#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:11:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181150 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/29/2222995.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_2222995_Fobs loop_ _publ_author_name 'Li, Hong Liang' _publ_section_title ; Dichloridobis(2-dimethylamino-1,10-phenanthroline)cadmium(II) ; _journal_coeditor_code BT5029 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1150 _journal_volume 65 _journal_year 2009 _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 110.343 _cell_angle_gamma 90.000 _cell_length_a 17.1608 _cell_length_b 9.3572 _cell_length_c 16.8050 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file bt5029Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 80626cm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 435.66 _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 2 0 0 101729.44 98172.38 1571.71 o 4 0 0 7437.57 8261.02 117.86 o 6 0 0 40412.95 40379.33 522.45 o 8 0 0 13068.10 13161.44 203.88 o 10 0 0 7262.03 6575.46 117.28 o 12 0 0 5354.20 5196.25 105.47 o 14 0 0 695.22 659.47 46.54 o 16 0 0 3863.34 3907.08 124.55 o 18 0 0 3480.04 3680.72 128.33 o 20 0 0 221.51 212.81 55.05 o 1 1 0 45952.05 47649.18 584.67 o 3 1 0 2249.82 2506.03 44.45 o 5 1 0 14244.17 14527.88 141.57 o 7 1 0 1590.08 1518.10 27.67 o 9 1 0 2132.36 2210.93 38.49 o 11 1 0 251.61 231.79 16.97 o 13 1 0 3030.69 2939.53 66.69 o 15 1 0 791.53 805.57 37.19 o 17 1 0 68.14 90.66 22.22 o 19 1 0 0.60 0.91 21.32 o 0 2 0 45564.31 50678.31 766.07 o 2 2 0 28447.11 30077.90 376.46 o 4 2 0 10716.25 11052.87 152.42 o 6 2 0 4760.17 4815.55 70.61 o 8 2 0 6790.03 7173.80 102.04 o 10 2 0 6722.01 6793.61 103.15 o 12 2 0 2290.74 2203.97 62.62 o 14 2 0 2634.99 2450.54 83.93 o 16 2 0 1964.06 1990.43 68.64 o 18 2 0 344.05 403.28 51.08 o 20 2 0 276.55 310.79 56.91 o 1 3 0 100.08 53.95 6.27 o 3 3 0 19989.84 20721.17 318.48 o 5 3 0 1212.77 1031.15 30.11 o 7 3 0 1085.85 982.98 33.02 o 9 3 0 1971.01 1892.58 43.09 o 11 3 0 1203.54 1134.68 42.43 o 13 3 0 8025.23 7280.68 365.10 o 15 3 0 6346.31 6308.04 173.22 o 17 3 0 47.89 37.32 23.44 o 19 3 0 140.36 226.98 42.34 o 0 4 0 418.59 403.60 23.26 o 2 4 0 3549.10 3641.52 72.93 o 4 4 0 64290.11 71214.83 768.78 o 6 4 0 24241.50 25487.92 339.43 o 8 4 0 2807.39 2880.30 68.92 o 10 4 0 346.42 373.50 25.99 o 12 4 0 4555.82 4575.78 158.43 o 14 4 0 106.48 114.35 32.95 o 16 4 0 33.57 83.62 27.60 o 18 4 0 19.81 28.36 23.35 o 1 5 0 19004.66 19713.94 234.05 o 3 5 0 10401.79 11531.86 149.51 o 5 5 0 14547.03 15554.93 194.18 o 7 5 0 8548.33 8198.40 174.01 o 9 5 0 6133.98 5767.94 146.50 o 11 5 0 7961.86 8063.16 297.54 o 13 5 0 1795.68 1572.26 126.82 o 15 5 0 