#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203073.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_2203073_Fobs loop_ _publ_author_name 'Maniukiewicz, Waldemar' 'Bukowska-Strzy\.zewska, Maria' 'Sadowska, Maja' _publ_section_title ; trans-Dibromobis(phenazine)copper(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m73 _journal_page_last m75 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.040 _cell_angle_gamma 90.000 _cell_length_a 9.6880 _cell_length_b 9.3310 _cell_length_c 12.0340 _exptl_crystal_F_000 574.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hg6013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' phencubr in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.25 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 65.10 73.80 4.11 o 3 0 0 1659.02 1847.92 17.80 o 4 0 0 3454.10 3603.36 94.57 o 5 0 0 1206.99 1312.01 34.04 o 6 0 0 764.72 751.61 35.80 o 7 0 0 3282.58 3526.60 35.34 o 8 0 0 7533.24 8321.34 82.94 o 9 0 0 1722.01 1912.95 48.94 o 10 0 0 1349.06 1464.43 69.20 o 11 0 0 179.05 162.53 26.71 o 12 0 0 245.82 208.19 28.13 o 1 1 0 503.79 538.42 6.89 o 2 1 0 1739.57 1805.03 10.72 o 3 1 0 226.10 221.79 2.55 o 4 1 0 216.40 245.61 3.78 o 5 1 0 64.94 52.43 2.27 o 6 1 0 1225.99 1221.83 20.51 o 7 1 0 532.87 551.06 13.03 o 8 1 0 209.34 222.23 11.88 o 9 1 0 485.34 488.03 19.91 o 10 1 0 548.11 547.22 17.45 o 11 1 0 3.28 5.08 7.52 o 12 1 0 14.28 24.65 16.67 o 0 2 0 20056.85 16490.96 630.14 o 1 2 0 7816.47 7303.33 217.05 o 2 2 0 1609.05 1604.66 17.65 o 3 2 0 63.24 85.35 2.60 o 4 2 0 1525.06 1666.80 13.10 o 5 2 0 573.55 678.33 6.75 o 6 2 0 752.55 725.31 15.79 o 7 2 0 2628.11 2895.89 29.02 o 8 2 0 2621.60 2930.82 64.41 o 9 2 0 1533.66 1654.18 25.18 o 10 2 0 178.87 234.45 21.16 o 11 2 0 10.79 9.56 9.70 o 12 2 0 17.24 21.27 9.40 o 1 3 0 6680.12 6137.10 159.67 o 2 3 0 7233.49 7070.49 139.80 o 3 3 0 4129.54 4005.40 78.70 o 4 3 0 1.77 6.89 1.95 o 5 3 0 791.78 789.39 11.98 o 6 3 0 1886.14 1870.49 28.10 o 7 3 0 2248.27 2341.02 65.93 o 8 3 0 200.04 191.64 39.79 o 9 3 0 289.01 263.27 15.08 o 10 3 0 975.43 922.93 26.03 o 11 3 0 569.59 549.87 17.36 o 0 4 0 2.75 3.25 2.08 o 1 4 0 630.79 675.46 15.88 o 2 4 0 1123.42 1083.32 25.55 o 3 4 0 3740.44 3637.72 59.54 o 4 4 0 