#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181063 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/43/2214374.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_2214374_Fobs loop_ _publ_author_name 'Hu, Chuanjiang' 'Noll, Bruce C.' 'Scheidt, W. Robert' _publ_section_title ; The highly saddled octaethyltetraphenylporphyrin-[H~4~OETPP] dichloride toluene 1.33-solvate ; _journal_coeditor_code PK2027 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3128 _journal_volume 63 _journal_year 2007 _space_group_IT_number 220 _symmetry_space_group_name_Hall 'I -4bd 2c 3' _symmetry_space_group_name_H-M 'I -4 3 d' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 25.8135 _cell_length_b 25.8135 _cell_length_c 25.8135 _exptl_crystal_F_000 6632.00 _reflns_d_resolution_high .6984 _cod_data_source_file pk2027Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in I-43d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 676.38 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' 'y+1/4, x+1/4, z+1/4' '-y+1/4, -x+3/4, z+3/4' 'y+3/4, -x+1/4, -z+3/4' '-y+3/4, x+3/4, -z+1/4' 'x+1/4, z+1/4, y+1/4' '-x+3/4, z+3/4, -y+1/4' '-x+1/4, -z+3/4, y+3/4' 'x+3/4, -z+1/4, -y+3/4' 'z+1/4, y+1/4, x+1/4' 'z+3/4, -y+1/4, -x+3/4' '-z+3/4, y+3/4, -x+1/4' '-z+1/4, -y+3/4, x+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1, -x+1, -y+1/2' '-z+1, -x+1/2, y+1' '-z+1/2, x+1, -y+1' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1, -x+1' 'y+1, -z+1, -x+1/2' '-y+1, -z+1/2, x+1' 'y+3/4, x+3/4, z+3/4' '-y+3/4, -x+5/4, z+5/4' 'y+5/4, -x+3/4, -z+5/4' '-y+5/4, x+5/4, -z+3/4' 'x+3/4, z+3/4, y+3/4' '-x+5/4, z+5/4, -y+3/4' '-x+3/4, -z+5/4, y+5/4' 'x+5/4, -z+3/4, -y+5/4' 'z+3/4, y+3/4, x+3/4' 'z+5/4, -y+3/4, -x+5/4' '-z+5/4, y+5/4, -x+3/4' '-z+3/4, -y+5/4, x+5/4' 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 -1 1 2 86864.93 93795.00 448.59 o 1 1 2 85638.82 91758.91 448.61 o 0 2 2 36846.08 32014.04 117.85 o 0 1 3 88696.60 80688.01 216.58 o -1 2 3 21521.60 21055.59 55.48 o 1 2 3 21625.94 21039.83 55.58 o -2 3 3 699.15 602.25 6.57 o 2 3 3 694.63 632.45 9.28 o 0 0 4 372915.38 346828.91 2036.40 o -2 2 4 103615.04 119931.92 434.44 o 0 2 4 250.81 129.78 3.86 o 2 2 4 104748.38 120353.35 446.11 o -1 3 4 177983.56 196387.58 538.66 o 1 3 4 177189.41 195797.88 538.85 o -4 4 4 371828.53 400162.81 2593.95 o 0 4 4 607.34 40.21 6.22 o 4 4 4 369321.78 398890.94 2903.71 o 0 1 5 65574.57 72379.38 199.91 o -1 2 5 80077.27 92010.48 264.00 o 1 2 5 81440.14 93023.85 257.86 o -2 3 5 29320.10 32365.23 92.49 o 0 3 5 15091.75 16822.40 50.89 o 2 3 5 30051.96 33104.68 94.23 o -3 4 5 32501.17 34890.39 98.10 o -1 4 5 4358.60 4883.74 18.03 o 1 4 5 4328.16 4866.17 18.48 o 3 4 5 32794.08 34941.58 101.73 o -2 5 5 12943.82 11267.70 47.37 o 2 5 5 12446.87 