169 30 2 -2 17301.14 17234.48 2258.89 o 0.56864 -29 3 -2 5514.46 3288.38 1598.26 o 0.55899 29 3 -2 13131.23 12359.99 2505.92 o 0.55365 31 3 -2 21756.46 28726.92 2835.82 o 0.59042 30 4 -2 3719.68 3527.52 1463.64 o 0.57672 29 5 -2 3420.05 5175.83 1676.43 o 0.56468 17 17 -2 4084.40 6469.18 1723.39 o 0.57380 11 19 -2 71.43 1326.26 924.04 o 0.57114 30 -4 -1 550.81 1179.80 2008.17 o 0.57396 -29 -1 -1 24805.06 16316.39 3941.04 o 0.54781 -31 1 -1 27072.99 25770.63 2922.93 o 0.58521 27 1 -1 6840.71 8063.13 2157.64 o 0.50772 29 1 -1 25527.74 24798.09 2742.83 o 0.54510 31 1 -1 1272.77 6137.42 1668.86 o 0.58250 26 2 -1 60588.01 53489.83 3709.22 o 0.49140 28 2 -1 9088.20 8419.95 2249.00 o 0.52860 30 2 -1 940.93 1577.49 1277.19 o 0.56584 27 3 -1 26815.15 23458.39 2742.32 o 0.51376 29 3 -1 730.07 176.81 1234.42 o 0.55073 31 3 -1 4221.73 4801.02 1712.24 o 0.58777 28 4 -1 12160.17 10415.42 2335.73 o 0.53728 18 14 -1 60836.73 52939.34 3535.47 o 0.51571 17 15 -1 35602.15 39177.71 3149.67 o 0.52540 19 15 -1 40410.87 37402.18 4317.57 o 0.54891 16 16 -1 34656.54 32688.77 2964.07 o 0.53701 18 16 -1 8975.17 8695.01 1934.49 o 0.55877 15 17 -1 1380.95 3869.54 1604.73 o 0.55042 17 17 -1 472.55 -216.97 1067.48 o 0.57044 19 17 -1 2273.30 2815.29 1094.97 o 0.59217 16 18 -1 44.96 511.22 1118.65 o 0.58380 29 -7 0 2071.18 2946.36 1317.99 o 0.57798 30 -6 0 16111.53 18199.05 2278.79 o 0.58721 29 -5 0 14058.56 15691.14 2316.31 o 0.56174 28 -4 0 1623.97 3497.38 1843.69 o 0.53715 30 -4 0 270.21 -436.21 1411.03 o 0.57393 27 -3 0 24763.72 21788.66 3765.32 o 0.51357 29 -3 0 1820.98 1626.21 1765.51 o 0.55065 31 -3 0 28219.46 26947.59 2981.82 o 0.58778 30 -2 0 26552.65 24173.36 4041.44 o 0.56581 31 -1 0 8788.48 9438.40 3137.77 o 0.58251 2 0 0 845289.56 718367.38 5596.64 o 0.03754 4 0 0 810328.19 821055.69 4896.28 o 0.07508 6 0 0 14123361.00 13575728.00 36808.36 o 0.11262 8 0 0 882491.88 897744.63 5968.28 o 0.15015 10 0 0 550471.31 540795.38 5085.69 o 0.18769 12 0 0 7002.54 10108.06 1132.43 o 0.22523 14 0 0 3306.13 7079.36 1139.17 o 0.26277 16 0 0 93.33 136.18 701.20 o 0.30031 18 0 0 38121.12 34405.05 1893.01 o 0.33785 20 0 0 4295.33 3845.31 1002.86 o 0.37539 22 0 0 20311.59 19059.25 1519.85 o 0.41292 24 0 0 112440.52 107713.30 5346.76 o 0.45046 26 0 0 27680.87 23997.64 3840.63 o 0.48800 28 0 0 14815.29 16366.60 3363.69 o 0.52554 30 0 0 66033.37 58287.16 5622.88 o 0.56308 1 1 0 235528.52 260354.09 1910.90 o 