#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/77/2207745.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_2207745_Fobs loop_ _publ_author_name 'Ma, Ai-Qing' 'Jia, Zhen-Bin' 'Wang, Guo-Ping' _publ_section_title ; Diaquabis(1,10-phenanthroline-\k^2^N,N')zinc(II) pamoate monohydrate ; _journal_coeditor_code CI6712 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m21 _journal_page_last m23 _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 115.704 _cell_angle_gamma 90.000 _cell_length_a 15.6006 _cell_length_b 22.8892 _cell_length_c 11.5193 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.8316 _[local]_cod_data_source_file ci6712Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h53m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 507.49 _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 7229.32 7693.02 171.63 o 4 0 0 3343.12 2896.45 95.43 o 6 0 0 36807.48 35675.27 798.76 o 8 0 0 2787.25 2708.92 139.60 o 10 0 0 2844.69 2452.40 209.03 o 12 0 0 34022.57 31537.56 999.52 o 14 0 0 92.58 237.40 174.42 o 16 0 0 11.28 522.97 230.14 o 1 1 0 6838.18 7722.02 174.20 o 3 1 0 5712.72 5354.55 113.10 o 5 1 0 53.60 40.69 18.60 o 7 1 0 4515.28 4084.59 105.34 o 9 1 0 1428.01 1462.26 81.54 o 11 1 0 142.60 214.43 65.18 o 13 1 0 8.71 62.74 101.55 o 15 1 0 723.17 905.24 189.67 o 0 2 0 7058.77 7585.67 317.50 o 2 2 0 25043.72 27079.04 446.94 o 4 2 0 1451.27 1628.47 60.56 o 6 2 0 27.38 91.56 27.13 o 8 2 0 1960.02 2165.38 80.53 o 10 2 0 3.02 71.87 42.37 o 12 2 0 3092.52 3100.02 184.83 o 14 2 0 373.68 441.01 236.67 o 16 2 0 196.85 498.29 166.17 o 1 3 0 9557.15 10256.08 238.57 o 3 3 0 15.61 15.58 15.86 o 5 3 0 454.57 617.12 63.80 o 7 3 0 866.79 845.79 60.93 o 9 3 0 815.16 770.12 56.71 o 11 3 0 232.36 339.59 86.07 o 13 3 0 950.19 1264.96 200.26 o 15 3 0 231.41 353.79 140.52 o 0 4 0 110666.48 123738.02 4485.29 o 2 4 0 1460.23 1485.18 54.07 o 4 4 0 4149.46 4076.06 107.69 o 6 4 0 21716.55 21711.34 406.05 o 8 4 0 1488.07 1138.56 74.94 o 10 4 0 3458.69 3706.86 313.16 o 12 4 0 7121.28 7015.33 299.74 o 14 4 0 1984.93 1910.31 250.32 o 16 4 0 1044.08 1531.28 263.95 o 1 5 0 31.69 24.55 25.56 o 3 5 0 15862.29 17043.02 314.91 o 5 5 0 7406.11 7520.38 175.45 o 7 5 0 23086.16 23306.56 443.77 o 9 5 0 205.55 126.95 49.25 o 11 5 0 287.22 311.17 65.53 o 13 5 0 2115.89 2005.15 248.66 o 15 5 0 259.91 607.35 180.80 o 0 6 0 16878.30 20184.83 839.60 o 2 6 0 