10841.02 48.25 o -1 1 6 2042.16 1764.87 15.46 o 1 1 6 1994.64 1776.15 14.23 o 0 2 6 15930.04 9472.78 31.94 o -3 3 6 456105.00 493109.09 1892.58 o -1 3 6 99416.38 106685.12 314.67 o 1 3 6 98346.23 105581.62 316.15 o 3 3 6 457496.19 491509.31 2023.72 o -2 4 6 43048.52 45152.32 131.66 o 0 4 6 132706.03 149435.28 453.32 o 2 4 6 42849.50 44742.80 135.07 o -5 5 6 67471.85 74860.98 289.64 o -3 5 6 96282.38 102931.99 283.48 o -1 5 6 121195.08 145880.66 427.23 o 1 5 6 120993.90 145500.94 424.12 o 3 5 6 96008.70 102415.51 303.92 o 5 5 6 67655.34 75275.21 327.30 o -4 6 6 28163.37 30181.45 118.91 o 0 6 6 201966.98 211781.03 888.89 o 4 6 6 27793.66 29683.31 131.03 o 0 1 7 1299.92 3048.28 15.03 o -1 2 7 61035.37 65490.17 201.83 o 1 2 7 60976.56 65504.29 198.18 o -2 3 7 16043.77 20982.22 64.76 o 0 3 7 19129.72 18519.86 59.58 o 2 3 7 15859.70 20676.61 65.26 o -3 4 7 1946.97 2095.31 11.49 o -1 4 7 27885.59 31287.05 98.18 o 1 4 7 28551.15 31953.71 100.25 o 3 4 7 2030.65 2155.44 12.47 o -4 5 7 32884.55 37361.23 106.03 o -2 5 7 10678.11 13179.35 43.61 o 0 5 7 169846.67 170161.39 515.63 o 2 5 7 10899.16 13397.78 44.63 o 4 5 7 32417.07 36749.29 112.12 o -5 6 7 15594.08 16958.84 51.96 o -3 6 7 12044.17 12859.79 39.68 o -1 6 7 21517.87 26645.52 84.66 o 1 6 7 22032.55 27144.48 84.52 o 3 6 7 11845.48 12612.88 42.42 o 5 6 7 15414.70 16686.69 58.05 o -6 7 7 258.54 244.45 10.33 o -2 7 7 7247.77 6394.88 33.18 o 2 7 7 7133.21 6334.51 34.63 o 6 7 7 247.82 275.49 11.45 o 0 0 8 418057.81 462217.09 2768.90 o -2 2 8 1482.88 1656.72 17.46 o 0 2 8 52205.98 57299.98 185.55 o 2 2 8 1464.14 1605.32 15.32 o -1 3 8 7886.02 7794.46 28.89 o 1 3 8 7879.87 7784.18 29.25 o -4 4 8 38279.82 42129.73 169.98 o -2 4 8 4589.09 5619.96 21.97 o 0 4 8 81511.64 93563.10 289.20 o 2 4 8 4691.74 5698.89 22.72 o 4 4 8 36939.12 40711.67 172.08 o -3 5 8 1772.41 1012.03 9.76 o -1 5 8 30763.60 32871.21 103.17 o 1 5 8 30800.02 32842.94 103.96 o 3 5 8 1872.23 1080.64 9.46 o -6 6 8 4242.06 4574.22 27.84 o -4 6 8 15020.70 16472.33 51.80 o -2 6 8 13780.87 15290.43 51.68 o 0 6 8 23406.22 25352.62 83.30 o 2 6 8 13789.90 15286.04 52.89 o 4 6 8 15176.66 16531.73 56.90 o 6 6 8 4263.19 4618.81 32.11 o -5 7 8 3876.33 4544.25 19.73 o -3 7 8 3731.25 3572.79 16.85 o -1 7 8 60007.45 68286.98 211.44 o 1 7 8 59518.80 67473.55 212.55 o 3 7 8 3643.36 3466.01 17.69 o 5 7 8 3819.15 4435.97 21.97 o -8 8 8 32643.58 39388.93 316.99 o -4 8 8 38440.96 37839.96 163.79 o 0 8 8 27453.43 29893.62 135.00 o 4 8 8 39193.22 38520.00 173.28 o 8 8 8 32439.10 38595.10 334.27 o 0 1 9 3054.83 2457.65 14.12 o -1 2 9 6270.22 6535.50 26.05 o 1 2 9 6618.39 6908.53 25.40 o -2 3 9 9053.64 10622.14 37.70 o 0 3 9 28655.69 27817.79 89.55 o 2 3 9 9293.90 10842.75 38.18 o -3 4 9 3779.52 4168.30 18.39 o -1 4 9 10611.54 