#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210512.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_2210512_Fobs loop_ _publ_author_name 'Zhang, Jun-Feng' 'Yu, Ming-Ming' 'Chen, Yong' 'Ou, Xue-Mei' 'Fu, Wen-Fu' _publ_section_title ; Di-\m-iodo-bis({2-[(diphenylphosphoryl)methylamino]-7-methyl-1,8-naphthyridine-\kN^8^}copper(I)) dichloromethane solvate ; _journal_coeditor_code BI2070 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2758 _journal_page_last m2760 _journal_volume 62 _journal_year 2006 _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 122.203 _cell_angle_gamma 90.000 _cell_length_a 19.6131 _cell_length_b 16.2570 _cell_length_c 18.0309 _exptl_crystal_F_000 2308.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file bi2070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051202b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 733.14 _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 175294.13 169127.59 2096.15 o 6 0 0 2861.52 3226.30 197.23 o 8 0 0 61138.22 57412.18 1551.38 o 10 0 0 1983.62 2218.99 268.23 o 12 0 0 10115.37 11308.71 869.41 o 14 0 0 9265.33 9309.48 1115.22 o 16 0 0 3613.76 2658.84 734.47 o 18 0 0 3717.77 5083.02 1038.68 o 1 1 0 53932.80 43505.38 747.37 o 3 1 0 4741.24 3011.79 227.13 o 5 1 0 19762.39 24710.67 478.66 o 7 1 0 65570.95 60094.74 651.09 o 9 1 0 10467.20 10254.07 264.38 o 11 1 0 16709.38 16160.73 512.49 o 13 1 0 2738.10 2479.28 435.82 o 15 1 0 3120.71 4168.22 752.57 o 17 1 0 701.96 1110.45 583.86 o 19 1 0 2485.99 2593.89 633.71 o 6 2 0 2520.48 3692.66 292.94 o 8 2 0 53.34 -29.55 123.39 o 10 2 0 3013.94 3987.08 324.63 o 12 2 0 35.07 -91.58 195.13 o 14 2 0 75.17 -117.57 247.51 o 16 2 0 156.82 -124.80 294.73 o 18 2 0 90.73 300.39 415.29 o 1 3 0 48872.61 36344.60 381.63 o 7 3 0 15739.15 13392.23 474.98 o 9 3 0 11935.65 12295.28 421.92 o 11 3 0 3030.04 3686.77 352.49 o 13 3 0 590.37 502.35 305.12 o 15 3 0 806.99 587.30 349.18 o 17 3 0 27.24 -159.05 333.39 o 19 3 0 1560.26 1635.46 561.23 o 0 4 0 227138.00 223474.33 1919.61 o 2 4 0 31759.63 25951.95 369.84 o 4 4 0 3005.51 3551.15 161.09 o 6 4 0 32974.91 30249.02 792.04 o 8 4 0 72034.87 72266.05 1400.45 o 10 4 0 317.74 307.17 222.38 o 12 4 0 13858.71 12990.15 519.41 o 14 4 0 446.91 205.62 309.13 o 16 4 0 1609.37 1384.49 456.18 o 18 4 0 628.25 97.93 402.65 o 1 5 0 89882.06 107857.05 886.11 o 5 5 0 5377.80 4842.03 180.97 o 7 5 0 42397.56 41138.35 932.83 o 9 5 0 4024.52 5402.19 715.70 o 11 5 0 10969.49 9452.93 680.23 o 13 5 0 1404.96 1692.37 378.12 o 15 5 0 2814.01 3607.52 595.61 o 17 5 0 192.41 -32.79 365.27 o 19 5 0 1852.48 2421.29 608.12 o 0 6 0 24290.14 25837.07 793.42 o 2 6 0 1456.36 1668.43 140.58 o 4 