360.38 337.10 42.36 o 4 6 0 2204.08 2718.59 105.39 o 6 6 0 1416.67 1422.91 79.85 o 8 6 0 17379.07 17191.64 357.15 o 10 6 0 29.76 105.28 52.02 o 12 6 0 4729.50 4513.54 396.31 o 14 6 0 375.75 812.72 169.42 o 16 6 0 247.30 976.53 194.12 o 1 7 0 197.16 189.76 62.46 o 3 7 0 10003.60 9909.41 212.18 o 5 7 0 280.20 286.06 39.23 o 7 7 0 994.34 1130.36 86.80 o 9 7 0 90.24 196.38 59.24 o 11 7 0 38.64 214.80 62.72 o 13 7 0 4.42 177.56 106.22 o 15 7 0 97.95 575.76 157.83 o 0 8 0 132.85 222.89 93.74 o 2 8 0 1935.95 2247.40 228.94 o 4 8 0 595.51 953.73 66.14 o 6 8 0 4165.23 3737.15 129.85 o 8 8 0 107.09 113.37 48.75 o 10 8 0 1445.42 1433.18 152.90 o 12 8 0 389.22 425.13 98.64 o 14 8 0 472.70 847.28 182.10 o 16 8 0 264.16 553.01 177.93 o 1 9 0 671.64 659.51 73.87 o 3 9 0 36.38 112.43 40.17 o 5 9 0 21832.49 21933.91 425.17 o 7 9 0 11812.00 11270.09 267.56 o 9 9 0 8079.25 7260.15 245.69 o 11 9 0 1042.20 1122.47 171.33 o 13 9 0 1088.94 1629.78 396.58 o 15 9 0 1068.07 1250.55 395.13 o 0 10 0 1233.82 1264.76 187.77 o 2 10 0 7409.89 6487.46 221.25 o 4 10 0 1137.16 1111.92 88.48 o 6 10 0 4775.20 4338.42 146.83 o 8 10 0 9008.16 8416.16 267.11 o 10 10 0 293.43 294.21 78.90 o 12 10 0 2671.03 2794.65 312.87 o 14 10 0 2303.64 2630.64 298.25 o 1 11 0 4331.27 4158.92 175.76 o 3 11 0 2147.22 2789.39 157.00 o 5 11 0 10516.67 10579.93 289.35 o 7 11 0 5070.51 4827.92 163.23 o 9 11 0 3165.98 3629.51 203.60 o 11 11 0 2746.13 2741.40 188.33 o 13 11 0 1543.16 1481.03 219.99 o 15 11 0 72.06 529.08 164.78 o 0 12 0 37.03 6.97 67.04 o 2 12 0 81.31 120.89 47.22 o 4 12 0 3477.06 3706.50 228.71 o 6 12 0 545.31 690.21 81.47 o 8 12 0 272.98 260.67 64.76 o 10 12 0 1614.14 1640.77 145.67 o 12 12 0 66.42 114.13 76.78 o 14 12 0 421.40 585.74 165.91 o 1 13 0 6863.31 6140.71 233.74 o 3 13 0 5056.72 4845.72 204.79 o 5 13 0 5203.00 4696.70 212.29 o 7 13 0 2553.14 2744.56 218.91 o 9 13 0 840.09 972.84 122.79 o 11 13 0 207.62 194.57 78.63 o 13 13 0 12.12 230.31 135.27 o 0 14 0 14179.09 12758.87 462.85 o 2 14 0 10839.25 9904.26 368.82 o 4 14 0 1094.97 1009.10 116.19 o 6 14 0 1262.22 1442.62 242.71 o 8 14 0 730.26 596.82 110.17 o 10 14 0 653.36 739.14 106.72 o 12 14 0 999.97 1133.71 138.05 o 14 14 0 485.58 794.32 282.38 o 1 15 0 10436.91 9574.98 403.01 o 3 15 0 1258.32 1245.60 129.78 o 5 15 0 4606.67 3868.67 219.78 o 7 15 0 3469.35 3232.00 277.27 o 9 15 0 747.76 728.47 122.48 o 11 15 0 277.25 370.14 