685.39 720.71 63.54 o 17 5 0 3194.89 3216.00 128.53 o 0 6 0 1629.65 1562.53 131.78 o 2 6 0 111.95 92.03 12.37 o 4 6 0 308.92 320.09 21.11 o 6 6 0 108.36 100.98 12.90 o 8 6 0 948.07 850.89 92.38 o 10 6 0 76.24 133.19 27.59 o 12 6 0 56.71 43.90 23.55 o 14 6 0 15.13 42.36 23.19 o 16 6 0 326.29 355.35 50.48 o 1 7 0 2227.12 2034.15 59.95 o 3 7 0 2874.92 2757.66 135.14 o 5 7 0 310.42 336.26 31.79 o 7 7 0 3948.18 3924.56 94.43 o 9 7 0 10720.21 10421.92 188.12 o 11 7 0 3200.83 3024.15 112.96 o 13 7 0 571.32 665.34 62.22 o 15 7 0 1010.68 997.30 78.45 o 0 8 0 12569.58 13525.27 435.21 o 2 8 0 120.33 131.80 20.75 o 4 8 0 7975.47 7677.48 146.71 o 6 8 0 997.47 1000.49 45.24 o 8 8 0 880.61 883.41 44.70 o 10 8 0 792.34 683.67 67.54 o 12 8 0 659.84 662.90 63.54 o 14 8 0 1337.77 1423.94 114.74 o 1 9 0 3097.94 2964.81 101.52 o 3 9 0 832.12 841.65 42.50 o 5 9 0 734.63 783.63 42.04 o 7 9 0 766.22 768.74 56.05 o 9 9 0 400.70 371.40 46.49 o 11 9 0 624.45 667.69 63.09 o 13 9 0 961.25 1166.79 96.98 o 0 10 0 316.77 326.77 56.39 o 2 10 0 1351.15 1307.03 69.09 o 4 10 0 3821.28 3947.14 227.72 o 6 10 0 2835.76 2795.81 108.39 o 8 10 0 788.87 796.92 65.40 o 10 10 0 813.00 786.77 68.85 o 1 11 0 144.51 172.33 32.44 o 3 11 0 185.82 239.19 55.15 o 5 11 0 1.51 33.05 30.36 o 7 11 0 139.44 126.00 44.00 o -19 1 1 1226.34 1383.22 63.26 o -17 1 1 2335.84 2345.41 107.44 o -15 1 1 4052.16 3935.64 97.06 o -13 1 1 6178.09 5787.46 102.23 o -11 1 1 7885.91 7911.95 105.74 o -9 1 1 18690.93 19327.52 210.49 o -7 1 1 16967.00 17054.37 182.55 o -5 1 1 23.09 35.78 6.33 o -3 1 1 25660.81 27425.56 303.17 o -1 1 1 48300.44 51025.88 629.49 o 1 1 1 4114.08 4633.57 58.13 o 3 1 1 11943.65 12362.90 130.35 o 5 1 1 997.17 930.64 21.68 o 7 1 1 11216.28 11245.58 118.81 o 9 1 1 39387.47 41838.84 393.11 o 11 1 1 13168.55 12982.55 341.02 o 13 1 1 1838.70 1775.54 44.61 o 15 1 1 2561.29 2462.17 65.11 o 17 1 1 2851.01 2989.46 90.08 o 19 1 1 1855.17 1955.69 105.13 o -20 2 1 213.70 190.30 56.80 o -18 2 1 246.30 276.00 41.70 o -16 2 1 9.27 8.83 21.29 o -14 2 1 4254.11 3954.55 94.95 o -12 2 1 8089.13 7780.55 194.48 o -10 2 1 774.60 731.36 25.55 o -8 2 1 176.71 174.93 12.64 o -6 2 1 16365.60 17369.44 266.47 o -4 2 1 47565.67 49474.59 611.53 o -2 2 1 6.92 13.57 5.07 o 0 2 1 6903.53 8104.24 96.16 o 2 2 1 6655.36 7277.70 101.63 o 4 2 1 29039.68 29953.50 379.59 o 6 2 1 10680.51 11487.65 144.36 o 8 2 1 19.86 17.60 6.75 o 10 2 1 573.34 559.81 24.19 o 12 2 1 5981.18 5896.93 99.80 o 14 2 1 1892.33 1946.62 65.74 o 16 2 1 6.88 3.24 19.11 o 18 2 1 61.96 87.69 28.49 o -19 3 1 710.42 749.13 69.74 o -17 3 1 2162.15 2201.70 155.43 o -15 3 1 2674.16 2758.13 80.52 o -13 3 1 3079.35 3047.02 79.51 o -11 3 1 1688.84 1626.67 51.41 o -9 3 1 