4399.51 4499.42 53.42 o 5 4 0 3029.49 3080.19 41.93 o 6 4 0 759.80 750.34 19.94 o 7 4 0 169.67 173.50 15.15 o 8 4 0 6.68 17.73 8.70 o 9 4 0 110.48 107.65 16.41 o 10 4 0 356.57 328.45 16.08 o 11 4 0 75.23 51.01 9.27 o 1 5 0 176.89 159.40 4.61 o 2 5 0 1263.72 1244.03 26.50 o 3 5 0 450.20 485.54 10.31 o 4 5 0 8.86 14.39 3.16 o 5 5 0 139.56 137.96 5.57 o 6 5 0 465.29 454.61 10.03 o 7 5 0 190.59 181.35 14.53 o 8 5 0 11.29 17.02 9.20 o 9 5 0 89.16 79.33 10.54 o 10 5 0 225.05 207.85 16.17 o 11 5 0 77.58 54.17 11.62 o 0 6 0 1217.09 1191.19 30.52 o 1 6 0 37.61 32.15 3.17 o 2 6 0 435.65 447.05 12.55 o 3 6 0 7660.58 7942.32 30.38 o 4 6 0 3346.34 3453.41 68.37 o 5 6 0 1972.77 2032.81 39.20 o 6 6 0 639.59 661.20 23.53 o 7 6 0 10.27 12.78 5.97 o 8 6 0 126.09 124.35 14.70 o 9 6 0 2.60 16.39 7.64 o 10 6 0 93.79 70.50 9.81 o 1 7 0 193.23 189.89 6.35 o 2 7 0 184.62 185.92 9.00 o 3 7 0 107.09 109.02 6.25 o 4 7 0 795.48 811.22 13.96 o 5 7 0 2.08 13.21 4.34 o 6 7 0 1448.75 1549.21 50.23 o 7 7 0 396.55 401.86 23.59 o 8 7 0 7.02 9.20 6.65 o 9 7 0 12.97 13.85 8.38 o 10 7 0 58.32 66.56 13.59 o 0 8 0 0.62 4.32 5.69 o 1 8 0 67.26 61.53 5.45 o 2 8 0 181.48 176.92 8.34 o 3 8 0 1186.83 1204.90 16.54 o 4 8 0 771.52 756.42 12.30 o 5 8 0 1850.90 1900.91 20.28 o 6 8 0 423.88 413.12 13.57 o 7 8 0 35.22 39.04 10.98 o 8 8 0 22.00 14.96 7.78 o 9 8 0 2.66 12.49 10.16 o 1 9 0 455.44 422.16 11.65 o 2 9 0 318.30 311.63 13.77 o 3 9 0 169.45 164.59 10.72 o 4 9 0 2.29 9.37 4.66 o 5 9 0 147.14 152.08 9.33 o 6 9 0 336.36 347.89 14.36 o 7 9 0 136.35 133.57 21.02 o 8 9 0 3.43 2.37 8.10 o 0 10 0 162.01 227.22 18.50 o 1 10 0 489.31 493.58 16.29 o 2 10 0 296.56 292.43 12.79 o 3 10 0 74.26 57.69 8.23 o 4 10 0 41.14 28.34 7.63 o 5 10 0 16.71 11.24 5.68 o 6 10 0 63.43 65.09 10.27 o 1 11 0 17.01 12.20 5.54 o 2 11 0 21.03 22.45 7.27 o 3 11 0 84.39 77.92 11.56 o 4 11 0 0.10 8.86 6.29 o 5 11 0 100.73 89.53 18.63 o 0 12 0 266.40 262.59 34.49 o 1 12 0 164.74 172.56 13.55 o -12 1 1 276.74 241.46 20.67 o -11 1 1 1357.40 1384.15 22.23 o -10 1 1 2046.71 2247.68 34.94 o -9 1 1 559.32 615.08 14.70 o -8 1 1 2556.33 2641.41 28.47 o -7 1 1 7.22 3.75 3.28 o -6 1 1 187.33 176.26 5.86 o -5 1 1 450.97 484.96 5.16 o -4 1 1 1510.84 1624.41 12.44 o -3 1 1 3938.63 