0.03352 3 1 0 162576.59 186421.36 1578.49 o 0.06278 5 1 0 5650608.00 5766588.00 14155.38 o 0.09787 7 1 0 39545.77 37057.04 890.09 o 0.13429 9 1 0 298484.81 297361.00 2580.22 o 0.17119 11 1 0 23636.04 22259.31 951.28 o 0.20832 13 1 0 173239.00 190895.31 2523.32 o 0.24558 15 1 0 44890.49 45981.71 1401.53 o 0.28291 17 1 0 16903.68 18472.20 1025.98 o 0.32028 19 1 0 32793.81 25348.93 1199.01 o 0.35770 21 1 0 27836.21 32457.46 1379.01 o 0.39513 23 1 0 24.85 2213.89 552.32 o 0.43259 25 1 0 39452.52 30008.24 2331.15 o 0.47005 27 1 0 12989.95 17066.75 2526.34 o 0.50753 29 1 0 364.32 -281.22 1296.11 o 0.54502 0 2 0 15105084.00 13742936.00 52107.29 o 0.05554 2 2 0 142923.69 126040.00 1173.59 o 0.06704 4 2 0 245003.42 244060.33 2170.14 o 0.09339 6 2 0 1360558.50 1414966.63 6162.14 o 0.12557 8 2 0 20113.96 22482.18 823.48 o 0.16010 10 2 0 12278.43 5901.81 645.36 o 0.19574 12 2 0 639749.00 679352.69 4540.58 o 0.23198 14 2 0 2.87 1050.23 590.49 o 0.26858 16 2 0 17592.50 15618.63 953.91 o 0.30540 18 2 0 2523.00 2629.13 674.07 o 0.34238 20 2 0 34251.75 29648.32 1316.33 o 0.37947 22 2 0 18865.02 21032.56 1394.86 o 0.41664 24 2 0 117361.72 98515.98 4197.77 o 0.45387 26 2 0 507.33 900.27 654.33 o 0.49115 28 2 0 1992.73 723.11 1648.16 o 0.52847 1 3 0 53675.19 45222.46 875.90 o 0.08540 3 3 0 796796.38 736815.00 3509.59 o 0.10056 5 3 0 843635.13 825625.75 4698.88 o 0.12549 7 3 0 51934.07 49759.93 1321.97 o 0.15557 9 3 0 24365.41 15443.59 956.53 o 0.18835 11 3 0 172321.77 176247.80 2356.63 o 0.22264 13 3 0 564981.50 530187.25 4284.09 o 0.25783 15 3 0 171262.73 164704.91 2578.46 o 0.29361 17 3 0 55466.11 58149.93 1688.11 o 0.32977 19 3 0 76676.05 70215.64 1926.45 o 0.36622 21 3 0 61896.60 49125.43 1674.75 o 0.40286 23 3 0 15605.48 19052.45 1458.92 o 0.43966 25 3 0 35204.33 33222.95 2646.81 o 0.47657 0 4 0 136697.55 134536.64 2347.79 o 0.11109 2 4 0 111968.63 96081.47 1421.85 o 0.11726 4 4 0 307908.47 289284.50 2455.46 o 0.13408 6 4 0 82.43 511.20 560.15 o 0.15818 8 4 0 3618.40 3683.97 738.41 o 0.18678 10 4 0 46356.58 52885.89 1657.15 o 0.21810 12 4 0 8170.72 8640.79 840.14 o 0.25114 14 4 0 293090.13 312968.59 3478.65 o 0.28529 16 4 0 5688.64 7589.74 823.31 o 0.32020 18 4 0 15114.42 16082.03 1028.53 o 0.35564 20 4 0 34403.13 36059.60 1456.08 o 0.39148 22 4 0 894.17 1725.88 850.02 o 0.42760 24 4 0 126583.34 118258.33 3510.67 o 0.46396 26 4 0 75989.12 84929.90 3411.35 o 0.50048 1 5 0 7715743.00 