111.76 o 13 15 0 259.12 197.93 164.84 o 0 16 0 12734.94 10956.12 436.14 o 2 16 0 72.08 18.21 50.84 o 4 16 0 1319.94 1393.57 143.00 o 6 16 0 1139.94 1061.45 128.42 o 8 16 0 173.24 234.36 106.71 o 10 16 0 1135.65 1169.29 197.64 o 12 16 0 558.23 563.32 135.82 o 1 17 0 1992.91 2080.15 168.18 o 3 17 0 433.62 542.09 122.98 o 5 17 0 143.50 183.61 70.33 o 7 17 0 135.63 0.00 96.64 o 9 17 0 238.63 70.50 364.22 o 11 17 0 485.35 818.95 185.88 o 13 17 0 165.02 59.11 138.42 o 0 18 0 6032.49 5915.04 366.83 o 2 18 0 12.04 39.14 55.83 o 4 18 0 346.18 394.53 85.91 o 6 18 0 466.30 640.19 157.53 o 8 18 0 1375.11 1640.78 233.29 o 10 18 0 368.32 676.73 165.81 o 12 18 0 693.52 783.48 195.54 o 1 19 0 1372.98 1117.60 110.70 o 3 19 0 1258.52 1206.67 165.21 o 5 19 0 11.52 82.27 61.56 o 7 19 0 150.09 176.44 133.06 o 9 19 0 2641.75 2306.07 286.10 o 11 19 0 1435.11 1854.84 262.16 o 0 20 0 781.13 532.45 115.78 o 2 20 0 438.65 472.20 101.00 o 4 20 0 2413.06 2046.10 189.38 o 6 20 0 1453.25 1440.93 335.34 o 8 20 0 617.06 775.95 178.22 o 10 20 0 750.14 705.30 178.41 o 1 21 0 287.97 246.60 69.32 o 3 21 0 82.99 188.44 75.00 o 5 21 0 69.41 118.09 91.45 o 7 21 0 1.46 122.60 112.11 o 9 21 0 7.67 280.44 117.28 o 0 22 0 337.80 664.51 131.52 o 2 22 0 0.63 211.10 77.16 o 4 22 0 39.73 28.17 86.47 o 6 22 0 155.03 119.47 120.55 o 8 22 0 21.19 222.97 131.52 o 10 22 0 8.74 105.70 128.01 o 1 23 0 43.47 71.04 74.56 o 3 23 0 596.20 531.31 149.76 o 5 23 0 304.79 429.20 111.70 o 7 23 0 176.49 200.74 118.72 o 9 23 0 839.15 770.71 327.65 o 0 24 0 577.41 577.82 210.99 o 2 24 0 630.74 817.53 178.57 o 4 24 0 476.04 701.37 131.48 o 6 24 0 3705.06 3995.37 1099.19 o 8 24 0 12.90 233.82 144.24 o 1 25 0 378.80 769.43 158.47 o 3 25 0 295.33 441.09 143.60 o 5 25 0 23.79 338.30 143.11 o 7 25 0 147.58 337.23 192.27 o 0 26 0 74.01 363.35 177.32 o 2 26 0 59.47 423.65 145.08 o 4 26 0 230.48 482.04 150.74 o 1 27 0 370.68 511.26 164.49 o 3 27 0 10.85 371.86 147.64 o -17 1 1 342.78 1050.20 341.58 o -15 1 1 3697.75 3519.45 463.77 o -13 1 1 284.79 361.09 81.10 o -11 1 1 1079.93 1146.67 111.03 o -9 1 1 7434.77 7180.30 180.30 o -7 1 1 458.51 595.37 45.97 o -5 1 1 363.02 511.01 45.41 o -3 1 1 1329.63 1264.45 53.49 o -1 1 1 8667.12 8743.03 202.00 o 1 1 1 689.11 736.07 38.30 o 3 1 1 5446.77 6125.48 121.10 o 5 1 1 5650.26 5886.23 129.70 o 7 1 1 395.28 625.26 42.81 o 9 1 1 1964.42 1953.92 87.17 o 11 1 1 407.08 437.24 