4053.38 20.37 o -2 1 1 26558.44 24005.58 648.99 o -1 1 1 4623.28 4755.85 79.23 o 1 1 1 2007.17 1984.19 35.37 o 2 1 1 874.41 1009.45 14.19 o 3 1 1 2870.51 3043.52 21.45 o 4 1 1 130.69 111.82 4.59 o 5 1 1 5288.05 5383.95 57.79 o 6 1 1 6049.39 6084.58 85.94 o 7 1 1 5087.09 5387.56 23.21 o 8 1 1 2321.03 2476.51 39.09 o 9 1 1 117.56 115.98 9.75 o 10 1 1 473.01 422.18 19.85 o 11 1 1 58.57 32.12 11.24 o -12 2 1 348.40 340.38 40.73 o -11 2 1 520.09 552.78 18.60 o -10 2 1 51.29 46.24 7.96 o -9 2 1 363.10 361.27 17.26 o -8 2 1 1921.47 1996.74 56.77 o -7 2 1 2608.58 2774.19 21.90 o -6 2 1 1083.76 1163.36 12.05 o -5 2 1 1670.28 1745.58 9.51 o -4 2 1 13350.02 13897.48 105.61 o -3 2 1 9233.93 9268.40 96.20 o -2 2 1 91.27 84.34 2.44 o -1 2 1 1929.90 1912.03 54.45 o 0 2 1 7415.51 6811.78 158.71 o 1 2 1 13496.15 12318.06 264.35 o 2 2 1 1913.64 1858.89 28.10 o 3 2 1 539.72 513.45 3.91 o 4 2 1 1735.88 1676.14 18.59 o 5 2 1 3800.35 3829.53 31.56 o 6 2 1 2295.45 2471.06 29.78 o 7 2 1 9.34 17.21 9.32 o 8 2 1 933.94 950.05 25.69 o 9 2 1 904.24 952.80 31.53 o 10 2 1 763.54 757.35 29.21 o 11 2 1 3.13 8.31 9.33 o -12 3 1 212.44 226.24 44.24 o -11 3 1 170.05 152.92 11.46 o -10 3 1 362.08 344.61 15.13 o -9 3 1 451.09 485.85 24.68 o -8 3 1 536.01 601.96 16.09 o -7 3 1 943.46 942.59 16.73 o -6 3 1 772.29 756.32 11.36 o -5 3 1 14.51 3.80 1.62 o -4 3 1 2690.32 2807.77 26.98 o -3 3 1 2898.99 2884.56 30.93 o -2 3 1 2728.41 2784.30 49.74 o -1 3 1 2919.93 2799.78 81.10 o 0 3 1 697.75 685.47 13.69 o 1 3 1 1738.80 1695.03 24.47 o 2 3 1 3817.83 3559.77 69.35 o 3 3 1 1167.88 1095.70 16.48 o 4 3 1 1749.68 1713.57 15.98 o 5 3 1 978.78 931.68 9.83 o 6 3 1 190.77 183.36 8.10 o 7 3 1 1308.12 1390.10 40.22 o 8 3 1 479.70 420.34 81.29 o 9 3 1 153.85 128.76 9.40 o 10 3 1 367.93 336.73 17.20 o 11 3 1 188.21 170.29 15.93 o -11 4 1 168.30 159.50 14.33 o -10 4 1 112.33 91.02 12.79 o -9 4 1 53.33 36.44 11.96 o -8 4 1 1335.89 1304.23 23.11 o -7 4 1 1003.13 987.33 28.50 o -6 4 1 364.89 359.51 7.78 o -5 4 1 630.56 633.55 7.34 o -4 4 1 4444.06 4633.51 61.83 o -3 4 1 3421.86 3493.21 47.67 o -2 4 1 1021.87 1034.82 16.65 o -1 4 1 2718.24 2787.63 64.01 o 0 4 1 5979.00 5861.97 115.59 o 1 4 1 1257.18 1190.65 33.77 o 2 4 1 1222.18 1221.62 26.50 o 3 4 1 