7609394.00 15640.23 o 0.14012 3 5 0 252116.59 231213.81 2384.23 o 0.14984 5 5 0 5919.65 8495.11 731.98 o 0.16760 7 5 0 198641.95 202013.36 2388.82 o 0.19116 9 5 0 602088.06 593024.94 5090.76 o 0.21867 11 5 0 853564.44 920514.44 6669.87 o 0.24881 13 5 0 172578.48 175472.78 2641.22 o 0.28074 15 5 0 153098.00 168838.75 2750.58 o 0.31392 17 5 0 70496.11 74028.71 1961.97 o 0.34798 19 5 0 1337.41 1491.05 605.27 o 0.38270 21 5 0 15168.63 11027.85 1221.79 o 0.41790 23 5 0 6463.58 3257.56 923.18 o 0.45348 25 5 0 46427.71 42114.29 2006.49 o 0.48935 27 5 0 5151.52 5725.31 1072.03 o 0.52545 0 6 0 435308.06 449090.56 5029.25 o 0.16663 2 6 0 406222.94 417675.59 3447.33 o 0.17080 4 6 0 81987.20 88070.20 1687.96 o 0.18276 6 6 0 26953.92 26874.27 1082.13 o 0.20111 8 6 0 306198.31 307765.56 3204.10 o 0.22430 10 6 0 614279.44 616901.06 5615.42 o 0.25098 12 6 0 3463.50 2469.78 879.05 o 0.28017 14 6 0 8182.01 10672.66 1100.35 o 0.31115 16 6 0 26133.58 26940.72 1304.70 o 0.34344 18 6 0 33901.76 36052.75 1484.75 o 0.37670 20 6 0 12800.50 12199.86 1037.77 o 0.41071 22 6 0 744.87 999.09 819.39 o 0.44528 24 6 0 13599.66 12308.02 1257.67 o 0.48029 26 6 0 118659.79 108212.09 3170.89 o 0.51566 28 6 0 4061.14 6809.99 1034.73 o 0.55132 1 7 0 554629.50 533225.56 4222.06 o 0.19530 3 7 0 1146.55 1322.01 650.59 o 0.20239 5 7 0 3567.81 1054.83 706.11 o 0.21587 7 7 0 28799.36 32739.38 1308.55 o 0.23463 9 7 0 466148.88 503521.19 4395.10 o 0.25754 11 7 0 63530.09 61190.24 1702.13 o 0.28358 13 7 0 5587.92 2854.16 921.65 o 0.31197 15 7 0 158201.05 155610.16 3211.86 o 0.34213 17 7 0 45960.12 48955.62 1730.65 o 0.37363 19 7 0 3452.32 6489.40 882.40 o 0.40616 21 7 0 141973.63 129241.52 3205.62 o 0.43949 23 7 0 29325.59 22793.49 1551.18 o 0.47344 25 7 0 11656.02 13915.54 1245.56 o 0.50791 27 7 0 2126.15 3250.80 945.92 o 0.54278 0 8 0 419160.59 381699.72 5436.67 o 0.22217 2 8 0 78038.16 80840.00 1901.42 o 0.22532 4 8 0 113069.83 100328.55 2115.42 o 0.23451 6 8 0 56820.70 61212.73 1732.07 o 0.24908 8 8 0 85218.39 86126.19 2004.24 o 0.26815 10 8 0 793531.38 796236.56 5879.42 o 0.29084 12 8 0 280495.03 292364.66 3668.92 o 0.31637 14 8 0 97066.96 95165.27 2255.81 o 0.34410 16 8 0 122914.91 125885.29 3202.87 o 0.37356 18 8 0 14138.59 17956.92 1107.24 o 0.40435 20 8 0 16769.67 17370.84 1425.63 o 0.43620 22 8 0 8842.12 8456.53 1248.74 o 0.46890 24 8 0 12564.00 11069.01 1183.99 o 0.50227 26 8 0 121655.30 110524.17 