#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180980 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206044.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_2206044_Fobs loop_ _publ_author_name 'Fu, Xu-Cheng' 'Li, Ming-Tian' 'Wang, Cheng-Gang' _publ_section_title ; cis-Dichlorobis(1,10-phenanthroline)iron(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1221 _journal_page_last m1222 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.126 _cell_angle_gamma 90.000 _cell_length_a 10.1699 _cell_length_b 16.8835 _cell_length_c 12.4898 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file om6242Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050113am in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.35 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 690.66 635.01 32.67 o 4 0 0 8020.86 8077.32 251.05 o 6 0 0 16350.86 16446.79 475.30 o 8 0 0 1141.65 949.94 58.55 o 10 0 0 577.89 495.72 74.06 o 12 0 0 216.54 292.80 73.16 o 1 1 0 104.58 120.83 9.20 o 2 1 0 991.10 891.20 29.28 o 3 1 0 202.12 220.28 12.27 o 4 1 0 929.94 886.31 45.17 o 5 1 0 5720.18 5759.99 156.79 o 6 1 0 2766.23 2772.51 71.65 o 7 1 0 25.23 22.48 11.60 o 8 1 0 587.07 583.74 39.42 o 9 1 0 587.38 520.07 39.49 o 10 1 0 12.58 7.66 28.29 o 11 1 0 153.92 165.40 42.10 o 12 1 0 118.40 104.92 45.90 o 0 2 0 41951.00 41915.39 1412.17 o 1 2 0 286.82 262.17 12.42 o 2 2 0 4867.77 4186.42 225.29 o 3 2 0 1490.67 1561.49 70.34 o 4 2 0 66.48 37.42 9.93 o 5 2 0 575.45 523.91 23.59 o 6 2 0 6797.48 6357.52 169.30 o 7 2 0 614.59 684.26 31.68 o 8 2 0 322.92 356.49 33.13 o 9 2 0 328.45 337.75 34.06 o 10 2 0 481.89 445.86 51.14 o 11 2 0 66.45 57.20 36.43 o 12 2 0 32.40 44.65 42.38 o 1 3 0 246.44 237.63 13.32 o 2 3 0 140140.53 148626.08 4200.48 o 3 3 0 14580.17 14832.65 428.36 o 4 3 0 2489.39 2529.48 104.21 o 5 3 0 2046.74 1879.76 82.59 o 6 3 0 1801.02 1700.73 62.29 o 7 3 0 4.02 42.97 16.81 o 8 3 0 2665.30 2556.97 116.98 o 9 3 0 258.04 233.10 31.09 o 10 3 0 6.96 36.99 24.42 o 11 3 0 549.54 507.93 107.63 o 12 3 0 44.78 84.47 100.48 o 0 4 0 419.42 414.54 32.74 o 1 4 0 1413.61 1386.15 31.86 o 2 4 0 3481.17 3165.73 98.14 o 3 4 0 20971.75 23080.73 662.00 o 4 4 0 10373.71 10793.31 317.73 o 5 4 0 8.34 32.11 17.62 o 6 4 0 202.22 257.97 32.10 o 7 4 0 329.09 308.31 28.92 o 8 4 0 16.64 49.30 19.52 o 9 4 0 1.36 51.27 22.40 o 10 4 0 501.78 435.72 42.58 o 11 4 0 241.19 239.63 47.85 o 12 4 0 9.57 14.53 39.85 o 1 5 0 548.23 480.27 15.14 o 2 5 0 16233.90 16449.51 405.30 o 3 5 0 40.46 51.82 12.51 o 4 5 0 10915.92 11161.77 328.94 o 5 5 0 6177.57 5662.98 176.03 o 6 5 0 504.90 633.81 48.75 o 7 5 0 98.44 114.64 22.04 o 8 5 0 3213.61 3011.66 108.63 o 9 5 0 109.17 190.98 36.52 o 10 5 