88.23 84.64 4.33 o 4 4 1 3183.35 3126.11 59.51 o 5 4 1 2600.00 2655.47 43.29 o 6 4 1 452.70 459.07 16.65 o 7 4 1 159.63 173.22 13.34 o 8 4 1 853.96 901.03 20.91 o 9 4 1 692.63 668.86 25.41 o 10 4 1 389.29 354.55 19.08 o 11 4 1 21.01 12.95 7.15 o -11 5 1 0.83 5.89 12.09 o -10 5 1 239.61 239.14 22.27 o -9 5 1 73.58 67.07 9.12 o -8 5 1 207.03 202.46 12.48 o -7 5 1 1331.68 1340.11 34.36 o -6 5 1 3550.54 3667.95 75.94 o -5 5 1 5473.97 5572.95 75.32 o -4 5 1 1900.27 1934.63 34.01 o -3 5 1 135.93 146.23 5.58 o -2 5 1 183.06 180.40 4.17 o -1 5 1 55.23 38.10 2.68 o 0 5 1 1871.60 2226.48 41.41 o 1 5 1 2598.86 2526.94 37.23 o 2 5 1 11173.28 11210.47 248.83 o 3 5 1 7212.97 6909.11 143.63 o 4 5 1 3833.68 3886.21 54.91 o 5 5 1 358.88 345.72 6.67 o 6 5 1 39.28 36.43 5.24 o 7 5 1 235.18 216.31 11.58 o 8 5 1 3.70 0.92 6.21 o 9 5 1 313.71 330.46 15.70 o 10 5 1 702.76 690.59 23.73 o 11 5 1 458.82 443.74 25.36 o -10 6 1 12.63 28.00 10.83 o -9 6 1 8.46 17.68 9.00 o -8 6 1 0.33 10.25 5.92 o -7 6 1 17.25 21.81 9.37 o -6 6 1 0.44 13.54 4.74 o -5 6 1 26.61 30.47 4.39 o -4 6 1 0.76 8.49 3.72 o -3 6 1 833.19 849.03 15.97 o -2 6 1 31.33 43.59 5.13 o -1 6 1 3.39 5.33 2.67 o 0 6 1 54.95 56.72 4.42 o 1 6 1 274.17 307.87 7.57 o 2 6 1 0.00 4.82 2.69 o 3 6 1 325.86 316.71 7.39 o 4 6 1 4.85 7.96 3.23 o 5 6 1 859.08 869.20 12.32 o 6 6 1 1.62 1.83 3.43 o 7 6 1 97.83 88.54 12.20 o 8 6 1 73.11 54.44 7.72 o 9 6 1 1.32 8.53 6.69 o 10 6 1 3.18 13.98 7.48 o -10 7 1 5.98 7.83 6.64 o -9 7 1 2.48 9.43 8.88 o -8 7 1 171.50 159.58 16.70 o -7 7 1 721.62 709.14 28.84 o -6 7 1 933.69 954.57 26.00 o -5 7 1 4579.85 4783.30 98.35 o -4 7 1 70.99 89.43 6.73 o -3 7 1 65.20 80.39 5.70 o -2 7 1 36.21 42.44 4.79 o -1 7 1 97.94 97.34 8.15 o 0 7 1 123.43 102.94 7.62 o 1 7 1 1606.14 1622.17 43.42 o 2 7 1 3037.78 3051.37 58.26 o 3 7 1 3682.70 3710.25 72.62 o 4 7 1 338.53 334.35 8.18 o 5 7 1 186.32 177.49 7.83 o 6 7 1 44.96 29.78 6.37 o 7 7 1 198.39 173.50 14.53 o 8 7 1 147.29 120.68 14.27 o 9 7 1 158.15 164.68 15.05 o -9 8 1 21.20 10.87 6.70 o -8 8 1 143.72 113.83 13.94 o -7 8 1 542.53 605.22 26.50 o -6 8 1 12.27 24.34 7.35 o -5 8 1 220.10 225.42 9.11 o -4 8 1 264.19 278.18 9.51 o -3 8 1 438.95 462.26 10.20 o -2 8 1 21.07 30.78 5.59 o -1 8 1 123.57 110.86 