#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/61/2216169.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_2216169_Fobs loop_ _publ_author_name 'Chen, Yun' 'Wang, Yu-Ling' 'Ying, Shao-Ming' 'Cai, Shuang-Lian' _publ_section_title ; Poly[di-\m~2~-chlorido-\m~4~-hexamethylenetetramine-bis[chlorido(methanol-\kO)cadmium(II)]] ; _journal_coeditor_code XU2326 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2751 _journal_volume 63 _journal_year 2007 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.7307 _cell_length_b 12.7307 _cell_length_c 19.5433 _exptl_crystal_F_000 2192.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file xu2326Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 853.67 _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, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 8992.50 11828.78 265.70 o 2 2 0 213399.83 200215.81 1860.51 o -2 4 0 9797.62 8554.01 737.03 o 0 4 0 18120.33 18993.79 796.71 o 2 4 0 29001.64 25279.55 1277.12 o 4 4 0 728744.88 742052.94 7203.21 o -4 6 0 66078.21 62855.77 1505.58 o -2 6 0 346594.00 366251.69 7471.75 o 0 6 0 71098.73 76943.87 1560.71 o 2 6 0 415434.78 435360.78 5383.18 o 4 6 0 26587.65 27857.37 1033.65 o 6 6 0 76917.16 82103.80 1696.94 o -6 8 0 750.81 1075.46 422.20 o -4 8 0 145636.33 155648.73 2253.89 o -2 8 0 3817.31 6420.70 1327.85 o 0 8 0 396920.72 431992.28 7107.72 o 2 8 0 144.97 961.90 375.50 o 4 8 0 126737.32 127147.34 2425.93 o 6 8 0 10317.99 9147.40 842.80 o 8 8 0 120837.11 125850.93 2356.95 o -8 10 0 3920.98 4807.39 635.31 o -6 10 0 176708.17 191734.86 3347.97 o -4 10 0 22990.32 23235.64 1459.14 o -2 10 0 73751.74 79727.56 1984.32 o 0 10 0 2312.25 2415.66 520.54 o 2 10 0 29033.04 28262.62 1861.97 o 4 10 0 9667.23 9422.95 786.35 o 6 10 0 236975.28 252955.89 3416.37 o 8 10 0 9072.56 9761.78 842.43 o 10 10 0 2679.78 2616.99 512.55 o -10 12 0 42.44 322.26 489.36 o -8 12 0 113131.53 118724.63 4255.08 o -6 12 0 3185.00 3497.17 1163.73 o -4 12 0 44782.64 50601.50 2954.09 o -2 12 0 5827.07 6367.33 662.93 o 0 12 0 210207.23 233277.61 5881.32 o 2 12 0 2464.61 2382.82 531.28 o 4 12 0 68593.78 73665.34 2000.98 o 6 12 0 214.85 357.86 351.87 o 8 12 0 85227.69 90424.90 2340.41 o 10 12 0 4491.48 3914.92 1026.47 o -8 14 0 287.52 644.53 638.56 o -6 14 0 47009.14 52899.12 12013.30 o -4 14 0 6229.44 7352.40 1611.32 o -2 14 0 44179.51 46656.73 3258.45 o 0 14 0 3971.03 3622.49 1235.35 o 2 14 0 104176.79 111455.77 14842.07 o 4 14 0 376.57 603.95 427.04 o 6 14 0 14485.54 14467.50 1500.92 o 8 14 0 603.26 832.01 811.63 o -4 16 0 82993.28 93570.09 4332.67 o -2 16 0 116.87 668.40 734.05 o 0 16 0 18052.92 