#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200804.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_2200804_Fobs loop_ _publ_author_name 'Brennessel, William W.' 'Brooks, Neil R.' 'Mehn, Mark P.' 'Que, Jr, Lawrence' 'Young, Jr, Victor G.' _publ_section_title ; Hexakis(acetonitrile)iron(II) hexafluoroantimonate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m545 _journal_page_last m546 _journal_volume 57 _journal_year 2001 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.3398 _cell_length_b 11.3398 _cell_length_c 17.3584 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7690 _[local]_cod_data_source_file ya6066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01280 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 495.84 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 160951.03 149101.30 2602.54 o 0 3 0 107895.18 105130.91 1867.74 o -2 4 0 11199.46 12310.15 136.15 o -4 5 0 45780.37 45184.89 534.67 o -1 5 0 48511.59 49294.76 570.11 o -3 6 0 33613.67 35351.95 385.68 o 0 6 0 102316.52 99287.00 1378.37 o -5 7 0 35564.75 35553.47 413.13 o -2 7 0 40661.36 40557.75 505.25 o -7 8 0 45094.70 43517.80 543.70 o -4 8 0 27066.59 27119.18 515.39 o -1 8 0 48022.49 46620.84 581.93 o -6 9 0 21514.00 20262.77 309.14 o -3 9 0 23419.94 21553.23 297.59 o 0 9 0 23451.92 22619.08 290.30 o -8 10 0 10171.63 9373.85 139.02 o -5 10 0 11199.56 10164.57 246.14 o -2 10 0 10928.86 10310.97 151.32 o -10 11 0 5863.64 5602.74 100.61 o -7 11 0 10473.03 9901.62 146.94 o -4 11 0 10339.09 9810.40 145.18 o -1 11 0 5944.65 5845.64 94.41 o -9 12 0 8048.26 8264.51 127.82 o -6 12 0 12019.14 11574.92 188.91 o -3 12 0 7643.84 7756.37 120.85 o 0 12 0 8435.23 8615.43 153.61 o -11 13 0 3963.50 4236.49 84.64 o -8 13 0 8821.00 8966.13 153.06 o -5 13 0 8500.93 8668.60 149.06 o -2 13 0 4136.38 4407.10 86.74 o -10 14 0 2997.40 3247.99 84.49 o -7 14 0 5318.87 5645.29 106.35 o -4 14 0 2823.01 2979.00 76.57 o -1 1 1 4752.73 5382.25 64.93 o -3 2 1 17371.99 18921.97 206.57 o 0 2 1 7997.51 8434.47 105.99 o -5 3 1 4804.03 5457.58 62.69 o -2 3 1 1407.56 1627.73 20.49 o 1 3 1 9112.14 10003.79 133.24 o -7 4 1 2081.82 2188.07 44.12 o -4 4 1 82.81 116.75 10.63 o -1 4 1 187.05 147.10 6.94 o 2 4 1 2913.91 2908.52 40.51 o -9 5 1 5.17 8.87 5.81 o -6 5 1 1169.70 1218.76 17.73 o -3 5 1 10.28 34.34 5.58 o 0 5 1 58.82 133.78 8.24 o 3 5 1 80.61 110.81 6.58 o -11 6 1 164.19 155.94 12.37 o -8 6 1 1682.56 1719.74 27.09 o -5 6 1 142.69 142.18 7.29 o -2 6 1 1673.81 1979.72 27.93 o 1 6 1 4192.38 4144.59 59.02 o 4 6 1 654.49 610.70 18.15 o -13 7 1 51.23 56.14 12.60 o -10 7 1 1110.60 1088.55 25.74 o -7 7 1 764.33 650.42 15.40 o -4 7 1 758.19 998.46 18.55 o -1 7 1 227.11 186.82 