473.36 505.12 20.67 o -7 3 1 2518.52 2641.79 47.92 o -5 3 1 13217.48 13774.02 210.34 o -3 3 1 23311.84 23321.37 301.20 o -1 3 1 2977.53 2802.27 44.15 o 1 3 1 4269.44 4427.28 61.45 o 3 3 1 20743.66 21787.98 423.40 o 5 3 1 2968.90 2949.84 57.47 o 7 3 1 3345.47 3329.37 58.28 o 9 3 1 3402.69 3434.05 140.47 o 11 3 1 1480.93 1388.14 47.30 o 13 3 1 7072.52 7017.74 289.69 o 15 3 1 5197.53 5183.15 154.22 o 17 3 1 115.43 110.55 30.77 o 19 3 1 160.07 139.53 35.85 o -18 4 1 467.23 521.15 59.29 o -16 4 1 727.56 824.84 127.24 o -14 4 1 2526.22 2499.83 99.18 o -12 4 1 4270.35 3890.72 90.98 o -10 4 1 4290.04 4268.80 106.42 o -8 4 1 5750.84 6033.78 117.81 o -6 4 1 13878.59 14766.95 211.44 o -4 4 1 23820.11 24888.53 286.42 o -2 4 1 17122.38 17654.13 207.65 o 0 4 1 16013.98 17258.46 202.83 o 2 4 1 16782.14 17395.24 204.26 o 4 4 1 18568.96 19047.12 224.11 o 6 4 1 10601.65 10684.79 234.14 o 8 4 1 3874.99 3825.56 67.85 o 10 4 1 4234.98 4298.51 121.81 o 12 4 1 5690.10 5735.34 155.40 o 14 4 1 2465.03 2303.83 96.11 o 16 4 1 828.93 842.05 68.20 o 18 4 1 786.97 734.06 69.89 o -17 5 1 719.40 659.66 65.99 o -15 5 1 1008.49 1031.15 66.58 o -13 5 1 1169.52 1048.07 98.63 o -11 5 1 30.36 34.58 18.79 o -9 5 1 1662.83 1800.27 53.28 o -7 5 1 355.05 317.84 23.03 o -5 5 1 1547.24 1541.54 42.81 o -3 5 1 2941.12 2720.70 52.19 o -1 5 1 423.88 403.50 18.40 o 1 5 1 508.73 432.85 21.38 o 3 5 1 2023.69 1888.43 40.26 o 5 5 1 66.20 46.18 8.68 o 7 5 1 31.81 50.51 16.94 o 9 5 1 33.72 55.69 21.58 o 11 5 1 9.91 29.95 32.74 o 13 5 1 2787.10 2790.68 199.01 o 15 5 1 1128.15 1241.07 130.02 o 17 5 1 405.72 484.87 59.08 o -16 6 1 3214.55 3238.09 128.50 o -14 6 1 986.77 901.87 66.20 o -12 6 1 681.06 702.15 57.34 o -10 6 1 4903.72 4860.23 138.66 o -8 6 1 10643.22 10585.40 225.05 o -6 6 1 3368.10 3252.67 64.28 o -4 6 1 992.11 914.36 32.56 o -2 6 1 14766.05 15116.76 192.01 o 0 6 1 36242.09 38388.25 435.29 o 2 6 1 10544.85 10717.52 144.10 o 4 6 1 762.55 661.23 24.81 o 6 6 1 4236.14 4132.55 91.62 o 8 6 1 9453.64 9024.61 195.01 o 10 6 1 5272.41 5332.07 149.91 o 12 6 1 1139.32 1130.84 67.99 o 14 6 1 828.25 828.26 68.50 o 16 6 1 1568.47 1620.02 200.05 o -15 7 1 122.07 130.62 64.13 o -13 7 1 110.99 206.07 36.81 o -11 7 1 405.16 467.30 50.06 o -9 7 1 158.41 170.25 23.29 o -7 7 1 589.92 513.18 33.79 o -5 7 1 2000.80 1847.26 59.00 o -3 7 1 65.33 69.96 12.27 o -1 7 1 27.93 32.21 9.53 o 1 7 1 1447.71 1356.81 39.05 o 3 7 1 889.10 868.81 37.95 o 5 7 1 2168.30 2000.09 79.54 o 7 7 1 1369.01 1289.68 50.32 o 9 7 1 69.03 108.38 26.42 o 11 7 1 30.98 49.21 21.53 o 13 7 1 198.23 275.36 44.70 o 15 7 1 208.98 212.09 46.78 o -14 8 1 523.99 523.10 59.98 o -12 8 1 364.77 410.49 50.62 o -10 8 1 1151.99 1174.76 53.61 o -8 8 1 