14500.42 49.15 o 1 4 9 10588.13 14534.37 48.61 o 3 4 9 3710.80 4067.59 18.94 o -4 5 9 6632.30 7826.68 27.91 o -2 5 9 47535.01 49651.86 154.08 o 0 5 9 230.28 153.17 7.35 o 2 5 9 47117.18 49015.27 158.42 o 4 5 9 6561.29 7772.81 30.05 o -5 6 9 26827.33 26150.34 80.86 o -3 6 9 3154.68 2748.92 15.43 o -1 6 9 10174.82 11958.53 43.14 o 1 6 9 10659.88 12584.68 45.04 o 3 6 9 3232.07 2875.20 16.74 o 5 6 9 27248.72 26529.25 86.25 o -6 7 9 358.34 270.00 7.57 o -4 7 9 14143.54 14912.92 49.76 o -2 7 9 9253.16 9960.78 36.75 o 0 7 9 1155.53 813.66 9.97 o 2 7 9 9244.30 9930.23 37.40 o 4 7 9 14398.99 15158.88 53.73 o 6 7 9 302.95 209.56 8.13 o -7 8 9 4955.14 6273.20 26.09 o -5 8 9 17511.91 20869.04 65.64 o -3 8 9 22926.12 25074.29 80.38 o -1 8 9 9090.65 10274.61 38.04 o 1 8 9 9123.18 10327.91 38.61 o 3 8 9 22934.16 25101.31 83.29 o 5 8 9 17632.90 20971.98 72.10 o 7 8 9 5021.36 6325.66 30.25 o -6 9 9 9882.73 9154.30 47.80 o -2 9 9 46961.07 51648.20 233.65 o 2 9 9 47759.41 52480.02 230.31 o 6 9 9 10218.83 9454.57 52.83 o -1 1 10 42702.16 42010.56 191.35 o 1 1 10 42158.87 41518.23 191.59 o 0 2 10 24531.16 27514.92 90.32 o -3 3 10 23472.25 27889.39 131.14 o -1 3 10 33627.05 32579.02 106.02 o 1 3 10 33956.82 32798.86 105.59 o 3 3 10 22888.67 27159.81 132.93 o -2 4 10 21678.59 24152.86 80.73 o 0 4 10 239.10 361.06 7.71 o 2 4 10 22103.65 24626.92 80.48 o -5 5 10 5039.69 3889.28 27.52 o -3 5 10 8603.04 9176.17 34.08 o -1 5 10 8668.71 8288.57 31.59 o 1 5 10 8711.75 8322.65 32.25 o 3 5 10 8432.18 8930.14 35.44 o 5 5 10 5213.25 4145.69 28.49 o -4 6 10 12683.41 12381.09 42.66 o -2 6 10 5094.14 5946.07 24.95 o 0 6 10 353.07 333.79 8.41 o 2 6 10 5085.89 5872.70 25.68 o 4 6 10 12369.01 12056.75 45.92 o -7 7 10 4554.95 4627.06 30.65 o -5 7 10 10100.59 10681.80 37.47 o -3 7 10 18945.08 19587.90 64.68 o -1 7 10 8252.27 9401.51 35.46 o 1 7 10 8007.34 9147.41 36.68 o 3 7 10 19024.24 19554.86 68.70 o 5 7 10 10331.60 10903.96 41.86 o 7 7 10 4800.81 4936.08 33.68 o -6 8 10 16022.11 16569.56 53.72 o -4 8 10 13509.20 12942.16 44.51 o -2 8 10 3332.62 4162.37 22.97 o 0 8 10 2389.07 2544.51 16.92 o 2 8 10 3347.82 4151.25 21.67 o 4 8 10 13464.33 12931.21 47.57 o 6 8 10 15996.00 16479.71 60.53 o -9 9 10 9121.59 7914.99 47.92 o -7 9 10 5678.02 5605.53 25.05 o -5 9 10 14454.58 14109.86 47.09 o -3 9 10 299.55 459.22 8.80 o -1 9 10 31578.37 30854.02 104.20 o 1 9 10 31193.81 30482.20 101.49 o 3 9 10 371.20 516.45 9.24 o 5 9 10 13971.71 13568.91 52.14 o 7 9 10 5773.01 5673.83 27.70 o 9 9 10 8976.89 7714.41 52.29 o -8 10 10 8423.73 8778.79 48.96 o -4 10 10 8651.75 9928.63 53.63 o 0 10 10 19078.62 23265.12 117.62 o 4 10 10 8863.09 10331.83 57.79 o 8 10 10 8445.31 8810.84 58.31 o 0 1 11 4813.56 3604.05 18.57 o -1 2 11 1540.33 1572.72 12.98 o 1 2 11 1517.53 