#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012442.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_2012442_Fobs loop_ _publ_author_name 'Coles, Simon J.' 'Davies, David B.' 'Hursthouse, Michael B.' '\.Ibi\,so\(glu, Han\?ife' 'K\?il\?i\,c, Adem' 'Shaw, Robert A.' _publ_section_title ; Conformational polymorphism in a chiral spiro-cis-ansa-bridged cyclotriphosphazene derivative ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o51 _journal_page_last o54 _journal_volume 58 _journal_year 2002 _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 103.360 _cell_angle_gamma 90.000 _cell_length_a 16.1632 _cell_length_b 16.2975 _cell_length_c 17.4008 _exptl_crystal_F_000 1952.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file na1540IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01SRC689 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 656.57 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 88211.99 83082.46 3228.87 o 6 0 0 52685.76 49999.91 1750.91 o 8 0 0 3.22 -29.33 72.98 o 10 0 0 11.68 111.92 79.87 o 12 0 0 951.11 694.97 225.10 o 14 0 0 485.74 376.70 110.91 o 16 0 0 975.16 1355.03 232.64 o 18 0 0 5971.33 6445.66 969.54 o 20 0 0 8027.09 9659.73 1316.31 o 3 1 0 53711.11 51409.04 1382.61 o 5 1 0 2718.64 2855.45 361.36 o 7 1 0 7612.88 7661.13 422.95 o 9 1 0 3922.23 4037.31 229.64 o 11 1 0 7995.10 8411.99 613.89 o 13 1 0 442.30 219.36 84.51 o 15 1 0 25.73 -22.74 94.35 o 17 1 0 2446.41 2440.34 228.41 o 19 1 0 634.63 804.77 236.34 o 2 2 0 594.46 618.62 43.59 o 4 2 0 26419.54 25438.63 636.56 o 6 2 0 24680.49 25824.55 910.49 o 8 2 0 15413.50 15783.32 495.88 o 10 2 0 4289.86 4618.70 333.20 o 12 2 0 1031.27 1098.20 111.10 o 14 2 0 67.01 75.39 106.58 o 16 2 0 826.31 765.16 128.54 o 18 2 0 1895.29 2175.26 279.40 o 20 2 0 907.87 619.05 272.31 o 1 3 0 506.16 633.15 66.22 o 3 3 0 4327.89 4177.80 148.05 o 5 3 0 2131.43 2659.92 204.83 o 7 3 0 177.69 68.36 57.02 o 9 3 0 2754.54 2527.27 141.64 o 11 3 0 837.73 923.92 101.65 o 13 3 0 4511.87 4377.85 229.30 o 15 3 0 999.32 785.87 154.43 o 17 3 0 2823.15 2674.03 230.77 o 19 3 0 112.05 104.45 411.71 o 0 4 0 175707.89 175523.09 4782.86 o 2 4 0 12891.62 13897.15 328.90 o 4 4 0 243.80 542.15 210.53 o 6 4 0 1.57 25.42 85.35 o 8 4 0 7476.99 6949.12 199.65 o 10 4 0 3039.43 2970.20 141.82 o 12 4 0 12270.62 12515.33 401.23 o 14 4 0 248.31 321.89 103.34 o 16 4 0 1.79 -92.59 101.39 o 18 4 0 24.47 -17.13 219.60 o 20 4 0 4.25 117.35 248.72 o 1 5 0 783.80 997.22 49.36 o 3 5 0 1389.45 1393.11 93.87 o 5 5 0 8844.17 8834.60 536.74 o 7 5 0 7964.11 8054.31 216.49 o 9 5 0 199.54 297.76 72.89 o 11 5 0 1817.44 1645.52 130.90 o 13 5 0 451.05 510.00 102.48 o 15 5 0 893.62 969.96 140.53 o 17 5 0 1171.97 1143.11 212.54 o 19 5 0 2038.59 2940.75 477.58 o 0 6 