2775.94 2817.60 82.29 o -6 8 1 2625.57 2690.48 77.26 o -4 8 1 3055.90 3119.26 81.48 o -2 8 1 8183.18 8307.79 171.87 o 0 8 1 12786.74 12465.78 204.65 o 2 8 1 3979.30 3786.74 90.36 o 4 8 1 594.54 584.66 36.23 o 6 8 1 2153.04 1962.57 64.56 o 8 8 1 3820.41 3709.21 136.53 o 10 8 1 2021.15 1879.66 89.60 o 12 8 1 698.92 674.56 63.98 o 14 8 1 482.31 481.88 82.41 o -13 9 1 647.83 649.42 83.45 o -11 9 1 594.96 630.68 62.31 o -9 9 1 132.48 166.30 33.44 o -7 9 1 1198.44 1261.44 81.99 o -5 9 1 6474.00 6268.44 133.80 o -3 9 1 4125.82 4026.44 99.38 o -1 9 1 1585.49 1641.28 73.37 o 1 9 1 2668.39 2723.00 77.51 o 3 9 1 3694.74 3679.44 94.30 o 5 9 1 4596.96 4331.48 132.95 o 7 9 1 1272.13 1250.81 93.36 o 9 9 1 1.93 0.00 16.73 o 11 9 1 532.49 527.81 58.33 o 13 9 1 1674.55 1987.65 144.17 o -10 10 1 37.12 48.20 32.74 o -8 10 1 21.75 23.96 19.30 o -6 10 1 645.79 787.77 47.78 o -4 10 1 1873.32 1918.14 167.20 o -2 10 1 160.64 209.13 33.64 o 0 10 1 10.43 16.21 15.34 o 2 10 1 193.60 184.88 34.39 o 4 10 1 864.77 933.12 60.26 o 6 10 1 708.10 814.40 64.15 o 8 10 1 35.87 47.24 22.31 o 10 10 1 29.17 30.71 22.81 o -7 11 1 929.22 1021.61 98.32 o -5 11 1 1099.50 1082.33 98.32 o -3 11 1 1172.99 1297.97 72.51 o -1 11 1 1355.91 1551.20 79.30 o 1 11 1 1276.74 1301.48 102.86 o 3 11 1 1260.08 1167.64 100.38 o 5 11 1 1412.07 1597.06 121.25 o 7 11 1 781.53 915.04 75.80 o -20 0 2 188.10 161.11 51.22 o -18 0 2 3797.53 3721.07 247.14 o -16 0 2 5891.56 5570.63 152.79 o -14 0 2 1509.46 1493.30 66.72 o -12 0 2 247.76 278.59 31.38 o -10 0 2 8512.50 8683.65 176.79 o -8 0 2 27006.80 27753.76 451.76 o -6 0 2 18998.46 19897.12 324.60 o -4 0 2 52562.55 53432.91 947.97 o -2 0 2 40117.34 42112.01 884.04 o 0 0 2 28563.04 31441.45 404.15 o 2 0 2 21769.22 23069.50 299.23 o 4 0 2 1660.97 1639.08 35.97 o 6 0 2 14472.01 14699.12 208.72 o 8 0 2 57325.68 62055.99 802.06 o 10 0 2 28403.29 30604.68 422.34 o 12 0 2 2742.95 2812.59 73.54 o 14 0 2 895.83 947.51 43.85 o 16 0 2 5732.08 6172.24 167.25 o 18 0 2 5308.49 5630.75 167.28 o -21 1 2 13.33 14.76 18.90 o -19 1 2 1.67 18.96 16.81 o -17 1 2 38.40 46.41 19.18 o -15 1 2 1.16 0.00 11.15 o -13 1 2 428.21 446.34 31.89 o -11 1 2 562.43 495.49 25.10 o -9 1 2 512.82 543.11 18.96 o -7 1 2 1197.98 1214.46 27.48 o -5 1 2 29927.78 31850.65 928.01 o -3 1 2 7512.07 8780.22 134.29 o -1 1 2 50.48 60.41 5.07 o 1 1 2 90.75 38.64 4.53 o 3 1 2 1955.24 2153.59 28.70 o 5 1 2 9851.77 10270.99 106.25 o 7 1 2 3599.06 3651.08 50.95 o 9 1 2 657.24 685.77 21.61 o 11 1 2 1373.73 1357.69 33.33 o 13 1 2 1100.86 1219.56 34.06 o 15 1 2 712.21 656.05 36.45 o 17 1 2 628.98 662.28 59.66 o 19 1 2 166.59 246.06 42.21 o -20 2 2 1817.17 1862.52 96.11 o -18 2 2 2852.75 2951.66 91.38 o -16 2 2 3568.71 