17897.62 1999.23 o 2 16 0 3430.82 2208.11 1115.99 o 4 16 0 49836.80 48393.38 2858.61 o -1 2 1 2225.93 2122.88 116.13 o 1 2 1 15526.79 13810.81 352.82 o -2 3 1 5124.46 3973.03 278.64 o 0 3 1 37133.52 36118.43 627.72 o 2 3 1 10202.51 8464.41 344.77 o -3 4 1 518.88 705.95 240.83 o -1 4 1 35848.72 34109.08 804.60 o 1 4 1 16781.30 16000.62 444.17 o 3 4 1 4904.30 5742.30 345.27 o -4 5 1 5997.83 5841.71 368.50 o -2 5 1 4116.04 3613.75 300.56 o 0 5 1 17415.99 16033.70 576.27 o 2 5 1 11826.50 9264.05 396.25 o 4 5 1 31159.99 29529.09 693.06 o -5 6 1 240.55 597.53 227.37 o -3 6 1 51552.70 50670.18 894.41 o -1 6 1 981.47 1075.24 237.96 o 1 6 1 12129.05 12331.05 558.93 o 3 6 1 12157.60 12004.74 577.02 o 5 6 1 13678.16 12810.97 613.03 o -6 7 1 141.61 592.44 400.08 o -4 7 1 9569.55 7698.56 441.04 o -2 7 1 15701.22 16862.87 555.23 o 0 7 1 5102.64 4607.79 336.66 o 2 7 1 20863.65 20109.03 614.25 o 4 7 1 1289.57 1071.10 265.65 o 6 7 1 12352.92 11772.51 578.39 o -7 8 1 1889.89 2601.80 364.54 o -5 8 1 13161.25 12280.04 536.44 o -3 8 1 14333.68 12654.06 544.40 o -1 8 1 15423.22 13932.61 706.15 o 1 8 1 510.91 541.79 249.51 o 3 8 1 45281.70 44303.89 1426.46 o 5 8 1 1466.90 1543.32 313.71 o 7 8 1 1128.44 747.29 369.53 o -8 9 1 4794.34 3919.81 419.18 o -6 9 1 8090.83 8309.88 727.98 o -4 9 1 5963.82 6052.84 503.46 o -2 9 1 2512.69 2686.31 374.70 o 0 9 1 17548.32 16929.44 618.93 o 2 9 1 2438.60 3250.28 441.06 o 4 9 1 10006.79 9074.10 795.92 o 6 9 1 4489.48 3390.62 436.17 o 8 9 1 36918.19 36676.61 1023.87 o -9 10 1 4162.85 7185.30 1366.64 o -7 10 1 19764.51 20920.79 985.43 o -5 10 1 106.53 1319.80 386.76 o -3 10 1 8465.47 8571.76 504.81 o -1 10 1 151.43 931.11 291.19 o 1 10 1 14232.51 13665.95 647.88 o 3 10 1 612.94 798.17 327.67 o 5 10 1 9611.66 9325.91 573.04 o 7 10 1 2526.00 3143.29 384.44 o 9 10 1 1135.43 697.68 238.88 o -10 11 1 405.83 1022.06 513.24 o -8 11 1 5947.34 5538.57 1184.30 o -6 11 1 8888.86 6535.96 579.75 o -4 11 1 1096.09 1379.56 368.67 o -2 11 1 474.36 384.54 350.58 o 0 11 1 2027.33 1313.94 640.26 o 2 11 1 14311.33 14904.08 673.56 o 4 11 1 320.68 574.41 267.99 o 6 11 1 11047.07 10308.14 702.51 o 8 11 1 178.64 769.58 249.30 o 10 11 1 8687.95 8749.16 706.41 o -11 12 1 2.36 1395.83 545.88 o -9 12 1 3788.79 4881.09 864.96 o -7 12 1 1986.57 3532.52 775.46 o -5 12 1 21327.10 22233.96 1410.32 o -3 12 1 9872.37 9761.17 959.86 o -1 12 1 38268.66 41108.45 999.70 o 1 12 1 6541.26 6420.63 604.67 o 3 12 1 301.27 770.55 232.84 o 5 12 1 206.91 708.93 368.67 o 7 12 1 22558.66 21793.03 1149.95 o 9 12 1 507.83 1897.85 440.30 o 11 12 1 3056.27 2590.24 664.55 o -10 13 1 3566.69 1988.24 814.61 o -8 