0 15.45 37.04 26.77 o 11 5 0 230.64 262.15 48.00 o 12 5 0 94.77 93.43 56.15 o 0 6 0 200.97 172.33 26.14 o 1 6 0 1097.38 1005.25 26.29 o 2 6 0 1186.12 1144.63 36.55 o 3 6 0 4725.08 4428.69 138.42 o 4 6 0 19917.21 19740.72 571.88 o 5 6 0 4931.97 4532.98 146.19 o 6 6 0 83.44 114.72 22.76 o 7 6 0 84.29 73.05 20.16 o 8 6 0 22.85 39.70 21.10 o 9 6 0 756.55 758.38 61.97 o 10 6 0 37.34 36.19 36.57 o 11 6 0 463.33 446.63 46.98 o 12 6 0 5.62 17.40 41.43 o 1 7 0 4480.96 4375.82 94.39 o 2 7 0 11197.22 11457.94 259.40 o 3 7 0 11.59 36.09 8.94 o 4 7 0 1887.53 1870.01 70.14 o 5 7 0 3649.10 3609.28 144.60 o 6 7 0 119.99 163.30 25.52 o 7 7 0 2.28 24.32 22.62 o 8 7 0 135.23 136.83 44.50 o 9 7 0 155.17 166.59 41.75 o 10 7 0 0.69 21.24 37.05 o 11 7 0 17.60 111.50 31.80 o 12 7 0 220.77 258.55 51.89 o 0 8 0 4216.68 3723.98 116.12 o 1 8 0 1473.52 1323.26 34.58 o 2 8 0 145.84 215.00 19.25 o 3 8 0 4182.74 3393.80 111.84 o 4 8 0 288.76 260.96 25.29 o 5 8 0 5.87 14.93 16.55 o 6 8 0 3217.24 3174.36 112.93 o 7 8 0 5823.92 5118.84 169.82 o 8 8 0 272.76 253.39 34.63 o 9 8 0 1024.08 847.67 106.91 o 10 8 0 123.73 97.80 42.03 o 11 8 0 89.36 151.99 47.28 o 12 8 0 79.81 130.29 74.22 o 1 9 0 3119.04 3038.81 69.73 o 2 9 0 53.10 33.90 11.47 o 3 9 0 290.90 282.94 19.89 o 4 9 0 74.93 90.98 22.41 o 5 9 0 267.56 234.57 28.16 o 6 9 0 2084.25 1791.12 75.46 o 7 9 0 213.88 188.49 31.13 o 8 9 0 1274.31 1121.01 62.04 o 9 9 0 112.94 187.80 40.11 o 10 9 0 2.23 40.51 39.06 o 11 9 0 59.42 41.38 45.19 o 0 10 0 16940.64 16911.82 492.09 o 1 10 0 6027.00 5509.22 120.31 o 2 10 0 199.06 200.29 15.53 o 3 10 0 318.28 341.55 31.16 o 4 10 0 761.12 701.89 40.90 o 5 10 0 167.43 186.87 27.93 o 6 10 0 1978.24 1907.03 80.62 o 7 10 0 4367.78 3876.10 138.77 o 8 10 0 2.16 28.77 32.78 o 9 10 0 19.04 21.48 29.11 o 10 10 0 74.10 146.98 45.57 o 11 10 0 7.60 102.11 46.23 o 1 11 0 2891.53 2653.00 64.46 o 2 11 0 301.47 369.32 24.51 o 3 11 0 87.82 107.90 18.71 o 4 11 0 0.86 11.75 19.37 o 5 11 0 2574.65 2623.72 100.18 o 6 11 0 0.08 -25.01 22.62 o 7 11 0 177.98 239.02 36.03 o 8 11 0 23.68 48.42 28.89 o 9 11 0 1124.65 1053.89 66.71 o 10 11 0 306.41 247.65 51.90 o 11 11 0 713.34 683.81 73.78 o 0 12 0 0.07 -9.93 15.79 o 1 12 0 1018.16 942.04 31.46 o 2 12 0 470.19 472.30 28.04 o 3 12 0 184.05 210.67 26.57 o 4 12 0 22.54 13.53 20.99 o 5 12 0 0.10 28.40 26.14 o 6 12 0 335.09 304.49 39.63 o 7 12 0 570.69 520.41 47.06 o 8 12 0 117.01 118.94 53.94 o 9 12 0 51.20 93.91 35.05 o 10 12 0 145.98 159.99 40.94 o 1 13 0 1884.61 1637.23 50.21 o 2 13 0 1211.94 1172.44 45.87 o 3 13 0 860.24 819.52 38.58 o 4 13 0 100.76 70.88 25.35 o 5 13 0 1743.70 1719.38 78.09 o 6 13 0 3.03 46.27 27.49 o 7 13 0 168.83 141.34 52.51 o 8 13 0 309.39 