120.66 o 13 1 1 335.72 438.71 138.17 o 15 1 1 179.89 453.95 157.18 o -16 2 1 189.05 503.21 143.78 o -14 2 1 321.04 348.29 86.22 o -12 2 1 8338.04 7873.72 271.57 o -10 2 1 4888.25 4473.51 170.55 o -8 2 1 4951.39 4892.20 131.96 o -6 2 1 30.17 81.89 21.82 o -4 2 1 2101.22 2054.95 74.90 o -2 2 1 1596.84 1409.89 40.88 o 0 2 1 110835.00 119127.25 2102.44 o 2 2 1 38567.81 41865.46 674.06 o 4 2 1 16152.48 16191.89 273.77 o 6 2 1 3377.84 3385.04 120.18 o 8 2 1 789.94 744.08 68.89 o 10 2 1 1673.74 1689.03 130.25 o 12 2 1 8129.66 7664.59 410.91 o 14 2 1 3134.11 3003.38 321.96 o 16 2 1 1567.65 1684.15 271.23 o -17 3 1 2028.46 2154.51 279.35 o -15 3 1 5891.13 6215.50 434.05 o -13 3 1 2670.65 2455.52 178.19 o -11 3 1 9081.23 8246.27 317.07 o -9 3 1 6163.11 6163.21 198.59 o -7 3 1 4765.54 4832.56 132.84 o -5 3 1 12761.57 12970.86 286.89 o -3 3 1 81339.63 91820.04 1455.81 o -1 3 1 397.44 228.03 34.05 o 1 3 1 3856.13 3803.34 100.73 o 3 3 1 28800.99 30556.35 524.08 o 5 3 1 3855.70 3760.16 182.79 o 7 3 1 17770.84 18816.53 377.41 o 9 3 1 2762.05 2787.57 171.08 o 11 3 1 589.95 465.67 301.68 o 13 3 1 707.36 682.60 180.95 o 15 3 1 930.32 1407.84 228.46 o -16 4 1 422.32 728.24 176.46 o -14 4 1 1434.29 1504.04 150.84 o -12 4 1 2061.76 1947.28 257.18 o -10 4 1 2150.75 2086.92 133.96 o -8 4 1 1220.81 1046.22 77.25 o -6 4 1 102.59 86.32 21.22 o -4 4 1 7948.35 7328.59 155.38 o -2 4 1 64.98 27.32 15.32 o 0 4 1 366.33 319.18 42.26 o 2 4 1 14673.38 15336.49 318.52 o 4 4 1 11140.78 10615.57 222.95 o 6 4 1 2494.12 2445.52 101.46 o 8 4 1 6307.87 6742.67 197.95 o 10 4 1 1007.74 1003.94 102.50 o 12 4 1 4202.04 3805.96 384.10 o 14 4 1 1893.70 2163.98 553.88 o 16 4 1 32.84 688.56 188.53 o -17 5 1 236.96 936.39 177.90 o -15 5 1 24.76 296.46 143.26 o -13 5 1 846.02 957.68 131.38 o -11 5 1 6290.75 5628.47 215.17 o -9 5 1 451.97 531.71 72.10 o -7 5 1 7803.06 8714.76 197.50 o -5 5 1 1802.94 2144.02 78.76 o -3 5 1 43246.45 47942.02 789.93 o -1 5 1 1386.69 1707.41 140.69 o 1 5 1 5665.07 5365.79 163.07 o 3 5 1 7462.35 7070.64 162.26 o 5 5 1 6872.84 7417.71 180.12 o 7 5 1 2114.57 2384.20 107.03 o 9 5 1 597.73 662.30 81.78 o 11 5 1 427.72 205.96 91.62 o 13 5 1 1916.83 1744.70 236.92 o 15 5 1 4.98 576.25 160.36 o -16 6 1 61.22 628.47 172.10 o -14 6 1 5879.55 5433.35 352.99 o -12 6 1 1806.93 1642.05 239.69 o -10 6 1 7236.43 6392.96 219.93 o -8 6 1 5844.73 5621.98 151.98 o -6 6 1 211.83 121.75 