0 514.86 549.42 109.08 o 2 6 0 9824.82 9994.50 202.98 o 4 6 0 580.89 540.80 59.32 o 6 6 0 8859.00 9745.92 684.14 o 8 6 0 9591.46 9912.88 352.51 o 10 6 0 5820.57 6322.16 206.76 o 12 6 0 9795.83 10206.15 337.05 o 14 6 0 775.72 832.65 127.10 o 16 6 0 14.75 -225.81 170.66 o 18 6 0 3.16 99.22 235.52 o 1 7 0 11444.94 11213.83 217.97 o 3 7 0 596.02 559.48 56.44 o 5 7 0 30241.67 29453.31 894.47 o 7 7 0 6668.30 6548.65 914.23 o 9 7 0 3037.03 3111.17 179.54 o 11 7 0 891.37 898.90 101.90 o 13 7 0 4577.06 4799.74 239.72 o 15 7 0 7484.42 8091.63 409.71 o 17 7 0 57.65 229.14 189.20 o 19 7 0 480.48 384.05 278.05 o 0 8 0 20722.85 20586.52 454.49 o 2 8 0 19230.97 18632.78 357.24 o 4 8 0 13038.37 13885.25 362.30 o 6 8 0 2296.33 2118.82 187.36 o 8 8 0 766.90 807.82 98.15 o 10 8 0 449.73 214.74 123.26 o 12 8 0 235.40 421.84 108.16 o 14 8 0 3180.82 3216.30 267.30 o 16 8 0 1817.06 1458.09 206.70 o 18 8 0 0.40 20.53 210.87 o 1 9 0 4479.91 4433.05 136.80 o 3 9 0 1422.24 1499.60 89.49 o 5 9 0 3771.76 3603.08 119.87 o 7 9 0 9.53 109.89 93.58 o 9 9 0 332.88 439.76 159.44 o 11 9 0 156.27 114.67 75.96 o 13 9 0 404.61 128.81 318.40 o 15 9 0 796.06 803.66 122.82 o 17 9 0 1437.85 1330.87 221.56 o 0 10 0 5340.92 5078.03 257.69 o 2 10 0 12454.89 12291.96 250.60 o 4 10 0 9406.95 9080.80 238.66 o 6 10 0 848.24 806.40 79.45 o 8 10 0 968.60 733.27 185.82 o 10 10 0 214.63 273.31 66.98 o 12 10 0 1226.33 1326.87 101.37 o 14 10 0 4992.22 5042.07 1113.63 o 16 10 0 416.43 257.19 138.82 o 18 10 0 66.85 883.09 729.75 o 1 11 0 3028.96 2986.86 152.77 o 3 11 0 3662.20 3568.53 121.67 o 5 11 0 1408.52 1445.75 118.45 o 7 11 0 9849.03 7655.61 1713.00 o 9 11 0 2010.16 2018.96 145.31 o 11 11 0 70.69 126.48 74.17 o 13 11 0 5454.79 5475.35 1137.54 o 15 11 0 17.11 7.86 93.06 o 17 11 0 7.39 515.28 379.94 o 0 12 0 3956.01 4160.19 272.41 o 2 12 0 4500.86 4098.56 327.76 o 4 12 0 1422.93 1522.51 200.62 o 6 12 0 55.80 117.80 83.54 o 8 12 0 278.25 417.63 82.84 o 10 12 0 700.10 536.18 109.91 o 12 12 0 8.61 34.38 114.43 o 14 12 0 4569.82 2663.26 1009.82 o 16 12 0 11.74 -223.15 381.14 o 1 13 0 5094.01 4732.35 180.01 o 3 13 0 1436.87 1582.96 93.98 o 5 13 0 2.79 -18.58 79.95 o 7 13 0 2801.60 2529.82 331.17 o 9 13 0 1589.39 1667.06 198.67 o 11 13 0 33.94 25.10 180.36 o 13 13 0 1046.91 1416.98 312.72 o 15 13 0 83.52 48.96 372.31 o 0 14 0 18196.78 21314.88 850.70 o 2 14 0 8212.58 7991.10 623.22 o 4 14 0 374.05 418.11 125.32 o 6 14 0 131.16 109.46 97.24 o 8 14 0 234.46 191.27 156.40 o 10 14 0 387.20 339.24 179.14 o 12 14 0 214.98 -4.77 308.50 o 14 14 0 1577.54 1249.10 693.33 o 1 15 0 5269.60 5412.77 374.36 o 3 15 0 815.77 708.19 124.71 o 5 15 0 658.25 441.94 163.27 o 7 15 0 483.78 181.25 211.19 o 9 15 0 436.14 534.48 332.83 o 11 15 0 1742.35 1242.52 255.88 o 13 15 0 