290.86 43.58 o 9 13 0 988.78 939.10 115.33 o 10 13 0 30.59 55.16 36.84 o 0 14 0 1111.52 1032.06 49.80 o 1 14 0 4.61 -7.61 12.64 o 2 14 0 9.34 -6.19 15.42 o 3 14 0 1393.80 1506.70 123.34 o 4 14 0 457.90 486.30 42.80 o 5 14 0 78.68 102.23 30.95 o 6 14 0 501.39 560.30 65.04 o 7 14 0 21.91 67.43 32.45 o 8 14 0 4.50 78.02 34.65 o 9 14 0 317.08 434.08 60.41 o 10 14 0 154.05 128.29 56.60 o 1 15 0 319.44 279.97 24.07 o 2 15 0 138.07 98.57 23.24 o 3 15 0 359.91 372.32 37.29 o 4 15 0 20.03 -11.36 26.74 o 5 15 0 777.87 714.83 54.26 o 6 15 0 36.87 65.39 30.80 o 7 15 0 35.50 83.25 34.98 o 8 15 0 9.79 -14.93 35.55 o 9 15 0 166.91 179.33 43.55 o 0 16 0 2.88 35.65 22.64 o 1 16 0 122.55 137.80 40.38 o 2 16 0 108.59 139.15 31.47 o 3 16 0 1576.44 1507.27 79.89 o 4 16 0 119.44 181.18 34.90 o 5 16 0 111.60 133.26 32.93 o 6 16 0 20.87 -17.27 30.23 o 7 16 0 171.43 223.06 42.56 o 8 16 0 9.86 47.92 39.86 o 1 17 0 2.69 21.76 25.91 o 2 17 0 345.25 283.66 35.68 o 3 17 0 73.42 124.37 29.40 o 4 17 0 24.16 22.89 27.78 o 5 17 0 27.32 15.58 30.28 o 6 17 0 55.76 40.10 35.10 o 7 17 0 21.73 53.48 46.46 o 8 17 0 192.73 212.41 92.88 o 0 18 0 38.42 85.66 43.96 o 1 18 0 486.15 486.98 51.33 o 2 18 0 157.78 240.65 48.01 o 3 18 0 507.70 588.44 117.80 o 4 18 0 26.64 89.56 42.35 o 5 18 0 0.77 44.78 63.98 o 6 18 0 1.49 -37.64 43.36 o 7 18 0 357.06 331.29 79.94 o 1 19 0 21.03 60.00 32.38 o 2 19 0 328.34 328.32 68.95 o 3 19 0 12.51 79.15 43.78 o 4 19 0 131.18 232.90 51.00 o 5 19 0 104.59 215.51 51.47 o 6 19 0 14.89 66.89 76.32 o 0 20 0 285.16 274.28 64.13 o 1 20 0 49.42 27.40 46.22 o 2 20 0 2.25 10.54 45.16 o 3 20 0 13.84 92.88 54.65 o 4 20 0 2.84 8.19 41.35 o 5 20 0 6.31 15.20 80.54 o 1 21 0 214.50 252.45 64.43 o 2 21 0 93.78 55.70 55.25 o 3 21 0 12.30 51.63 52.54 o -11 0 1 47.67 24.54 49.68 o -9 0 1 990.54 970.97 91.08 o -7 0 1 6509.14 5997.07 231.65 o -5 0 1 981.56 946.05 44.45 o -3 0 1 8758.85 10297.48 808.84 o 1 0 1 34878.88 35242.53 1244.44 o 3 0 1 22.37 21.20 6.76 o 5 0 1 177.77 203.75 19.96 o 7 0 1 3142.57 3112.90 130.60 o 9 0 1 1.26 60.22 42.60 o 11 0 1 43.19 10.84 43.81 o -12 1 1 4.24 48.48 39.72 o -11 1 1 690.38 619.26 61.12 o -10 1 1 29.01 53.73 30.28 o -9 1 1 44.81 89.53 23.72 o -8 1 1 20.71 26.27 17.19 o -7 1 1 1226.83 1158.49 42.48 o -6 1 1 365.80 335.39 31.29 o -5 1 1 5478.83 5280.50 172.46 o -4 1 1 1153.86 1262.42 39.03 o -3 1 1 39.62 57.96 8.23 o -2 1 1 24425.65 26579.57 941.03 o -1 1 1 8028.02 10075.60 342.97 o 0 1 1 830.79 713.08 24.86 o 1 1 1 25151.36 26011.18 647.73 o 2 1 1 2068.29 1922.47 59.14 o 3 1 1 747.78 701.44 24.61 o 4 1 1 28.29 28.69 7.33 o 5 1 1 15527.20 14980.26 337.51 o 6 1 1 83.64 111.43 13.42 o 7 1 1 2.35 40.87 30.05 o 8 1 1 300.18 311.89 31.20 