13 1 612.58 539.70 963.81 o -6 13 1 12.41 591.11 430.37 o -4 13 1 1777.35 2540.43 898.43 o -2 13 1 347.84 641.07 335.11 o 0 13 1 16214.27 15305.00 1182.38 o 2 13 1 601.84 753.00 361.78 o 4 13 1 9115.79 7301.94 561.32 o 6 13 1 2328.51 1632.03 396.24 o 8 13 1 6064.42 5593.43 503.86 o 10 13 1 163.73 1313.37 531.23 o -7 14 1 15154.14 15722.76 1584.47 o -5 14 1 515.72 2571.16 733.11 o -3 14 1 10013.99 10449.42 1132.31 o -1 14 1 2.08 848.34 444.47 o 1 14 1 11447.64 12598.33 1164.83 o 3 14 1 281.70 724.04 342.15 o 5 14 1 9593.13 8428.65 866.57 o 7 14 1 6.67 338.16 268.75 o -6 15 1 1106.53 1970.63 1453.17 o -4 15 1 933.11 2882.88 824.33 o -2 15 1 8841.26 8810.00 1033.76 o 0 15 1 1.00 1126.64 502.42 o 2 15 1 1420.92 2558.60 672.66 o 4 15 1 661.88 896.84 433.83 o 6 15 1 16085.16 15648.21 936.03 o -3 16 1 2348.08 2173.88 819.40 o -1 16 1 2532.26 2094.09 759.55 o 1 16 1 3818.37 5343.92 1064.82 o 3 16 1 26013.74 23901.29 3374.82 o 1 1 2 8946.46 8300.95 195.72 o 0 2 2 343622.19 333031.66 4157.75 o 2 2 2 2309.80 2653.67 191.37 o -1 3 2 38338.51 38478.34 524.76 o 1 3 2 44977.67 44368.31 676.98 o 3 3 2 43635.60 45625.43 812.29 o -2 4 2 102756.78 104689.78 1195.52 o 0 4 2 41.78 247.20 140.07 o 2 4 2 167845.03 169164.86 1420.43 o 4 4 2 534.17 595.29 268.73 o -3 5 2 3851.62 4131.27 285.23 o -1 5 2 12394.34 12866.68 434.69 o 1 5 2 2193.86 2462.01 276.51 o 3 5 2 5888.74 5010.68 324.64 o 5 5 2 1570.42 1766.50 278.56 o -4 6 2 154745.53 157611.88 1984.63 o -2 6 2 5138.26 4453.95 357.17 o 0 6 2 131132.55 136381.36 1660.75 o 2 6 2 550.87 775.52 224.24 o 4 6 2 201007.45 213517.17 2666.12 o 6 6 2 346.57 554.25 283.40 o -5 7 2 1775.49 1730.25 283.15 o -3 7 2 32850.41 30886.22 731.78 o -1 7 2 18704.53 18553.19 576.12 o 1 7 2 117.23 384.56 205.12 o 3 7 2 26433.75 27180.89 757.54 o 5 7 2 396.92 613.38 225.36 o 7 7 2 4317.68 4313.93 419.18 o -6 8 2 30812.47 31937.62 863.43 o -4 8 2 3689.78 3691.76 333.07 o -2 8 2 183683.09 196215.23 2202.00 o 0 8 2 13056.23 11334.88 500.99 o 2 8 2 81732.75 89346.58 1597.71 o 4 8 2 11022.04 10186.35 655.22 o 6 8 2 70137.57 71824.77 1270.37 o 8 8 2 2770.70 3507.69 386.65 o -7 9 2 22841.58 22304.04 767.18 o -5 9 2 5577.37 5665.44 421.02 o -3 9 2 1172.79 1904.44 410.88 o -1 9 2 5636.72 5955.24 710.64 o 1 9 2 11275.00 11105.56 897.29 o 3 9 2 21743.52 21932.38 755.26 o 5 9 2 16.54 1108.74 278.15 o 7 9 2 575.23 1130.34 316.14 o 9 9 2 3114.60 2899.60 479.16 o -8 10 2 47243.30 49419.48 2133.45 o -6 10 2 787.26 794.90 275.64 o -4 10 2 47580.00 50666.68 1352.51 o -2 10 2 86.41 501.37 223.44 o 0 10 2 78491.14 79149.81 1288.66 o 2 10 2 5.24 220.94 273.96 o 4 10 2 39425.42 39446.96 