6 0 5.03 -35.36 82.97 o 6 6 0 16.88 -14.18 96.89 o 8 6 0 1074.61 855.96 261.84 o 10 6 0 6.12 -136.16 212.51 o 12 6 0 604.00 711.27 336.43 o 14 6 0 379.56 -58.76 236.99 o 16 6 0 70.78 -48.14 320.12 o 18 6 0 9.93 -179.14 400.26 o 1 7 0 20986.11 22558.18 388.27 o 3 7 0 1546.96 1680.55 175.99 o 5 7 0 14818.40 16795.98 386.56 o 7 7 0 4304.84 3890.45 326.30 o 9 7 0 16894.14 15476.67 921.08 o 11 7 0 340.17 -33.43 250.26 o 13 7 0 405.48 231.04 326.85 o 15 7 0 83.22 -49.63 306.08 o 17 7 0 231.23 -62.38 355.19 o 0 8 0 107114.59 115756.77 1381.33 o 2 8 0 5218.93 5091.88 210.59 o 4 8 0 2069.79 1688.63 195.81 o 6 8 0 18441.66 18404.75 436.53 o 8 8 0 22001.00 20756.63 619.96 o 10 8 0 684.09 1165.95 269.97 o 12 8 0 6047.21 7699.32 694.20 o 14 8 0 94.05 -190.88 292.56 o 16 8 0 1610.58 1169.45 461.00 o 1 9 0 39300.57 38480.38 585.25 o 3 9 0 770.93 534.67 152.23 o 7 9 0 11416.83 11558.36 466.27 o 9 9 0 6494.82 7470.39 468.42 o 11 9 0 2323.79 2210.72 341.62 o 13 9 0 931.00 515.79 278.63 o 15 9 0 625.75 574.43 302.67 o 17 9 0 1.65 -22.68 314.82 o 0 10 0 8144.72 7270.33 355.35 o 2 10 0 2825.90 2412.53 220.41 o 4 10 0 178.75 -62.95 136.26 o 6 10 0 1200.83 1262.29 290.14 o 8 10 0 3538.65 3011.41 468.97 o 10 10 0 0.00 -179.82 179.82 o 12 10 0 640.43 575.35 282.18 o 14 10 0 79.61 42.17 313.11 o 16 10 0 273.65 84.56 315.62 o 1 11 0 1651.91 1668.45 213.30 o 3 11 0 1.04 -137.98 145.35 o 5 11 0 50.13 86.47 162.23 o 7 11 0 423.62 371.18 245.63 o 9 11 0 313.58 552.24 231.37 o 11 11 0 339.52 159.19 249.97 o 13 11 0 120.15 63.71 261.94 o 15 11 0 44.88 -90.58 284.24 o 0 12 0 21230.50 21520.45 641.18 o 2 12 0 1966.88 2360.33 342.64 o 4 12 0 354.35 -35.36 169.54 o 6 12 0 4103.75 5684.52 1107.94 o 8 12 0 6788.52 6644.95 529.84 o 10 12 0 384.31 245.48 253.19 o 12 12 0 1779.17 1320.92 358.01 o 14 12 0 84.75 147.52 287.59 o 1 13 0 7584.50 8862.24 439.26 o 3 13 0 327.06 8.67 192.57 o 5 13 0 138.53 -19.79 189.59 o 7 13 0 5133.46 6840.13 892.12 o 9 13 0 1661.77 1332.77 323.60 o 11 13 0 415.21 296.72 294.64 o 13 13 0 341.72 5.46 299.51 o 0 14 0 70.21 -238.86 249.67 o 2 14 0 338.29 144.15 197.92 o 4 14 0 1165.10 1208.01 291.66 o 6 14 0 1150.62 945.32 298.88 o 8 14 0 1015.37 1077.11 336.18 o 10 14 0 39.99 -52.35 274.07 o 12 14 0 326.73 -43.51 280.49 o 1 15 0 883.34 889.05 288.21 o 3 15 0 111.88 -114.52 243.98 o 5 15 0 287.40 852.79 414.30 o 7 15 0 438.02 295.00 350.62 o 9 15 0 63.84 -243.75 361.10 o 11 15 0 202.05 508.79 429.72 o 0 16 0 5831.01 7208.40 1858.66 o 2 16 0 521.11 263.47 303.10 o 4 16 0 358.04 102.70 354.63 o 6 16 0 202.03 58.88 359.60 o 8 16 0 722.12 703.38 426.49 o 10 16 0 7.11 62.31 500.95 o 1 17 0 1321.76 1725.18 406.39 o 3 17 0 1.36 -280.00 288.81 o 