1595.72 12.36 o -2 3 11 4570.38 4578.43 22.05 o 0 3 11 20170.12 21358.75 71.73 o 2 3 11 4439.66 4451.13 21.41 o -3 4 11 1600.25 1488.39 12.83 o -1 4 11 38505.97 37022.78 123.35 o 1 4 11 38689.20 37390.93 121.52 o 3 4 11 1726.21 1620.55 13.25 o -4 5 11 49010.91 51050.43 162.58 o -2 5 11 19061.06 21821.27 73.93 o 0 5 11 547.10 297.16 8.41 o 2 5 11 19054.48 21806.93 75.08 o 4 5 11 48742.48 50452.33 171.60 o -5 6 11 22758.89 24168.98 76.94 o -3 6 11 14563.12 14669.27 53.31 o -1 6 11 18735.77 19277.45 65.69 o 1 6 11 18568.04 19218.59 67.22 o 3 6 11 15032.49 15122.44 55.02 o 5 6 11 22492.69 23787.82 83.56 o -6 7 11 17132.84 17179.95 56.47 o -4 7 11 11053.55 13261.78 45.24 o -2 7 11 10358.51 10531.22 39.82 o 0 7 11 6966.73 7796.54 32.50 o 2 7 11 10535.03 10697.98 41.40 o 4 7 11 10958.56 13132.18 49.17 o 6 7 11 16831.58 16813.08 61.57 o -7 8 11 1090.65 998.22 10.51 o -5 8 11 1095.99 1351.30 11.87 o -3 8 11 19727.20 20127.78 67.96 o -1 8 11 8369.86 10601.15 42.01 o 1 8 11 8811.92 10994.73 42.37 o 3 8 11 20146.49 20447.21 71.67 o 5 8 11 940.78 1214.03 12.62 o 7 8 11 1106.01 1000.71 12.64 o -8 9 11 8056.63 7700.66 30.68 o -6 9 11 26987.87 28283.47 88.16 o -4 9 11 22739.37 21937.24 71.23 o -2 9 11 9427.03 10372.15 40.16 o 0 9 11 4944.81 3678.50 20.92 o 2 9 11 9433.48 10404.29 40.33 o 4 9 11 22763.16 21919.54 76.64 o 6 9 11 26942.69 28235.78 98.30 o 8 9 11 8046.37 7669.74 36.63 o -9 10 11 2704.73 2857.42 19.96 o -7 10 11 10379.61 10269.51 38.61 o -5 10 11 5149.16 5541.37 25.35 o -3 10 11 39663.30 42780.82 135.90 o -1 10 11 3383.75 3785.64 20.81 o 1 10 11 3194.34 3649.74 21.63 o 3 10 11 39430.64 42618.54 139.67 o 5 10 11 5345.72 5715.48 28.08 o 7 10 11 10344.02 10262.94 42.89 o 9 10 11 2838.15 2975.02 23.60 o -10 11 11 13612.28 13706.14 74.69 o -6 11 11 1339.52 1112.03 17.27 o -2 11 11 38924.03 41244.90 194.04 o 2 11 11 38604.06 40870.85 193.42 o 6 11 11 1277.04 1004.81 18.79 o 10 11 11 13782.97 13812.51 85.24 o 0 0 12 1701.31 2045.66 34.67 o -2 2 12 42736.61 49535.23 226.59 o 0 2 12 55018.64 58533.57 192.71 o 2 2 12 43257.76 49679.08 227.19 o -1 3 12 3750.44 3654.45 20.13 o 1 3 12 3808.90 3697.47 19.51 o -4 4 12 30125.63 32002.82 154.14 o -2 4 12 16300.40 16652.60 59.44 o 0 4 12 519.37 739.00 9.78 o 2 4 12 15983.97 16301.79 59.83 o 4 4 12 29814.08 31534.27 153.95 o -3 5 12 3742.26 3951.41 21.02 o -1 5 12 3785.99 4404.11 22.21 o 1 5 12 3812.71 4438.65 22.75 o 3 5 12 3871.76 4028.08 21.07 o -6 6 12 10216.08 10500.75 54.00 o -4 6 12 14078.39 12472.18 45.56 o -2 6 12 10261.63 13011.68 48.11 o 0 6 12 4870.45 4280.05 22.78 o 2 6 12 10102.28 12865.24 47.87 o 4 6 12 14377.81 12744.04 50.31 o 6 6 12 10174.61 10444.06 60.37 o -5 7 12 6556.27 7153.76 28.80 o -3 7 12 8218.40 8564.53 34.33 o -1 7 12 4909.40 6671.83 28.67 o 1 7 12 