8.31 o 2 7 1 638.72 546.33 15.00 o 5 7 1 4.41 5.04 9.71 o -12 8 1 0.64 7.25 10.12 o -9 8 1 382.77 427.26 15.35 o -6 8 1 1005.81 1079.43 19.11 o -3 8 1 841.41 733.20 14.64 o 0 8 1 12.70 11.08 6.84 o 3 8 1 243.03 238.39 12.83 o 6 8 1 19.86 12.11 13.00 o -14 9 1 163.05 213.94 18.06 o -11 9 1 1639.04 1754.06 37.63 o -8 9 1 741.97 728.32 18.09 o -5 9 1 2406.88 2215.59 36.26 o -2 9 1 3301.76 2894.89 50.12 o 1 9 1 2828.71 2674.29 48.95 o 4 9 1 223.86 248.26 15.95 o -13 10 1 262.69 331.32 19.72 o -10 10 1 550.93 497.04 20.09 o -7 10 1 1811.21 1615.08 33.48 o -4 10 1 961.19 783.76 20.86 o -1 10 1 126.47 86.83 9.74 o 2 10 1 414.47 433.18 18.28 o -12 11 1 5.02 15.61 11.52 o -9 11 1 28.26 16.95 8.68 o -6 11 1 35.96 5.49 9.20 o -3 11 1 22.18 2.81 8.04 o 0 11 1 1.38 19.67 10.83 o -11 12 1 2.21 16.66 15.72 o -8 12 1 27.02 21.82 9.39 o -5 12 1 83.50 76.71 11.82 o -2 12 1 396.72 380.21 17.59 o 1 12 1 35.84 38.98 15.91 o -10 13 1 259.85 253.29 17.85 o -7 13 1 63.75 56.91 12.43 o -4 13 1 3.70 10.89 11.72 o -1 13 1 41.67 37.54 16.04 o -9 14 1 39.16 69.50 14.99 o -6 14 1 31.35 50.79 13.59 o 0 1 2 13053.60 12740.38 159.46 o -2 2 2 11383.18 11092.23 121.75 o 1 2 2 32477.29 34141.07 393.72 o -4 3 2 17550.92 18465.13 202.36 o -1 3 2 74.09 65.80 9.09 o 2 3 2 11501.06 12130.94 143.45 o -6 4 2 3865.35 3971.39 47.63 o -3 4 2 2418.48 2426.83 29.47 o 0 4 2 734.35 607.53 12.75 o 3 4 2 1758.99 1920.19 28.09 o -8 5 2 833.12 941.23 19.02 o -5 5 2 1346.18 1067.13 16.83 o -2 5 2 29.68 25.31 3.97 o 1 5 2 4186.26 4401.64 60.82 o 4 5 2 39.11 41.50 7.04 o -10 6 2 661.20 595.04 17.73 o -7 6 2 7529.59 7492.18 109.62 o -4 6 2 968.37 1391.56 21.00 o -1 6 2 917.51 833.30 16.23 o 2 6 2 2413.86 2439.65 38.61 o 5 6 2 785.98 731.13 21.21 o -12 7 2 26.17 22.25 10.42 o -9 7 2 607.65 533.99 17.06 o -6 7 2 140.15 113.38 5.47 o -3 7 2 1482.71 1621.85 24.58 o 0 7 2 2152.84 2084.46 34.00 o 3 7 2 598.93 547.28 17.33 o 6 7 2 94.89 122.53 14.10 o -14 8 2 164.83 166.55 16.57 o -11 8 2 1201.85 1217.02 29.16 o -8 8 2 1709.18 1462.66 27.24 o -5 8 2 3372.39 3081.59 46.16 o -2 8 2 2361.38 2528.37 39.78 o 1 8 2 1270.42 1266.51 25.51 o 4 8 2 111.81 143.58 12.29 o -13 9 2 389.52 415.12 21.22 o -10 9 2 3559.11 3386.35 59.26 o -7 9 2 3652.68 3414.05 57.16 o -4 9 2 4558.16 4241.29 64.61 o -1 9 2 1642.80 1574.79 29.61 o 2 9 2 2559.74 2619.87 49.63 o 5 9 2 373.62 436.79 25.63 o -12 10 2 282.33 286.67 15.96 o -9 10 2 2.57 17.34 7.82 o -6 10 2 785.20 583.73 17.93 o -3 10 2 1535.29 1409.76 30.44 o 0 10 2 648.18 613.27 20.07 o 3 10 2 140.38 174.19 16.00 o -11 11 2 161.04 141.14 13.97 o -8 11 2 274.08 196.38 12.17 o -5 11 2 114.47 110.10 11.56 o -2 11 2 1.07 12.86 8.62 o 1 11 2 112.53 121.12 15.70 o -13 12 2 117.59 