28.05 o -4 6 1 2095.33 2542.92 86.86 o -2 6 1 257542.36 287708.06 5069.40 o 0 6 1 6185.78 6891.36 196.72 o 2 6 1 3376.74 3202.13 106.95 o 4 6 1 29.42 146.07 31.05 o 6 6 1 3349.88 3444.79 124.32 o 8 6 1 351.29 362.82 53.45 o 10 6 1 10495.10 10056.43 304.76 o 12 6 1 461.51 523.82 145.78 o 14 6 1 515.19 1016.84 193.06 o -15 7 1 2478.39 2902.52 307.97 o -13 7 1 264.89 354.97 96.39 o -11 7 1 1209.24 966.37 105.43 o -9 7 1 15393.88 14019.27 464.47 o -7 7 1 5487.81 5371.29 148.01 o -5 7 1 33658.41 34335.88 602.70 o -3 7 1 55288.74 60962.27 1139.31 o -1 7 1 8391.25 10372.23 742.81 o 1 7 1 956.31 1001.58 78.80 o 3 7 1 1437.32 1149.18 79.07 o 5 7 1 1631.99 1528.33 88.18 o 7 7 1 20866.41 21288.79 428.82 o 9 7 1 6224.27 5793.57 215.76 o 11 7 1 14.05 25.01 73.82 o 13 7 1 910.52 840.79 406.88 o 15 7 1 2330.00 2491.60 442.14 o -16 8 1 680.72 1373.71 225.61 o -14 8 1 1594.47 1688.06 189.48 o -12 8 1 326.64 376.98 106.85 o -10 8 1 9345.24 8964.62 281.12 o -8 8 1 732.36 684.99 80.18 o -6 8 1 331.98 209.85 36.61 o -4 8 1 22425.72 22698.63 481.91 o -2 8 1 1418.13 1315.80 101.66 o 0 8 1 2843.24 2818.33 118.21 o 2 8 1 3981.23 3575.54 216.38 o 4 8 1 174.88 306.04 41.52 o 6 8 1 302.60 283.45 46.26 o 8 8 1 12090.16 10767.16 268.54 o 10 8 1 1364.32 1548.23 135.51 o 12 8 1 1537.73 1484.63 328.52 o 14 8 1 978.95 1328.66 475.81 o -15 9 1 556.20 742.07 167.05 o -13 9 1 1506.43 1431.22 166.36 o -11 9 1 1721.07 1631.80 148.45 o -9 9 1 831.88 742.17 87.42 o -7 9 1 5073.85 4970.65 149.05 o -5 9 1 622.39 618.84 57.27 o -3 9 1 3189.08 3225.28 122.82 o -1 9 1 550.08 844.06 199.96 o 1 9 1 40.50 49.63 36.80 o 3 9 1 39.97 32.22 34.34 o 5 9 1 576.49 525.04 57.79 o 7 9 1 1295.08 1277.66 97.15 o 9 9 1 98.88 170.84 62.37 o 11 9 1 39.98 118.47 75.92 o 13 9 1 489.44 584.09 297.18 o 15 9 1 290.45 238.81 415.30 o -16 10 1 171.66 625.71 293.99 o -14 10 1 201.18 170.50 130.17 o -12 10 1 847.66 861.77 107.99 o -10 10 1 226.47 230.65 87.59 o -8 10 1 285.88 398.99 69.38 o -6 10 1 4716.83 4878.98 156.94 o -4 10 1 3457.82 3500.22 143.25 o -2 10 1 400.28 310.33 57.89 o 0 10 1 4110.41 4104.10 162.27 o 2 10 1 3209.10 3259.12 149.89 o 4 10 1 336.91 330.37 63.91 o 6 10 1 1796.62 1737.61 107.31 o 8 10 1 681.50 948.57 104.67 o 10 10 1 10.38 65.02 61.71 o 12 10 1 15.21 92.63 83.73 o 14 10 1 0.53 135.67 142.78 o -15 11 1 556.63 1137.36 275.71 o -13 11 1 876.47 707.98 137.48 o -11 11 1 1591.53 1543.95 