3223.48 o 0.53619 28 8 0 6744.72 7670.56 1123.70 o 0.57057 1 9 0 262171.06 246944.31 3338.63 o 0.25065 3 9 0 2268.93 1168.29 839.51 o 0.25621 5 9 0 29258.45 39491.98 1569.14 o 0.26698 7 9 0 12828.72 14393.36 1128.86 o 0.28237 9 9 0 41074.18 32650.75 1436.81 o 0.30167 11 9 0 3575.29 4745.17 912.49 o 0.32419 13 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0.30606 3 11 0 76620.22 67475.70 2065.10 o 0.31063 5 11 0 19573.52 16425.79 1252.02 o 0.31957 7 11 0 38908.14 39621.44 1677.38 o 0.33254 9 11 0 1311.33 1550.03 870.21 o 0.34908 11 11 0 237445.50 234026.27 3742.75 o 0.36871 13 11 0 98.52 51.16 730.99 o 0.39097 15 11 0 20559.27 18751.02 1284.10 o 0.41543 17 11 0 4069.99 4601.94 1248.08 o 0.44174 19 11 0 31088.66 30775.09 1993.91 o 0.46957 21 11 0 24.97 -337.48 700.34 o 0.49868 23 11 0 91.32 1595.06 656.24 o 0.52885 25 11 0 1467.18 3128.36 650.71 o 0.55991 27 11 0 8148.59 9985.95 831.62 o 0.59172 0 12 0 8439.13 6691.89 1604.73 o 0.33326 2 12 0 96313.83 79019.72 2317.72 o 0.33536 4 12 0 56071.83 59311.29 2057.66 o 0.34161 6 12 0 493.59 642.84 853.26 o 0.35177 8 12 0 18.12 -576.75 756.68 o 0.36552 10 12 0 9.38 -38.70 828.08 o 0.38248 12 12 0 19613.21 16862.46 1326.73 o 0.40223 14 12 0 99127.53 96433.29 2634.23 o 0.42439 16 12 0 46461.67 49808.91 2326.20 o 0.44860 18 12 0 52391.54 47446.66 2327.12 o 0.47455 20 12 0 119364.13 110020.08 3713.60 o 0.50197 22 12 0 20427.97 23349.14 1815.44 o 0.53063 24 12 0 5091.73 7477.51 1000.27 o 0.56034 26 12 0 1632.14 3700.46 703.40 o 0.59093 1 13 0 265053.09 251966.45 4105.65 o 0.36151 3 13 0 100274.22 91625.04 2588.55 o 0.36539 5 13 0 117961.00 111095.25 2841.80 o 0.37302 7 13 0 169116.27 152341.83 3296.14 o 0.38419 9 13 0 75124.54 66071.05 2308.30 o 0.39859 11 13 0 61610.60 57514.34 2161.75 o 0.41589 13 13 0 59597.01 57488.54 2156.43 o 0.43575 15 13 0 627.44 3539.71 729.50 o 0.45783 17 13 0 106.39 -419.36 1274.67 o 0.48182 19 13 0 49246.38 49052.85 3388.00 o 0.50746 21 13 0 57571.45 62898.41 3638.25 o 0.53451 23 13 0 9762.55 14247.60 1786.91 o 0.56276 25 13 0 28971.13 33864.93 2567.13 o 0.59205 0 14 0 115734.02 121367.08 4362.58 o 0.38880 2 14 0 54516.36 54048.22 2205.35 o 0.39061 4 14 0 161.43 647.87 1050.66 o 0.39598 6 14 0 186124.19 174699.55 3663.53 o 0.40478 8 14 0 6097.99 5573.46 1262.58 o 0.41679 10 14 0 40119.42 39970.88 1980.98 o 0.43173 12 14 0 26235.62 26243.77 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