o 9 1 1 945.16 830.72 60.74 o 10 1 1 36.89 17.66 31.21 o 11 1 1 647.16 624.01 62.90 o 12 1 1 14.64 23.53 40.73 o -12 2 1 444.88 378.61 101.54 o -11 2 1 10.07 39.76 46.67 o -10 2 1 154.65 150.15 37.09 o -9 2 1 43.62 41.33 21.47 o -8 2 1 292.19 297.96 37.11 o -7 2 1 122.36 120.42 15.64 o -6 2 1 589.99 490.81 24.31 o -5 2 1 13.96 19.19 8.47 o -4 2 1 237.14 278.08 15.61 o -3 2 1 8133.85 8885.14 265.84 o -2 2 1 1373.50 1327.14 44.21 o -1 2 1 4061.86 3707.82 78.91 o 0 2 1 2789.16 2469.36 156.18 o 1 2 1 9994.47 10134.95 250.09 o 2 2 1 124.53 147.33 26.55 o 3 2 1 4404.73 4210.29 207.31 o 4 2 1 275.60 329.23 25.49 o 5 2 1 361.67 394.13 29.50 o 6 2 1 1947.12 1703.16 49.41 o 7 2 1 1649.82 1437.89 50.58 o 8 2 1 239.95 236.72 29.00 o 9 2 1 124.31 150.11 26.35 o 10 2 1 309.70 268.19 43.32 o 11 2 1 105.86 119.56 68.19 o 12 2 1 46.72 125.47 45.40 o -12 3 1 0.15 45.48 40.64 o -11 3 1 1.77 34.65 49.38 o -10 3 1 111.31 109.61 27.21 o -9 3 1 685.29 669.34 54.92 o -8 3 1 3.63 17.41 21.11 o -7 3 1 15.87 48.64 16.22 o -6 3 1 787.97 788.64 31.60 o -5 3 1 2758.65 2638.11 80.72 o -4 3 1 0.76 22.49 6.73 o -3 3 1 1556.38 1483.15 51.45 o -2 3 1 5758.59 5714.17 144.19 o -1 3 1 1852.16 1924.46 42.79 o 0 3 1 75.88 81.83 6.46 o 1 3 1 3579.13 3376.59 101.41 o 2 3 1 18457.22 20525.97 588.31 o 3 3 1 9074.41 9333.58 274.21 o 4 3 1 644.31 695.17 41.93 o 5 3 1 2312.05 2221.84 78.38 o 6 3 1 16.10 20.21 12.34 o 7 3 1 194.38 219.65 21.71 o 8 3 1 485.83 551.16 39.02 o 9 3 1 1074.65 1010.83 52.76 o 10 3 1 12.45 -0.05 69.62 o 11 3 1 33.43 72.23 37.83 o 12 3 1 24.27 -5.31 81.14 o -12 4 1 151.81 128.15 45.76 o -11 4 1 7.48 20.13 35.23 o -10 4 1 751.09 695.64 49.14 o -9 4 1 1959.68 1739.37 124.80 o -8 4 1 9.74 1.46 19.70 o -7 4 1 67.32 56.33 18.50 o -6 4 1 22.96 15.18 11.76 o -5 4 1 8.32 14.96 11.42 o -4 4 1 5983.34 5898.18 178.62 o -3 4 1 34150.95 36348.61 1032.55 o -2 4 1 397.51 333.57 16.61 o -1 4 1 538.39 505.05 18.45 o 0 4 1 13257.80 12671.94 385.82 o 1 4 1 38.17 61.57 6.24 o 2 4 1 449.85 412.05 17.71 o 3 4 1 40189.55 40797.13 1163.50 o 4 4 1 6990.09 7280.89 218.74 o 5 4 1 500.48 525.43 41.46 o 6 4 1 578.89 609.32 36.20 o 7 4 1 3450.53 3321.09 115.02 o 8 4 1 92.00 132.89 25.00 o 9 4 1 765.91 766.64 48.82 o 10 4 1 602.68 622.96 48.86 o 11 4 1 408.34 412.44 57.10 o 12 4 1 7.90 19.38 39.52 o -12 5 1 293.01 293.51 96.80 o -11 5 1 6.51 5.96 28.59 o -10 5 1 79.57 106.17 38.85 o -9 5 1 77.77 106.92 33.00 o -8 5 1 167.19 169.86 25.90 o -7 5 1 241.22 259.53 48.18 o -6 5 1 78.62 101.85 18.15 o -5 5 1 6107.25 6438.21 197.13 o -4 5 1 410.58 383.06 31.00 o -3 5 1 227.11 243.47 19.03 o -2 5 1 2595.95 2320.26 60.05 o -1 5 1 4001.28 3861.16 81.93 o 0 5 1 493.75 435.22 17.34 o 1 5 1 205.04 