4800.12 6537.08 29.40 o 3 7 12 8298.32 8652.05 35.77 o 5 7 12 6371.67 6961.37 31.07 o -8 8 12 1308.79 1539.09 20.05 o -6 8 12 11740.94 11332.78 40.30 o -4 8 12 2058.51 2316.60 16.42 o -2 8 12 14340.38 15529.78 56.18 o 0 8 12 45296.86 46791.50 158.12 o 2 8 12 14631.64 15826.76 58.52 o 4 8 12 2051.34 2292.84 17.94 o 6 8 12 11806.22 11429.29 45.74 o 8 8 12 1304.18 1514.40 21.26 o -7 9 12 1126.02 913.19 10.92 o -5 9 12 6881.34 8012.56 31.64 o -3 9 12 78.64 34.24 8.36 o -1 9 12 168.00 235.75 9.83 o 1 9 12 169.54 214.82 9.81 o 3 9 12 85.96 47.04 10.35 o 5 9 12 6818.84 7953.46 34.39 o 7 9 12 1037.95 818.88 12.81 o -10 10 12 15423.44 17324.68 89.25 o -8 10 12 440.31 573.68 10.84 o -6 10 12 98.49 62.45 8.64 o -4 10 12 18229.16 19283.13 64.00 o -2 10 12 7550.04 7758.38 32.76 o 0 10 12 3046.64 2679.57 19.86 o 2 10 12 7570.26 7786.59 34.12 o 4 10 12 18549.86 19492.38 68.47 o 6 10 12 105.90 68.41 10.20 o 8 10 12 392.11 509.07 12.59 o 10 10 12 15192.67 17126.48 101.97 o -9 11 12 6103.91 5142.79 26.78 o -7 11 12 3202.21 3652.80 21.42 o -5 11 12 7773.66 8458.82 33.74 o -3 11 12 229.07 195.75 9.48 o -1 11 12 47876.25 51047.26 167.64 o 1 11 12 48248.77 51370.31 174.55 o 3 11 12 186.99 167.26 10.15 o 5 11 12 7882.85 8475.84 37.83 o 7 11 12 3168.29 3588.19 24.20 o 9 11 12 5970.45 4982.69 31.11 o -12 12 12 49647.19 49662.11 390.53 o -8 12 12 23306.01 22865.64 110.18 o -4 12 12 8569.00 9901.78 55.28 o 0 12 12 152.67 199.88 14.87 o 4 12 12 8672.48 9932.78 58.93 o 8 12 12 22798.45 22492.91 125.01 o 12 12 12 49366.62 49287.77 480.47 o 0 1 13 34050.34 38194.53 131.89 o -1 2 13 2816.25 3954.38 21.42 o 1 2 13 2949.72 4100.63 21.81 o -2 3 13 2280.19 2606.04 17.39 o 0 3 13 5155.66 5770.14 26.02 o 2 3 13 2251.44 2512.05 17.81 o -3 4 13 10197.55 11524.06 45.20 o -1 4 13 9052.54 10668.08 41.92 o 1 4 13 9245.73 10873.59 41.71 o 3 4 13 10144.60 11470.83 46.21 o -4 5 13 5783.46 7522.17 33.48 o -2 5 13 4356.89 4459.58 23.01 o 0 5 13 10039.01 9720.57 39.03 o 2 5 13 4228.01 4295.40 22.98 o 4 5 13 5600.65 7326.90 33.31 o -5 6 13 2248.58 2193.18 16.11 o -3 6 13 11256.05 11645.66 44.22 o -1 6 13 13951.71 14640.39 55.39 o 1 6 13 13840.61 14456.48 55.71 o 3 6 13 11076.06 11485.42 45.80 o 5 6 13 2437.10 2385.47 16.96 o -6 7 13 3397.36 3540.76 18.81 o -4 7 13 9906.53 11054.41 41.61 o -2 7 13 6029.61 5750.87 26.72 o 0 7 13 2139.08 2355.34 17.40 o 2 7 13 5965.36 5672.67 26.70 o 4 7 13 9844.60 10914.62 44.35 o 6 7 13 3300.40 3469.86 21.72 o -7 8 13 17.26 -7.93 7.93 o -5 8 13 4107.50 3610.51 20.72 o -3 8 13 377.29 357.42 9.55 o -1 8 13 2768.09 3390.68 20.70 o 1 8 13 2651.66 3260.23 20.76 o 3 8 13 379.33 358.54 10.42 o 5 8 13 4123.67 3637.45 21.93 o 7 8 13 21.92 3.91 9.48 o -8 9 13 462.22 633.41 10.36 o 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