14.16 462.13 290.82 o 0 16 0 127.06 387.07 164.07 o 2 16 0 2465.27 2433.05 204.25 o 4 16 0 155.32 355.72 120.65 o 6 16 0 2617.01 2914.40 239.04 o 8 16 0 76.35 -76.56 123.44 o 10 16 0 150.37 311.15 278.13 o 12 16 0 2.32 348.66 265.44 o 1 17 0 9213.44 10102.36 657.72 o 3 17 0 1228.94 1211.19 168.29 o 5 17 0 6.48 -110.93 152.24 o 7 17 0 711.79 750.09 202.42 o 9 17 0 66.18 251.60 272.71 o 11 17 0 69.10 20.75 297.48 o 0 18 0 4540.02 4773.46 1827.95 o 2 18 0 5.14 51.85 113.68 o 4 18 0 131.93 290.92 190.69 o 6 18 0 510.77 829.03 231.49 o 8 18 0 1011.76 441.43 240.28 o 10 18 0 59.86 -184.37 269.80 o 1 19 0 1353.36 1338.14 354.15 o 3 19 0 29.26 144.27 279.62 o 5 19 0 1009.93 817.58 338.95 o 7 19 0 3113.61 3373.50 692.77 o 9 19 0 608.14 620.00 439.72 o 0 20 0 1435.70 1329.29 820.38 o 2 20 0 756.91 579.18 336.54 o 4 20 0 737.57 660.56 405.02 o 6 20 0 212.62 306.72 371.16 o 1 21 0 129.86 369.50 369.50 o -19 1 1 1261.53 909.48 322.96 o -17 1 1 642.26 741.15 139.96 o -15 1 1 1267.04 1504.04 233.36 o -13 1 1 7073.42 6447.94 518.19 o -11 1 1 2235.40 2116.17 127.74 o -9 1 1 19335.52 19887.47 574.87 o -7 1 1 7546.97 7951.34 257.38 o -5 1 1 94793.72 94093.31 2206.01 o -3 1 1 6966.34 6797.30 174.78 o 3 1 1 1841.90 1853.85 65.20 o 5 1 1 258.45 395.86 63.03 o 7 1 1 6519.99 6909.74 184.16 o 9 1 1 4142.96 3776.44 163.02 o 11 1 1 33507.25 33321.04 1459.95 o 13 1 1 3356.28 3431.67 232.45 o 15 1 1 12.80 -14.28 80.90 o 17 1 1 498.56 431.99 121.67 o 19 1 1 1656.58 1535.53 273.30 o -20 2 1 32.53 204.29 353.53 o -18 2 1 502.35 454.81 172.67 o -16 2 1 2111.23 2154.65 210.12 o -14 2 1 309.25 392.43 125.83 o -12 2 1 12300.58 13012.01 584.13 o -10 2 1 1766.08 1690.58 124.70 o -8 2 1 17058.62 18268.40 473.19 o -6 2 1 1086.13 1171.93 85.34 o -4 2 1 2392.08 2664.24 102.48 o -2 2 1 18044.02 17462.29 533.18 o 2 2 1 5239.70 5396.22 243.75 o 4 2 1 4054.76 3607.70 121.96 o 6 2 1 13.68 -67.81 45.20 o 8 2 1 8875.32 8387.70 316.31 o 10 2 1 1623.41 1627.15 218.45 o 12 2 1 3858.71 3874.09 160.51 o 14 2 1 227.17 205.57 89.83 o 16 2 1 2026.42 2036.10 159.81 o 18 2 1 2371.65 2552.16 298.12 o 20 2 1 887.99 694.68 412.02 o -19 3 1 0.15 -115.12 170.01 o -17 3 1 114.14 510.32 166.86 o -15 3 1 1401.96 1458.29 172.71 o -13 3 1 5177.81 5307.64 269.41 o -11 3 1 377.35 260.67 94.12 o -9 3 1 1.95 -22.43 58.28 o -7 3 1 6863.06 6739.72 428.41 o -5 3 1 6456.39 7029.11 212.64 o -3 3 1 24098.84 23275.54 852.38 o -1 3 1 27382.95 25207.87 581.61 o 1 3 1 15911.47 14891.04 411.14 o 3 3 1 11392.32 10659.35 260.86 o 5 3 1 925.53 1333.59 173.02 o 7 3 1 425.21 550.68 153.05 o 9 3 1 134.24 30.69 74.43 o 11 3 1 24456.62 24232.44 844.34 o 13 3 1 166.06 106.93 89.83 o 15 3 1 16.67 71.99 98.39 o 17 3 1 79.80 -43.08 105.51 o 19 3 1 131.37 -176.18 465.66 o -20 4 1 11.85 136.00 