5 17 0 0.72 27.73 527.80 o 7 17 0 703.99 590.94 418.62 o 9 17 0 56.04 -83.62 748.22 o 0 18 0 1108.58 1068.29 539.19 o 2 18 0 208.11 -18.23 300.13 o 4 18 0 3.86 337.80 400.05 o 6 18 0 75.80 17.60 381.17 o 1 19 0 15.89 -160.27 326.19 o 3 19 0 0.68 -49.90 439.73 o -19 1 1 247.48 114.06 394.43 o -17 1 1 344.18 -76.36 306.83 o -15 1 1 3668.46 4627.27 608.66 o -13 1 1 3367.70 3448.28 485.49 o -11 1 1 1430.37 1543.32 222.76 o -9 1 1 15917.66 15384.28 313.57 o -7 1 1 42221.53 38135.95 468.87 o -1 1 1 167379.94 128911.41 1095.80 o 3 1 1 156424.83 194586.38 1577.64 o 5 1 1 1047.32 1245.97 85.77 o 7 1 1 16391.52 17735.99 324.46 o 9 1 1 2482.67 3563.02 315.61 o 11 1 1 6526.14 6772.49 706.15 o 13 1 1 18.54 -67.05 261.34 o 15 1 1 1176.32 1411.42 449.75 o 17 1 1 892.48 618.50 420.88 o 19 1 1 1464.61 1380.39 561.13 o -20 2 1 2955.27 4247.47 758.98 o -18 2 1 208.67 163.84 369.31 o -16 2 1 11106.81 12173.81 2128.85 o -14 2 1 707.23 549.75 310.93 o -12 2 1 19334.49 19055.65 570.21 o -10 2 1 929.35 1383.32 210.94 o -8 2 1 87007.33 91850.82 1161.85 o -6 2 1 136.51 114.61 111.01 o 4 2 1 40588.47 39238.66 968.81 o 6 2 1 37584.22 39271.86 1182.08 o 8 2 1 29666.97 28946.68 503.05 o 10 2 1 6711.32 7502.07 349.01 o 12 2 1 22044.82 20073.89 834.81 o 14 2 1 33.09 -220.15 269.80 o 16 2 1 584.29 715.85 408.99 o 18 2 1 1095.61 1353.55 542.99 o -19 3 1 1011.51 655.27 467.33 o -17 3 1 256.96 -218.19 318.46 o -15 3 1 2564.24 2620.89 493.83 o -13 3 1 1717.34 2328.71 330.15 o -11 3 1 509.31 921.10 284.14 o -9 3 1 54934.40 57681.23 939.22 o -7 3 1 68967.74 75053.33 1215.70 o -5 3 1 2995.98 1689.61 508.83 o -1 3 1 317367.25 374680.13 3759.43 o 1 3 1 122699.26 151820.36 945.50 o 3 3 1 6865.67 5288.09 199.31 o 5 3 1 3558.27 3634.45 237.61 o 7 3 1 21688.53 18692.01 566.25 o 9 3 1 1853.75 2011.63 249.25 o 11 3 1 12403.62 12230.26 482.92 o 13 3 1 112.52 -95.42 284.94 o 15 3 1 1722.26 1275.92 441.10 o 17 3 1 667.49 652.29 427.60 o -18 4 1 32.81 20.33 358.51 o -16 4 1 669.23 513.26 410.16 o -14 4 1 240.89 33.02 269.41 o -12 4 1 48.47 91.76 178.01 o -10 4 1 1625.73 1578.26 242.93 o -8 4 1 920.84 445.22 228.25 o -6 4 1 3537.73 2602.02 295.03 o 2 4 1 4500.77 6057.11 180.12 o 4 4 1 398.60 291.92 115.03 o 6 4 1 8576.48 7270.99 356.15 o 8 4 1 7238.96 6014.17 368.06 o 10 4 1 516.76 734.58 253.68 o 12 4 1 1174.61 1039.66 291.39 o 14 4 1 209.25 144.06 310.23 o 16 4 1 85.57 -296.51 296.51 o 18 4 1 11.65 -335.42 408.12 o -19 5 1 458.38 255.30 407.46 o -17 5 1 502.10 558.56 506.20 o -15 5 1 1380.86 954.93 396.29 o -13 5 1 30.19 -202.15 202.15 o -11 5 1 813.24 1338.68 609.55 o -9 5 1 1110.99 939.56 262.18 o -7 5 1 35681.86 35120.46 531.45 o -5 5 1 1083.79 1209.07 153.81 o -1 5 