183.35 11.41 o 2 5 1 4.40 8.70 7.10 o 3 5 1 7354.44 7413.88 222.83 o 4 5 1 534.21 563.86 32.69 o 5 5 1 4.75 40.01 16.33 o 6 5 1 220.75 296.72 36.40 o 7 5 1 84.83 112.06 26.48 o 8 5 1 622.93 633.93 43.98 o 9 5 1 267.05 280.59 33.99 o 10 5 1 18.61 71.86 28.52 o 11 5 1 17.97 42.76 39.81 o 12 5 1 76.93 85.52 45.61 o -12 6 1 85.94 146.37 47.38 o -11 6 1 146.30 180.13 45.74 o -10 6 1 744.99 711.47 65.49 o -9 6 1 510.72 495.85 100.33 o -8 6 1 252.15 197.15 43.94 o -7 6 1 112.76 163.41 23.99 o -6 6 1 1.19 11.78 14.91 o -5 6 1 184.92 175.42 37.25 o -4 6 1 2063.20 1567.32 59.18 o -3 6 1 19922.93 21222.71 523.36 o -2 6 1 2175.77 1952.07 49.73 o -1 6 1 54.83 58.36 6.89 o 0 6 1 1345.13 1355.80 35.85 o 1 6 1 2614.92 2411.91 60.06 o 2 6 1 1122.46 1060.54 35.17 o 3 6 1 10550.03 10531.44 311.78 o 4 6 1 148.79 185.95 22.57 o 5 6 1 2089.91 1953.11 74.54 o 6 6 1 24.03 31.09 17.20 o 7 6 1 1415.94 1368.37 78.23 o 8 6 1 6.65 29.73 23.04 o 9 6 1 235.81 259.50 44.51 o 10 6 1 92.64 155.68 39.39 o 11 6 1 277.72 269.86 39.83 o 12 6 1 15.15 -2.50 41.06 o -12 7 1 159.57 240.12 43.63 o -11 7 1 456.49 455.58 74.89 o -10 7 1 177.41 189.48 46.52 o -9 7 1 66.31 33.82 50.83 o -8 7 1 514.04 605.41 44.22 o -7 7 1 126.48 135.61 23.65 o -6 7 1 1990.99 1706.13 68.98 o -5 7 1 130.29 106.12 19.33 o -4 7 1 1525.81 1190.13 49.20 o -3 7 1 4.20 12.44 7.36 o -2 7 1 4639.02 4128.13 98.45 o -1 7 1 4602.34 4213.47 90.71 o 0 7 1 59.08 77.63 8.69 o 1 7 1 99.87 108.40 9.00 o 2 7 1 9892.60 9827.26 248.24 o 3 7 1 9.12 8.14 11.08 o 4 7 1 388.89 402.81 30.93 o 5 7 1 7627.13 7534.55 232.56 o 6 7 1 1898.04 1871.57 75.55 o 7 7 1 1.12 2.26 19.89 o 8 7 1 2571.03 2449.73 120.58 o 9 7 1 234.44 262.23 50.88 o 10 7 1 131.93 141.48 33.30 o 11 7 1 110.01 142.84 36.72 o 12 7 1 168.24 152.34 71.05 o -12 8 1 9.92 110.08 82.19 o -11 8 1 27.38 9.29 41.55 o -10 8 1 384.96 420.73 58.19 o -9 8 1 220.40 152.76 31.43 o -8 8 1 424.62 410.97 41.76 o -7 8 1 337.82 324.60 67.21 o -6 8 1 224.14 214.17 27.65 o -5 8 1 151.79 147.39 22.05 o -4 8 1 454.56 475.01 31.37 o -3 8 1 1556.93 1523.18 48.49 o -2 8 1 537.32 624.02 22.27 o -1 8 1 759.72 649.08 21.46 o 0 8 1 3736.70 3715.93 88.85 o 1 8 1 1056.87 1041.66 29.21 o 2 8 1 463.61 527.31 21.09 o 3 8 1 108.22 111.79 14.06 o 4 8 1 81.27 68.31 18.56 o 5 8 1 174.12 222.76 29.99 o 6 8 1 262.84 245.85 30.92 o 7 8 1 282.83 356.56 38.35 o 8 8 1 212.21 234.32 34.53 o 9 8 1 7.04 -1.69 26.04 o 10 8 1 24.11 42.69 39.90 o 11 8 1 8.34 32.87 32.72 o -11 9 1 439.69 596.96 68.56 o -10 9 1 113.35 220.23 46.93 o -9 9 1 7.69 8.52 27.31 o -8 9 1 2180.78 2064.66 87.49 o -7 9 1 351.31 322.39 35.52 o -6 9 1 458.64 460.51 36.98 o -5 9 1 1140.07 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