98.81 15.91 o -10 12 2 256.07 228.39 15.92 o -7 12 2 278.58 281.96 16.55 o -4 12 2 205.51 181.55 12.78 o -1 12 2 70.69 73.88 14.35 o -12 13 2 2.81 1.05 13.72 o -9 13 2 60.55 69.75 13.45 o -6 13 2 169.41 221.38 16.38 o -3 13 2 388.44 413.32 20.92 o -8 14 2 323.98 403.25 22.00 o -5 14 2 148.89 230.97 20.52 o 0 0 3 126234.68 132548.42 4203.04 o 1 1 3 122807.01 126445.84 1828.94 o -1 2 3 245858.09 246005.13 6879.03 o 2 2 3 109611.67 110313.80 1279.62 o -3 3 3 32907.88 32424.17 360.94 o 0 3 3 37447.11 36066.23 447.06 o 3 3 3 75501.71 76461.95 879.18 o -5 4 3 74031.77 72196.21 831.59 o -2 4 3 41731.42 42474.32 461.76 o 1 4 3 77736.09 75479.53 868.05 o 4 4 3 28612.62 29197.76 341.52 o -7 5 3 52816.53 54000.25 587.67 o -4 5 3 45186.47 46284.56 505.60 o -1 5 3 50715.23 50183.22 674.10 o 2 5 3 51083.48 51922.53 600.47 o 5 5 3 11696.13 11599.63 167.86 o -9 6 3 18010.82 18544.59 240.17 o -6 6 3 49205.41 49801.62 575.39 o -3 6 3 7480.04 8685.37 105.47 o 0 6 3 50854.29 49799.78 618.45 o 3 6 3 16666.67 16929.29 218.15 o 6 6 3 7831.95 7920.03 135.07 o -11 7 3 10023.18 9947.52 162.79 o -8 7 3 28652.49 27868.09 351.82 o -5 7 3 45401.60 45730.46 529.79 o -2 7 3 47616.29 47447.91 590.24 o 1 7 3 27351.21 26621.34 337.20 o 4 7 3 9582.57 9424.40 194.72 o 7 7 3 7114.73 6917.65 140.61 o -13 8 3 7086.19 7554.75 132.42 o -10 8 3 11899.09 12411.97 179.14 o -7 8 3 38067.36 38228.29 478.81 o -4 8 3 22646.45 22763.77 288.03 o -1 8 3 37922.54 37213.41 466.97 o 2 8 3 11822.71 11889.34 172.86 o 5 8 3 7155.43 7245.28 142.73 o -12 9 3 5755.25 6115.16 152.18 o -9 9 3 11332.94 11128.10 186.83 o -6 9 3 16986.26 17084.97 220.05 o -3 9 3 16786.74 16466.26 230.68 o 0 9 3 11533.84 11161.29 171.69 o 3 9 3 5793.79 6058.46 107.86 o -14 10 3 5600.15 6016.63 133.30 o -11 10 3 6004.96 5905.35 105.45 o -8 10 3 16530.96 15613.32 222.46 o -5 10 3 22087.54 20218.43 281.45 o -2 10 3 16200.93 15262.82 247.54 o 1 10 3 6195.41 6149.39 98.72 o 4 10 3 5421.50 5454.66 103.19 o -13 11 3 6490.55 6889.42 140.48 o -10 11 3 11208.68 10571.78 174.39 o -7 11 3 15097.90 14342.70 206.68 o -4 11 3 14032.58 12890.55 186.88 o -1 11 3 11434.51 10895.91 234.38 o 2 11 3 6615.09 6895.89 139.19 o -12 12 3 4235.26 4305.95 99.00 o -9 12 3 6244.51 6091.84 118.15 o -6 12 3 11281.15 10619.88 175.15 o -3 12 3 6244.35 5916.17 109.34 o 0 12 3 4417.01 4488.26 112.16 o -11 13 3 3184.90 3182.41 68.63 o -8 13 3 5768.62 5725.94 105.37 o -5 13 3 5363.62 5478.47 114.12 o -2 13 3 3324.02 3304.45 69.81 o -10 14 3 2725.88 2903.11 120.93 o -7 14 3 4289.43 4615.45 102.00 o -4 14 3 2624.73 2707.26 97.43 o -1 1 4 3877.62 4089.25 49.11 o -3 2 4 10691.98 10998.78 121.79 o 0 2 4 787.85 697.63 10.79 o -5 3 4 7056.45 6707.59 76.73 o -2 3 