3490.25 93.72 o -14 2 2 6059.41 5743.68 120.27 o -12 2 2 3304.64 3184.89 77.53 o -10 2 2 3175.07 2982.15 55.68 o -8 2 2 10316.56 10424.65 187.54 o -6 2 2 9073.78 9184.81 115.95 o -4 2 2 10455.50 10631.06 147.76 o -2 2 2 22199.06 22572.66 285.56 o 0 2 2 13478.28 14645.54 165.53 o 2 2 2 9321.48 9380.85 138.14 o 4 2 2 6461.06 6770.83 90.31 o 6 2 2 9730.28 10106.49 119.16 o 8 2 2 9995.61 10185.17 130.36 o 10 2 2 5215.83 5185.06 144.55 o 12 2 2 2568.73 2619.45 60.88 o 14 2 2 886.69 926.44 58.28 o 16 2 2 492.16 534.82 54.01 o 18 2 2 710.65 700.97 96.46 o -19 3 2 1401.07 1447.46 84.20 o -17 3 2 1945.92 1842.87 68.63 o -15 3 2 2963.00 2898.64 82.86 o -13 3 2 5104.87 5245.52 111.31 o -11 3 2 3850.61 3457.53 104.51 o -9 3 2 286.11 246.25 14.69 o -7 3 2 2659.99 2853.71 49.47 o -5 3 2 20728.38 22560.63 297.88 o -3 3 2 23517.45 24403.80 314.33 o -1 3 2 2031.97 1993.06 45.17 o 1 3 2 1538.84 1340.82 25.62 o 3 3 2 20306.75 21394.89 278.91 o 5 3 2 16222.65 17089.83 375.13 o 7 3 2 4645.90 4865.50 76.96 o 9 3 2 1743.38 1726.50 54.28 o 11 3 2 911.68 880.24 32.45 o 13 3 2 515.27 445.22 46.56 o 15 3 2 485.90 522.34 53.53 o 17 3 2 216.78 250.36 40.92 o 19 3 2 250.57 344.08 50.08 o -18 4 2 18.97 32.54 23.25 o -16 4 2 512.31 538.62 55.97 o -14 4 2 1167.07 1216.44 63.06 o -12 4 2 3768.41 3613.06 86.85 o -10 4 2 20.03 30.59 11.20 o -8 4 2 560.04 611.33 28.50 o -6 4 2 9468.31 9817.66 151.51 o -4 4 2 10569.79 10563.95 136.69 o -2 4 2 4197.00 4214.67 65.42 o 0 4 2 2525.82 3086.21 55.52 o 2 4 2 4.16 19.17 5.38 o 4 4 2 2941.40 2778.88 64.27 o 6 4 2 9144.84 8564.52 134.09 o 8 4 2 1.95 7.33 6.32 o 10 4 2 477.53 458.77 31.96 o 12 4 2 13596.50 13565.10 310.45 o 14 4 2 4963.38 4886.78 148.98 o 16 4 2 25.52 50.49 32.95 o 18 4 2 62.03 116.04 34.69 o -19 5 2 329.33 443.98 58.90 o -17 5 2 693.84 814.74 152.44 o -15 5 2 687.04 730.70 62.84 o -13 5 2 1041.15 1114.17 64.09 o -11 5 2 5043.32 5053.81 106.69 o -9 5 2 11275.89 11375.30 182.53 o -7 5 2 11122.53 11007.47 172.81 o -5 5 2 9616.55 9636.02 132.48 o -3 5 2 11652.01 12087.90 156.04 o -1 5 2 20442.81 22234.21 260.95 o 1 5 2 18571.48 20173.46 238.43 o 3 5 2 8089.00 8065.31 174.68 o 5 5 2 4733.48 4504.29 90.67 o 9 5 2 9259.37 9094.05 164.17 o 11 5 2 8690.05 8670.07 207.54 o 13 5 2 4943.10 4850.76 149.70 o 15 5 2 2408.62 2345.67 151.09 o 17 5 2 1197.20 1151.60 88.82 o -18 6 2 93.13 118.74 36.47 o -16 6 2 0.36 18.81 23.29 o -14 6 2 152.24 162.52 31.35 o -12 6 2 21.59 36.66 18.99 o -10 6 2 393.82 487.15 46.14 o -8 6 2 475.78 517.59 29.43 o -6 6 2 96.95 101.60 13.68 o -4 6 2 139.56 176.61 16.51 o -2 6 2 0.04 6.98 7.36 o 0 6 2 1666.78 1739.48 41.80 o 2 6 2 595.84 600.48 28.62 o 4 6 2 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