10.68 o 0 8 1 449.19 436.67 16.69 o 1 8 1 622.80 629.39 27.15 o 2 8 1 57.14 68.63 7.31 o 3 8 1 56.61 55.71 6.05 o 4 8 1 547.83 569.24 12.43 o 5 8 1 139.61 149.20 9.37 o 6 8 1 6.29 10.38 5.88 o 7 8 1 208.72 183.41 18.10 o 8 8 1 36.97 22.31 10.32 o 9 8 1 329.09 293.12 28.75 o -8 9 1 2.98 6.23 7.66 o -7 9 1 145.88 122.86 13.62 o -6 9 1 282.22 261.05 14.08 o -5 9 1 210.73 185.80 8.73 o -4 9 1 207.84 223.23 9.69 o -3 9 1 159.89 170.66 9.95 o -2 9 1 46.39 65.62 7.84 o -1 9 1 814.77 799.64 20.75 o 0 9 1 477.40 468.70 13.73 o 1 9 1 536.12 547.45 15.93 o 2 9 1 217.18 185.40 9.06 o 3 9 1 34.23 30.48 6.47 o 4 9 1 221.59 204.39 10.84 o 5 9 1 123.16 135.15 10.00 o 6 9 1 144.75 159.15 11.58 o 7 9 1 180.38 195.14 18.46 o 8 9 1 75.90 78.17 18.48 o -7 10 1 77.47 74.25 20.23 o -6 10 1 6.41 8.99 7.11 o -5 10 1 21.05 5.20 10.83 o -4 10 1 90.03 79.16 9.12 o -3 10 1 120.23 114.02 9.31 o -2 10 1 76.93 77.07 9.64 o -1 10 1 5.82 8.90 6.55 o 0 10 1 210.71 175.00 16.32 o 1 10 1 386.38 343.55 14.77 o 2 10 1 106.96 75.60 8.02 o 3 10 1 78.60 71.79 9.12 o 4 10 1 183.01 170.73 13.35 o 5 10 1 137.81 132.09 10.55 o 6 10 1 41.35 35.99 8.40 o -5 11 1 38.51 27.76 11.27 o -4 11 1 60.43 47.62 8.80 o -3 11 1 92.34 89.95 10.20 o -2 11 1 382.97 441.46 15.09 o -1 11 1 469.65 537.58 14.62 o 0 11 1 255.12 269.06 12.69 o 1 11 1 56.71 40.21 7.65 o 2 11 1 8.22 9.14 5.79 o 3 11 1 1.58 3.26 5.50 o 4 11 1 20.94 15.24 6.46 o -1 12 1 6.92 18.18 7.44 o 0 12 1 1.16 5.81 6.02 o 1 12 1 1.04 5.22 5.54 o -12 0 2 1094.88 1161.35 33.00 o -11 0 2 2052.72 2167.63 35.07 o -10 0 2 6026.76 6436.37 49.81 o -9 0 2 153.19 131.82 8.74 o -8 0 2 1314.57 1322.84 22.31 o -7 0 2 383.90 379.42 12.57 o -6 0 2 396.02 384.29 10.31 o -5 0 2 2625.29 2648.42 62.40 o -4 0 2 12407.87 12754.33 386.91 o -3 0 2 26884.59 26152.04 114.74 o -2 0 2 22334.80 21454.51 689.61 o -1 0 2 1962.04 1876.40 34.37 o 0 0 2 8247.06 7676.70 274.70 o 1 0 2 90.06 154.70 28.63 o 2 0 2 49842.52 41602.55 452.16 o 3 0 2 1018.97 968.64 13.78 o 4 0 2 6133.24 5963.02 29.82 o 5 0 2 14623.80 14559.26 154.06 o 6 0 2 8890.72 8956.81 96.65 o 7 0 2 2230.40 2404.23 49.17 o 8 0 2 5.93 4.81 6.33 o 9 0 2 138.47 91.65 20.27 o 10 0 2 541.99 519.52 34.74 o 11 0 2 102.85 118.63 29.75 o -12 1 2 24.72 23.43 7.40 o -11 1 2 43.79 37.13 7.56 o -10 1 2 107.31 96.04 8.30 o -9 1 2 7.67 3.41 3.50 o -8 1 2 403.89 379.40 7.77 o -7 1 2 4.87 1.59 2.42 o -6 1 2 590.45 622.09 7.92 o -5 1 2 1358.72 1317.47 18.26 o -4 1 2 1595.00 1570.06 15.69 o -3 1 2 270.32 293.43 2.99 o -2 1 2 1465.61 1544.27 18.13 o -1 1 2 8411.77 7953.17 115.20 o 0 1 2 1853.27 1876.79 56.56 o 1 1 2 8110.12 7624.47 145.11 o 2 1 2 883.20 873.04 13.31 o 3 1 2 2094.80 2080.59 19.22 o 4 1 2 843.67 847.70 7.88 o 5 1 2 454.10 494.18 4.75 o 6 1 2 144.16 135.68 4.03 o 7 1 2 401.09 388.70 11.32 o 8 1 2 281.53 243.80 13.60 o 9 1 2 17.32 10.02 7.11 o 10 1 2 28.32 19.41 6.67 o 11 1 2 351.61 379.97 54.91 o -12 2 2 406.22 424.95 18.67 o -11 2 2 787.51 822.72 16.46 o -10 2 2 806.57 807.81 24.47 o -9 2 2 292.21 299.07 10.96 o -8 2 2 65.75 67.57 5.48 o -7 2 2 12.13 11.49 4.07 o -6 2 2 674.68 705.24 9.13 o -5 2 2 125.64 87.12 2.94 o -4 2 2 6462.88 6676.37 29.63 o -3 2 2 17283.73 17213.94 176.74 o -2 2 2 2175.57 2148.89 27.07 o -1 2 2 4901.37 4475.39 106.15 o 0 2 2 6.84 15.24 2.93 o 1 2 2 297.51 335.43 4.08 o 2 2 2 29.33 45.71 2.54 o 3 2 2 1674.45 1574.15 13.67 o 4 2 2 5192.41 5118.25 30.81 o 5 2 2 6177.09 6305.36 56.45 o 6 2 2 1257.75 1212.75 13.80 o 7 2 2 1701.98 1792.34 36.43 o 8 2 2 70.26 63.96 10.97 o 9 2 2 23.73 16.14 8.08 o 10 2 2 75.26 60.52 12.15 o 11 2 2 23.28 48.75 17.72 o -12 3 2 102.61 100.18 20.37 o -11 3 2 2.32 5.84 9.00 o -10 3 2 533.88 505.83 14.94 o -9 3 2 1427.73 1510.52 33.47 o -8 3 2 691.13 683.13 13.38 o -7 3 2 44.78 33.84 5.53 o -6 3 2 2872.03 3003.21 20.35 o -5 3 2 5161.56 5153.90 29.23 o -4 3 2 1398.37 1350.47 12.43 o -3 3 2 83.10 83.21 3.02 o -2 3 2 3849.61 3783.83 83.73 o -1 3 2 9771.19 9158.25 204.44 o 0 3 2 5630.65 5350.35 107.03 o 1 3 2 279.49 281.88 5.74 o 2 3 2 3479.17 3331.78 54.44 o 3 3 2 7165.87 6641.53 109.16 o 4 3 2 2911.72 2861.32 34.08 o 5 3 2 55.06 48.21 4.33 o 6 3 2 2057.67 2068.27 15.81 o 7 3 2 1253.68 1278.32 23.08 o 8 3 2 756.79 768.65 16.09 o 9 3 2 45.98 27.82 7.89 o 10 3 2 32.86 16.96 8.41 o 11 3 2 193.07 179.77 15.46 o -11 4 2 8.94 11.03 11.59 o -10 4 2 100.36 97.16 12.85 o -9 4 2 1024.00 990.61 29.36 o -8 4 2 965.85 1047.08 20.28 o -7 4 2 1697.40 1747.06 28.53 o 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