1 70341.78 83859.90 732.71 o 1 5 1 10653.36 12894.31 252.76 o 3 5 1 16891.89 15543.00 315.85 o 5 5 1 708.10 727.30 109.77 o 7 5 1 22860.81 23543.59 700.21 o 9 5 1 162.48 56.77 176.17 o 11 5 1 10589.37 10131.58 945.60 o 13 5 1 1230.03 1221.84 344.55 o 15 5 1 711.57 708.62 382.47 o 17 5 1 15.95 -116.77 366.24 o -18 6 1 344.02 308.92 428.50 o -16 6 1 2782.99 2298.76 509.85 o -14 6 1 556.49 625.32 322.45 o -12 6 1 5362.00 5851.19 654.68 o -10 6 1 2233.79 2127.38 420.40 o -8 6 1 54095.57 54083.22 1168.74 o -6 6 1 2355.10 2216.73 223.15 o -4 6 1 13338.64 16024.47 341.35 o -2 6 1 34167.93 30622.61 421.73 o 0 6 1 126137.25 120179.09 915.90 o 2 6 1 3511.73 3500.92 327.56 o 4 6 1 27073.34 26524.90 518.22 o 6 6 1 9819.58 9759.60 264.37 o 8 6 1 31691.55 35252.27 938.81 o 10 6 1 7055.08 7527.32 881.38 o 12 6 1 9097.91 8430.04 549.87 o 14 6 1 537.78 304.82 313.43 o 16 6 1 38.44 -310.11 310.11 o 18 6 1 2644.87 2997.44 647.73 o -17 7 1 498.57 595.76 407.55 o -15 7 1 2125.20 2355.00 408.73 o -13 7 1 1709.42 1102.85 405.19 o -11 7 1 3548.67 4393.72 517.59 o -9 7 1 21382.51 18853.38 1122.81 o -7 7 1 49647.55 49530.63 917.65 o -5 7 1 336.29 264.68 114.40 o -3 7 1 941.90 576.05 124.76 o -1 7 1 102469.50 104612.62 869.54 o 1 7 1 85953.41 88102.25 867.67 o 3 7 1 15550.11 17117.60 388.39 o 5 7 1 1635.77 1640.02 182.92 o 7 7 1 10920.47 9829.50 285.41 o 9 7 1 377.99 30.10 167.76 o 11 7 1 7461.36 7899.01 532.83 o 13 7 1 442.56 406.93 322.64 o 15 7 1 2541.65 3382.10 822.05 o 17 7 1 25.39 -102.10 441.69 o -18 8 1 1.47 -137.75 399.41 o -16 8 1 519.93 -151.82 333.94 o -14 8 1 47.65 -168.18 437.03 o -12 8 1 2872.83 3417.35 523.44 o -10 8 1 7.23 -48.60 183.86 o -8 8 1 5369.89 5444.60 403.96 o -6 8 1 3950.97 4619.56 289.89 o -4 8 1 11.85 74.41 119.42 o -2 8 1 5599.69 5756.65 212.97 o 0 8 1 5451.80 5414.57 231.07 o 2 8 1 16.57 -87.28 87.28 o 4 8 1 1369.08 1474.30 185.91 o 6 8 1 75.37 97.77 135.36 o 8 8 1 566.87 383.02 190.36 o 10 8 1 78.03 -84.02 185.06 o 12 8 1 222.61 91.01 235.81 o 14 8 1 69.41 -156.46 231.79 o 16 8 1 303.47 516.87 410.13 o -17 9 1 24.66 -187.48 375.92 o -15 9 1 400.46 292.91 266.95 o -13 9 1 94.31 -37.23 212.26 o -11 9 1 293.16 -40.61 203.18 o -9 9 1 89.58 -70.81 182.32 o -7 9 1 6001.46 6059.85 308.03 o -5 9 1 2379.57 2724.72 241.84 o -3 9 1 1763.04 1638.38 278.18 o -1 9 1 7504.02 7225.23 232.07 o 1 9 1 1130.75 1179.90 191.09 o 3 9 1 5220.30 5462.24 283.21 o 5 9 1 46.72 -59.36 132.12 o 7 9 1 6046.16 7023.83 445.29 o 9 9 1 133.14 -115.08 193.07 o 11 9 1 2651.46 2952.10 396.01 o 13 9 1 341.48 170.67 271.15 o 15 9 1 75.50 -48.14 287.39 o -16 10 1 580.93 436.07 295.06 o -14 10 1 55.93 -131.30 240.10 o -12 10 1 2476.21 2687.27 384.63 o -10 