4 9696.14 11300.43 132.40 o 1 3 4 7835.26 8074.84 96.52 o -7 4 4 33.95 75.73 7.76 o -4 4 4 2611.17 2213.82 27.95 o -1 4 4 1562.09 2414.23 31.81 o 2 4 4 1977.67 2018.65 28.72 o -9 5 4 61.29 47.19 6.54 o -6 5 4 3199.02 3025.91 38.62 o -3 5 4 1164.74 1230.18 17.41 o 0 5 4 4200.50 4173.03 59.52 o 3 5 4 118.35 177.65 8.29 o -11 6 4 199.44 207.77 12.23 o -8 6 4 37.22 39.92 6.04 o -5 6 4 4.75 50.23 4.46 o -2 6 4 663.75 578.94 16.09 o 1 6 4 309.27 331.71 13.56 o 4 6 4 174.66 137.94 9.70 o -13 7 4 4.63 -7.28 13.21 o -10 7 4 64.38 58.87 8.64 o -7 7 4 273.77 342.28 9.19 o -4 7 4 1080.48 1044.16 18.11 o -1 7 4 0.98 14.25 5.34 o 2 7 4 2.13 2.73 6.16 o 5 7 4 273.38 269.95 16.38 o -12 8 4 835.17 945.51 29.37 o -9 8 4 851.01 848.58 21.98 o -6 8 4 772.42 813.43 17.67 o -3 8 4 3107.25 3278.36 49.21 o 0 8 4 1687.54 1537.58 28.74 o 3 8 4 1060.58 1153.49 31.43 o 6 8 4 29.08 11.58 14.97 o -14 9 4 33.11 62.14 16.77 o -11 9 4 617.85 703.46 22.02 o -8 9 4 8.75 19.67 7.29 o -5 9 4 2104.17 2022.58 34.26 o -2 9 4 43.88 34.24 6.80 o 1 9 4 169.13 150.70 10.29 o 4 9 4 34.16 43.61 12.90 o -13 10 4 9.38 1.50 12.71 o -10 10 4 5.20 2.28 9.33 o -7 10 4 15.63 54.61 21.21 o -4 10 4 267.40 241.39 13.14 o -1 10 4 257.67 273.09 12.25 o 2 10 4 137.76 155.95 14.46 o -12 11 4 272.62 310.13 19.08 o -9 11 4 189.14 196.09 14.17 o -6 11 4 222.34 176.59 13.55 o -3 11 4 40.14 26.08 9.45 o 0 11 4 363.09 329.10 20.58 o -11 12 4 4.37 18.84 12.15 o -8 12 4 85.64 71.42 11.69 o -5 12 4 23.17 37.08 12.36 o -2 12 4 216.07 187.78 15.18 o 1 12 4 11.61 7.17 17.71 o -10 13 4 49.99 40.06 14.96 o -7 13 4 76.57 56.27 14.46 o -4 13 4 141.66 154.96 17.69 o -1 13 4 104.60 108.47 23.57 o -9 14 4 78.56 79.68 16.71 o -6 14 4 131.55 141.32 18.70 o 0 1 5 12501.62 12959.93 151.02 o -2 2 5 3076.38 2828.93 33.62 o 1 2 5 20479.06 18647.02 216.96 o -4 3 5 20164.35 18874.13 207.76 o -1 3 5 2099.77 2819.61 33.80 o 2 3 5 22263.09 21108.94 246.98 o -6 4 5 10268.88 10164.36 115.10 o -3 4 5 38.64 13.07 3.50 o 0 4 5 15706.68 15288.82 180.63 o 3 4 5 1738.45 2075.88 30.43 o -8 5 5 695.29 895.38 17.21 o -5 5 5 10712.45 10908.08 127.69 o -2 5 5 562.84 644.82 12.65 o 1 5 5 9711.49 9074.62 119.17 o 4 5 5 271.75 325.50 11.35 o -10 6 5 17.75 48.41 18.73 o -7 6 5 1700.56 1655.47 25.61 o -4 6 5 7.47 50.00 16.66 o -1 6 5 2568.59 2206.61 31.40 o 2 6 5 434.74 404.36 13.40 o 5 6 5 424.62 369.24 17.10 o -12 7 5 1944.57 1891.93 50.87 o -9 7 5 1444.45 1473.90 27.96 o -6 7 5 4209.12 4111.73 48.74 o -3 7 5 4902.66 5284.45 67.77 o 0 7 5 3627.52 3864.09 56.85 o 3 7 5 239.70 217.10 13.12 o 6 7 5 390.32 350.37 21.84 o -14 8 5 313.32 297.99 31.39 o -11 8 5 1851.82 2064.81 46.08 o -8 8 5 3953.39 4128.66 60.95 o -5 8 5 7104.66 7712.16 96.86 o -2 