138.07 o -9 11 1 4832.19 4692.17 206.32 o -7 11 1 1289.83 1392.40 91.97 o -5 11 1 130.31 117.04 43.19 o -3 11 1 20438.75 19966.43 521.67 o -1 11 1 11044.69 10329.22 304.20 o 1 11 1 42.00 168.24 60.45 o 3 11 1 8538.34 7870.78 268.02 o 5 11 1 6031.26 5930.22 300.24 o 7 11 1 9992.41 8783.77 306.24 o 9 11 1 1382.68 1411.66 133.33 o 11 11 1 1347.56 1537.30 176.49 o 13 11 1 5.58 172.56 132.48 o -14 12 1 985.09 1557.01 346.23 o -12 12 1 289.00 370.76 90.87 o -10 12 1 6808.23 6505.22 249.14 o -8 12 1 196.80 216.30 72.79 o -6 12 1 1064.22 1055.19 102.81 o -4 12 1 1959.56 1876.51 121.73 o -2 12 1 19426.27 19896.71 529.11 o 0 12 1 2119.22 2289.11 140.85 o 2 12 1 17103.09 16567.30 460.10 o 4 12 1 2623.17 2638.86 168.77 o 6 12 1 6344.65 5929.37 345.59 o 8 12 1 1198.57 1340.60 126.60 o 10 12 1 425.89 579.30 99.61 o 12 12 1 357.80 461.96 120.18 o 14 12 1 793.13 918.39 300.23 o -15 13 1 341.05 500.62 252.49 o -13 13 1 1064.55 739.53 189.22 o -11 13 1 2288.28 2275.57 176.83 o -9 13 1 47.22 82.15 54.66 o -7 13 1 34.17 22.57 44.69 o -5 13 1 1006.27 1065.52 101.47 o -3 13 1 2600.83 2633.73 166.74 o -1 13 1 6560.12 6300.88 296.40 o 1 13 1 1214.55 1262.29 119.05 o 3 13 1 193.89 196.13 61.71 o 5 13 1 858.18 997.73 113.98 o 7 13 1 2913.67 3108.38 203.38 o 9 13 1 653.40 629.93 97.76 o 11 13 1 901.83 954.17 144.30 o 13 13 1 90.54 380.73 158.91 o -14 14 1 115.52 136.11 188.93 o -12 14 1 27.79 60.92 80.91 o -10 14 1 717.82 736.09 162.69 o -8 14 1 217.95 283.46 85.09 o -6 14 1 78.58 0.00 43.39 o -4 14 1 1430.20 1377.76 127.68 o -2 14 1 196.96 108.09 53.75 o 0 14 1 1346.29 1246.72 118.20 o 2 14 1 3029.20 3197.26 326.89 o 4 14 1 389.57 355.97 74.23 o 6 14 1 123.49 125.73 59.89 o 8 14 1 45.73 167.74 90.70 o 10 14 1 2202.96 2274.68 209.40 o 12 14 1 47.17 190.18 103.95 o -13 15 1 54.64 178.84 127.72 o -11 15 1 128.41 229.26 95.70 o -9 15 1 1956.59 1666.77 228.32 o -7 15 1 712.67 778.63 126.89 o -5 15 1 70.53 171.09 63.43 o -3 15 1 198.24 341.98 74.41 o -1 15 1 5.21 19.88 61.87 o 1 15 1 539.41 753.57 122.35 o 3 15 1 4932.29 4848.78 224.77 o 5 15 1 988.74 1063.14 126.67 o 7 15 1 2304.25 2281.13 317.79 o 9 15 1 990.03 1266.55 202.82 o 11 15 1 352.98 281.51 112.11 o 13 15 1 55.10 148.30 188.06 o -14 16 1 370.84 801.29 280.64 o -12 16 1 228.95 385.96 117.96 o -10 16 1 1339.28 1441.34 178.03 o -8 16 1 1314.46 960.98 139.71 o 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