10 1 2994.15 2996.25 381.71 o -8 10 1 22549.15 21509.92 662.59 o -6 10 1 14.42 -130.01 130.01 o -4 10 1 10105.37 9317.92 339.21 o -2 10 1 11576.14 10481.91 319.61 o 0 10 1 52019.20 55806.36 762.44 o 2 10 1 3463.67 4113.73 273.82 o 4 10 1 5357.70 6454.68 481.09 o 6 10 1 1060.12 924.77 241.69 o 8 10 1 1806.22 1769.92 463.71 o 10 10 1 1068.31 1232.69 283.80 o 12 10 1 1871.20 1387.59 468.91 o 14 10 1 133.79 -43.66 281.66 o 16 10 1 50.01 -299.98 299.98 o -15 11 1 1402.50 1473.70 369.56 o -13 11 1 100.38 220.88 261.65 o -11 11 1 1364.89 1291.67 486.56 o -9 11 1 2968.37 3075.27 393.24 o -7 11 1 12594.17 12893.30 601.02 o -5 11 1 2857.90 3044.66 432.24 o -3 11 1 4639.47 4449.28 336.00 o -1 11 1 18582.19 18463.77 401.14 o 1 11 1 4311.36 4283.23 375.37 o 3 11 1 5185.77 5819.82 631.39 o 5 11 1 7.14 -148.92 148.92 o 7 11 1 13368.29 12924.96 547.02 o 11 11 1 5174.50 6560.33 559.79 o 13 11 1 1015.02 681.52 318.08 o 15 11 1 264.24 270.78 320.50 o -16 12 1 4.90 -286.19 286.19 o -14 12 1 6.90 -159.00 248.79 o -12 12 1 0.52 -69.56 238.29 o -10 12 1 242.66 -246.05 272.96 o -8 12 1 3501.78 4514.67 452.43 o -6 12 1 665.79 626.80 214.01 o -4 12 1 6941.81 8016.92 447.34 o -2 12 1 356.43 223.71 164.82 o 0 12 1 20349.09 19173.52 481.37 o 2 12 1 1439.91 1351.78 354.11 o 4 12 1 1550.81 1524.05 255.96 o 6 12 1 89.25 342.49 237.23 o 8 12 1 508.33 168.13 230.43 o 10 12 1 538.79 382.05 277.30 o 12 12 1 144.00 -48.82 265.68 o 14 12 1 213.95 549.14 350.98 o -15 13 1 72.31 -93.25 392.89 o -13 13 1 18.56 -145.69 261.60 o -11 13 1 287.35 -225.71 238.15 o -9 13 1 369.14 150.52 255.88 o -7 13 1 1065.90 754.59 275.19 o -5 13 1 795.19 480.59 214.25 o -3 13 1 1876.59 1730.17 281.38 o -1 13 1 2635.37 2757.39 326.23 o 1 13 1 1496.42 1327.80 223.34 o 3 13 1 1.32 -155.68 186.62 o 5 13 1 0.08 -199.49 199.49 o 7 13 1 10.19 -218.09 218.09 o 9 13 1 242.76 16.65 260.58 o 11 13 1 319.10 186.02 287.34 o 13 13 1 167.77 44.62 307.43 o -14 14 1 2.73 -227.79 484.63 o -12 14 1 263.84 422.60 368.20 o -10 14 1 396.98 -201.31 344.81 o -8 14 1 4649.92 5383.36 667.09 o -6 14 1 120.73 -209.53 281.43 o -4 14 1 328.76 57.91 246.36 o -2 14 1 161.09 306.41 258.69 o 0 14 1 2229.92 2461.31 285.31 o 2 14 1 763.46 584.68 238.34 o 4 14 1 11.60 -105.93 193.60 o 6 14 1 1671.68 1791.48 369.45 o 8 14 1 952.17 1012.50 395.07 o 10 14 1 802.23 639.60 426.68 o 12 14 1 1341.67 1176.25 419.41 o -13 15 1 16.47 -379.71 379.71 o -11 15 1 2.49 -80.49 388.89 o -9 15 1 2757.13 2832.54 700.05 o -7 15 1 3444.79 5481.55 1073.30 o -5 15 1 110.86 -263.62 270.85 o -3 15 1 533.74 377.44 278.12 o -1 15 1 5505.51 6476.34 619.27 o 1 15 1 4454.18 5547.71 496.65 o 3 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