8 5 3075.34 3158.64 48.31 o 1 8 5 2765.60 2715.83 48.57 o 4 8 5 2522.95 2532.15 55.01 o -13 9 5 381.85 415.64 29.58 o -10 9 5 315.84 318.34 14.48 o -7 9 5 118.32 147.51 11.16 o -4 9 5 4460.42 4547.00 66.35 o -1 9 5 512.74 571.31 16.12 o 2 9 5 853.41 957.95 28.90 o 5 9 5 133.95 123.92 17.96 o -12 10 5 803.96 824.52 31.99 o -9 10 5 150.55 122.11 11.78 o -6 10 5 2411.74 2384.91 40.26 o -3 10 5 215.06 282.92 14.70 o 0 10 5 290.92 279.03 14.04 o 3 10 5 153.62 189.02 16.58 o -11 11 5 681.89 619.40 24.45 o -8 11 5 307.40 308.44 16.28 o -5 11 5 1529.02 1323.62 33.58 o -2 11 5 12.12 14.98 12.09 o 1 11 5 1039.46 1117.46 38.62 o -10 12 5 10.63 27.48 11.51 o -7 12 5 754.49 683.16 27.96 o -4 12 5 540.47 450.95 20.03 o -1 12 5 380.72 334.66 19.30 o -9 13 5 941.45 959.43 35.45 o -6 13 5 785.90 816.02 32.76 o -3 13 5 172.41 167.14 18.34 o -8 14 5 350.79 390.84 25.11 o -5 14 5 359.49 413.49 25.81 o 0 0 6 10193.28 10280.61 336.82 o 1 1 6 81728.15 81049.72 1496.99 o -1 2 6 15705.35 15183.76 177.64 o 2 2 6 110591.66 106841.90 1442.52 o -3 3 6 91393.23 94239.41 1149.87 o 0 3 6 95371.36 93607.95 1448.30 o 3 3 6 78264.84 82196.50 945.57 o -5 4 6 67058.31 66552.01 873.50 o -2 4 6 66010.95 68371.67 742.33 o 1 4 6 70245.53 69971.48 858.70 o 4 4 6 21889.29 23957.99 282.59 o -7 5 6 29718.43 29416.15 344.23 o -4 5 6 32765.63 30720.78 346.43 o -1 5 6 33721.98 31291.85 365.14 o 2 5 6 30773.70 30307.44 380.98 o 5 5 6 14368.94 14279.22 223.81 o -9 6 6 16991.63 16598.94 214.87 o -6 6 6 27562.38 26354.02 308.30 o -3 6 6 64877.71 66642.86 771.22 o 0 6 6 27519.12 26593.75 360.40 o 3 6 6 17383.61 17407.34 299.61 o 6 6 6 8970.53 9020.48 151.59 o -11 7 6 10051.55 10198.71 186.97 o -8 7 6 10877.83 10857.10 143.62 o -5 7 6 28306.63 29740.00 349.02 o -2 7 6 26058.10 26632.33 335.77 o 1 7 6 11447.49 11150.84 159.79 o 4 7 6 10078.54 10077.19 165.05 o 7 7 6 2618.87 2451.45 65.20 o -13 8 6 4370.67 4332.23 85.59 o -10 8 6 10392.94 10093.63 148.69 o -7 8 6 10305.80 11089.36 146.27 o -4 8 6 23228.42 25411.75 300.32 o -1 8 6 9481.52 9580.08 138.86 o 2 8 6 10823.58 10306.21 160.91 o 5 8 6 4177.77 4143.28 81.69 o -12 9 6 8911.39 9384.35 177.47 o -9 9 6 10266.02 10390.03 168.32 o -6 9 6 30198.04 30515.57 417.22 o -3 9 6 27886.36 28426.43 388.84 o 0 9 6 10640.33 10359.68 152.09 o 3 9 6 8574.02 8628.88 162.77 o -11 10 6 9963.33 10049.80 167.39 o -8 10 6 15160.14 15820.30 225.62 o -5 10 6 18945.75 18471.71 347.06 o -2 10 6 14310.21 14173.87 202.83 o 1 10 6 10389.56 10385.56 155.37 o -13 11 6 4067.03 4103.66 109.77 o -10 11 6 6406.86 6563.57 115.75 o -7 11 6 10102.79 10028.61 184.50 o -4 11 6 9914.34 9830.95 161.19 o -1 11 6 6728.69 6516.73 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