221.73 o -18 4 1 26.67 69.88 182.12 o -16 4 1 968.82 1061.56 182.83 o -14 4 1 2.98 -10.86 116.78 o -12 4 1 7909.26 7766.57 298.54 o -10 4 1 1495.13 1494.31 114.78 o -8 4 1 2974.01 2695.13 130.97 o -6 4 1 7232.25 6684.65 548.74 o -4 4 1 15057.23 14786.71 387.93 o -2 4 1 27085.99 26506.25 584.84 o 0 4 1 11500.34 11409.14 216.22 o 2 4 1 11956.00 11782.85 253.34 o 4 4 1 4317.71 4061.78 170.07 o 6 4 1 1232.52 1133.93 91.22 o 8 4 1 22348.96 22134.20 625.07 o 10 4 1 79.50 -60.84 97.24 o 12 4 1 5366.83 5184.89 220.17 o 14 4 1 2588.68 2520.84 163.34 o 16 4 1 2539.76 2599.52 198.75 o 18 4 1 947.20 950.63 266.07 o -19 5 1 161.46 354.59 201.50 o -17 5 1 1458.35 1739.84 236.62 o -15 5 1 13.53 -82.63 128.90 o -13 5 1 6483.18 7319.89 310.40 o -11 5 1 10018.05 10210.64 329.88 o -9 5 1 1593.38 1454.77 105.73 o -7 5 1 7168.20 6818.25 629.61 o -5 5 1 123.23 110.51 55.21 o -3 5 1 9199.16 8922.90 233.95 o -1 5 1 6202.84 6123.47 121.75 o 1 5 1 27348.54 26434.67 495.94 o 3 5 1 19107.07 18681.05 894.92 o 5 5 1 7444.62 6080.89 263.08 o 7 5 1 2944.95 2114.06 1014.84 o 9 5 1 9194.81 8807.63 265.95 o 11 5 1 5658.76 5235.81 190.46 o 13 5 1 757.27 562.27 105.81 o 15 5 1 1201.89 914.93 112.73 o 17 5 1 81.81 29.53 128.19 o 19 5 1 269.80 263.80 293.60 o -18 6 1 974.08 1328.87 242.07 o -16 6 1 671.79 680.86 153.39 o -14 6 1 1379.95 1273.10 190.75 o -12 6 1 2954.37 3029.90 286.36 o -10 6 1 1404.92 1384.67 93.10 o -8 6 1 165.59 203.02 97.27 o -6 6 1 35152.69 35103.15 828.26 o -4 6 1 37071.00 35152.27 702.48 o -2 6 1 5917.34 5840.08 130.29 o 0 6 1 4548.61 4203.75 97.04 o 2 6 1 26574.36 29272.02 498.31 o 4 6 1 3720.59 3435.98 249.35 o 6 6 1 208.67 369.52 80.71 o 8 6 1 5386.58 5638.69 355.46 o 10 6 1 665.78 722.42 81.59 o 12 6 1 5158.03 4933.82 384.29 o 14 6 1 11047.39 11973.03 693.15 o 16 6 1 14734.73 16824.12 879.72 o 18 6 1 1.05 125.41 172.38 o -19 7 1 40.91 338.10 262.02 o -17 7 1 0.20 101.45 276.71 o -15 7 1 1529.80 1188.80 281.57 o -13 7 1 545.26 296.65 71.76 o -11 7 1 2108.95 2053.76 117.18 o -9 7 1 645.78 529.90 131.96 o -7 7 1 1767.53 1876.64 250.69 o -5 7 1 223.08 290.90 92.39 o -3 7 1 10421.55 10887.99 252.52 o -1 7 1 137.61 32.62 53.22 o 1 7 1 32.40 166.69 52.09 o 3 7 1 586.80 713.43 56.10 o 5 7 1 6032.03 6046.33 349.94 o 7 7 1 1053.89 1160.86 63.42 o 9 7 1 992.33 919.31 195.54 o 11 7 1 1285.30 701.10 183.21 o 13 7 1 4077.08 4187.13 250.71 o 15 7 1 592.79 689.47 170.98 o 17 7 1 625.57 831.99 191.32 o 19 7 1 39.87 -45.19 238.89 o -18 8 1 328.53 370.51 230.08 o -16 8 1 21.16 116.69 191.03 o -14 8 1 703.28 539.00 113.03 o -12 8 1 1.41 50.16 103.10 o -10 8 1 9023.74 9409.48 299.99 o -8 8 1 178.31 202.37 61.42 o -6 8 1 203.22 126.96 63.78 o -4 8 1 29958.92 29733.10 588.82 o -2 8 1 4472.33 4176.81 150.03 o 0 8 1 8832.08 