1079.61 o 6 10 2 1279.80 1153.80 415.89 o 8 10 2 63893.61 65946.02 1937.23 o 10 10 2 1039.10 442.63 259.48 o -9 11 2 29.16 968.08 334.05 o -7 11 2 3370.88 3117.36 578.85 o -5 11 2 7921.08 7693.89 665.36 o -3 11 2 3339.82 2275.84 300.78 o -1 11 2 6984.15 6779.19 486.60 o 1 11 2 22771.71 21814.12 800.78 o 3 11 2 1533.07 1490.58 394.12 o 5 11 2 4545.67 4318.93 420.36 o 7 11 2 3681.35 3731.36 424.32 o 9 11 2 5278.99 4797.55 698.96 o 11 11 2 6363.98 4744.45 1462.13 o -10 12 2 11157.32 9605.79 1013.22 o -8 12 2 265.16 1706.03 1184.62 o -6 12 2 88814.54 92052.52 1977.15 o -4 12 2 325.19 811.81 370.59 o -2 12 2 19973.48 20998.54 1747.60 o 0 12 2 10861.90 10568.83 753.10 o 2 12 2 64427.82 67190.61 1460.49 o 4 12 2 6555.67 7644.21 646.35 o 6 12 2 50777.36 50496.30 1249.28 o 8 12 2 2494.45 1923.17 334.56 o 10 12 2 16494.81 13927.68 1135.95 o -9 13 2 61.93 646.11 433.96 o -7 13 2 942.87 886.96 457.85 o -5 13 2 2799.30 2576.91 757.92 o -3 13 2 11191.71 9928.81 760.02 o -1 13 2 13793.75 13942.89 958.00 o 1 13 2 372.74 779.67 487.35 o 3 13 2 138.18 1118.27 462.10 o 5 13 2 4687.41 4782.93 496.83 o 7 13 2 12660.46 12797.76 803.80 o 9 13 2 4818.05 6191.28 1407.25 o -8 14 2 22800.07 22508.54 1539.16 o -6 14 2 4003.52 3150.86 1345.75 o -4 14 2 22820.70 25336.00 1626.12 o -2 14 2 383.41 642.50 452.45 o 0 14 2 53596.49 56512.59 3558.11 o 2 14 2 608.85 256.12 249.14 o 4 14 2 22598.98 23099.40 1085.71 o 6 14 2 12.48 328.48 257.60 o 8 14 2 22970.46 20153.54 1044.03 o -5 15 2 1021.20 1249.51 564.26 o -3 15 2 456.49 1470.14 617.89 o -1 15 2 159.36 267.41 374.93 o 1 15 2 4180.21 5112.41 856.36 o 3 15 2 1001.45 2345.89 574.64 o 5 15 2 7240.46 6314.85 800.58 o -2 16 2 31373.89 30108.77 1835.13 o 0 16 2 3629.23 2922.86 1306.96 o 2 16 2 18163.47 17240.00 2518.44 o 0 1 3 86893.10 84408.91 563.66 o -1 2 3 215391.61 210810.67 1676.31 o 1 2 3 167045.52 164926.44 1008.90 o -2 3 3 38537.70 35728.24 549.18 o 0 3 3 7657.52 6598.86 207.84 o 2 3 3 26228.97 25505.96 493.60 o -3 4 3 225876.70 238357.17 1735.77 o -1 4 3 30520.85 29595.17 339.29 o 1 4 3 30338.82 29716.33 549.89 o 3 4 3 181896.56 189618.23 1575.46 o -4 5 3 32372.97 31451.84 696.30 o -2 5 3 53569.54 51088.63 563.62 o 0 5 3 227521.75 231326.48 2647.90 o 2 5 3 31161.94 30651.98 664.53 o 4 5 3 18735.09 17188.97 549.32 o -5 6 3 54859.51 57868.52 1062.85 o -3 6 3 96916.44 97550.23 1299.46 o -1 6 3 30164.52 28445.42 612.56 o 1 6 3 33773.59 30755.29 670.69 o 3 6 3 126856.80 120177.45 1541.25 o 5 6 3 12385.34 12196.06 554.93 o -6 7 3 20614.56 20026.43 661.37 o -4 7 3 8611.42 8907.60 485.82 o -2 7 3 29474.06 30740.50 915.71 o 0 7 3 166521.50 166254.50 