8474.38 243.34 o 2 8 1 2818.69 2961.16 103.79 o 4 8 1 2909.14 3120.03 404.52 o 6 8 1 2280.51 2210.45 167.72 o 8 8 1 2722.66 2794.28 134.19 o 10 8 1 108.70 58.32 93.19 o 12 8 1 399.20 340.03 113.63 o 14 8 1 3658.09 2500.60 590.40 o 16 8 1 4450.13 5145.11 572.33 o 18 8 1 31.29 229.34 352.57 o -17 9 1 262.93 463.94 607.52 o -15 9 1 1480.02 963.98 227.65 o -13 9 1 189.12 254.40 81.82 o -11 9 1 4211.27 4647.93 262.83 o -9 9 1 1270.56 1078.91 129.87 o -7 9 1 199.12 245.05 59.08 o -5 9 1 2123.88 1979.88 94.30 o -3 9 1 15364.20 15431.06 311.52 o -1 9 1 4321.00 4353.11 125.85 o 1 9 1 2037.78 2070.87 111.07 o 3 9 1 169.59 188.82 47.28 o 5 9 1 9904.44 10668.52 360.03 o 7 9 1 9.03 -29.33 32.83 o 9 9 1 1425.52 1631.44 182.16 o 11 9 1 160.00 147.21 50.35 o 13 9 1 6853.09 7652.88 336.09 o 15 9 1 1963.37 1945.75 290.11 o -18 10 1 0.31 -249.41 729.75 o -16 10 1 202.17 146.65 309.95 o -14 10 1 1188.38 904.69 182.68 o -12 10 1 6084.38 5366.30 1194.11 o -10 10 1 1055.68 809.37 116.79 o -8 10 1 1794.62 1807.67 197.53 o -6 10 1 105.33 141.75 105.89 o -4 10 1 110.11 56.95 62.80 o -2 10 1 2393.31 2480.21 150.29 o 0 10 1 104.48 34.18 65.90 o 2 10 1 5143.71 5040.33 234.38 o 4 10 1 3008.58 3172.07 374.72 o 6 10 1 3437.24 3474.78 260.22 o 8 10 1 6691.66 6596.58 257.53 o 10 10 1 248.12 214.84 52.82 o 12 10 1 756.55 690.73 82.25 o 14 10 1 467.13 59.12 290.02 o 16 10 1 587.42 504.57 376.70 o -17 11 1 262.34 -165.81 491.44 o -15 11 1 113.49 -52.12 154.24 o -13 11 1 0.15 -90.98 83.26 o -11 11 1 2373.85 1924.79 312.96 o -9 11 1 574.29 591.58 104.92 o -7 11 1 1862.74 1793.68 109.13 o -5 11 1 6.07 2.47 55.99 o -3 11 1 17883.37 18108.80 827.51 o -1 11 1 2853.28 2854.57 108.79 o 1 11 1 1645.68 1673.51 77.40 o 3 11 1 1354.45 1446.10 113.51 o 5 11 1 232.23 90.05 53.52 o 7 11 1 372.82 324.37 108.04 o 9 11 1 1873.63 1729.16 223.22 o 11 11 1 305.75 326.31 220.58 o 13 11 1 5380.63 6322.13 643.36 o 15 11 1 916.42 1004.95 280.93 o 17 11 1 145.31 -676.18 559.79 o -16 12 1 331.45 -505.25 574.16 o -14 12 1 253.33 -77.58 121.62 o -12 12 1 12739.77 14530.81 656.63 o -10 12 1 127.50 90.77 72.71 o -8 12 1 904.91 837.05 130.42 o -6 12 1 10403.72 10997.57 388.75 o -4 12 1 48.10 11.39 64.44 o -2 12 1 451.44 574.78 96.52 o 0 12 1 80.61 248.88 63.46 o 2 12 1 3816.98 3698.36 173.61 o 4 12 1 11098.91 11711.07 1483.66 o 6 12 1 4.90 16.33 99.36 o 8 12 1 14239.73 15844.01 621.35 o 10 12 1 2938.96 3002.32 327.07 o 12 12 1 0.84 -88.68 416.73 o 14 12 1 2.27 107.58 203.69 o 16 12 1 26.84 10.16 453.31 o -15 13 1 31.85 -453.50 381.50 o -13 13 1 754.69 447.85 232.95 o -11 13 1 3313.28 3448.62 200.93 o -9 13 1 10118.57 8797.40 1579.17 o -7 13 1 159.15 82.82 93.79 o -5 13 1 13319.40 12963.75 1151.85 o -3 13 1 522.67 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