1868.83 o 2 7 3 54647.80 51471.81 980.66 o 4 7 3 19499.78 17538.23 626.96 o 6 7 3 2575.10 2846.41 366.59 o -7 8 3 54760.79 52459.87 1202.85 o -5 8 3 58971.17 61015.29 1055.59 o -3 8 3 26166.44 24353.86 723.56 o -1 8 3 23273.18 24033.45 653.38 o 1 8 3 72011.75 72199.57 1751.20 o 3 8 3 14182.07 14032.69 589.22 o 5 8 3 48615.22 48698.80 1044.79 o 7 8 3 40595.02 40494.26 1072.26 o -8 9 3 5846.51 5463.14 428.59 o -6 9 3 58900.21 59892.35 1625.44 o -4 9 3 70321.42 72653.16 1398.03 o -2 9 3 25415.46 27725.77 730.48 o 0 9 3 1205.62 927.74 334.22 o 2 9 3 44399.14 42867.45 958.51 o 4 9 3 64107.69 64520.88 1228.40 o 6 9 3 61881.92 61496.43 1338.43 o 8 9 3 1921.94 1847.99 322.74 o -9 10 3 17855.11 17107.59 885.40 o -7 10 3 28546.04 29665.93 1144.53 o -5 10 3 17027.43 18773.93 1368.88 o -3 10 3 928.01 1553.17 516.83 o -1 10 3 103037.34 105769.47 1742.89 o 1 10 3 46649.20 45707.41 1026.83 o 3 10 3 4301.44 4881.51 494.46 o 5 10 3 16830.45 16273.99 733.79 o 7 10 3 25755.05 24415.34 1120.11 o 9 10 3 1875.78 1313.85 370.16 o -10 11 3 29982.50 29498.00 2070.84 o -8 11 3 6937.60 6183.07 626.12 o -6 11 3 5761.77 5766.87 706.58 o -4 11 3 16447.78 17699.74 898.11 o -2 11 3 44680.04 42676.50 1279.95 o 0 11 3 13601.21 13093.69 648.57 o 2 11 3 12441.18 12280.03 613.22 o 4 11 3 23220.33 22312.89 846.46 o 6 11 3 24560.01 24698.77 945.80 o 8 11 3 23537.18 20032.05 904.24 o 10 11 3 6333.27 5952.41 677.42 o -11 12 3 4645.56 5015.93 1665.03 o -9 12 3 6212.63 6248.12 933.50 o -7 12 3 40430.64 42061.82 1637.02 o -5 12 3 10475.13 8978.81 780.44 o -3 12 3 37942.23 37239.56 1281.06 o -1 12 3 12287.91 13360.95 832.23 o 1 12 3 9177.68 8811.68 654.82 o 3 12 3 15342.43 14780.67 680.04 o 5 12 3 46552.49 44017.32 1667.15 o 7 12 3 8974.79 8311.30 601.88 o 9 12 3 5347.66 5075.46 583.34 o 11 12 3 3444.57 2900.38 1247.28 o -10 13 3 15097.01 15857.83 1348.22 o -8 13 3 17029.56 16300.14 1299.06 o -6 13 3 2992.92 3602.21 858.88 o -4 13 3 389.46 403.00 243.62 o -2 13 3 18675.58 18277.91 1924.67 o 0 13 3 40127.01 40076.24 1839.03 o 2 13 3 34293.80 33975.62 2015.85 o 4 13 3 660.24 1198.89 425.07 o 6 13 3 3900.87 3280.37 483.24 o 8 13 3 9107.24 8422.78 720.70 o 10 13 3 34586.48 32556.78 3219.66 o -7 14 3 939.82 1753.18 697.24 o -5 14 3 18134.64 19396.84 1518.82 o -3 14 3 18738.61 21373.22 1491.28 o -1 14 3 13985.75 14293.00 916.01 o 1 14 3 5763.30 7999.41 1080.56 o 3 14 3 33113.97 32119.19 1290.95 o 5 14 3 2210.59 2330.40 457.57 o 7 14 3 7139.98 5405.94 899.94 o -6 15 3 20428.67 18513.83 1470.60 o -4 15 3 25278.31 25430.78 1580.32 o -2 15 3 311.28 532.35 1023.49 o 0 15 3 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