#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018408.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_2018408_Fobs loop_ _publ_author_name 'Fan, Chunhua' 'Yue, Yanfeng' 'Lu, Zhengliang' _publ_section_title ; A novel three-dimensional Cd^II^ coordination polymer: poly[[aquabis(2,2'-bipyridine)(\m~5~-pyrazol-1-ide-3,5-dicarboxylato)(\m~4~-pyrazol-1-ide-3,5-dicarboxylato)(\m~3~-pyrazole-3,5-dicarboxylato)tetracadmium(II)] dihydrate] ; _journal_coeditor_code DT3011 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m76 _journal_page_last m79 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.206 _cell_angle_gamma 90.000 _cell_length_a 15.5737 _cell_length_b 16.1970 _cell_length_c 16.9277 _exptl_crystal_F_000 2472.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file dt3011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 750.27 _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+1/2, -z+1/2' '-x, -y, -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 14609.07 15459.18 18.22 o 6 0 0 4036.49 5094.75 14.58 o 8 0 0 92643.79 97124.60 76.53 o 10 0 0 3185.37 3356.41 61.95 o 12 0 0 13487.91 13276.23 240.52 o 14 0 0 4958.12 4901.60 51.02 o 16 0 0 1191.98 1158.89 25.51 o 1 1 0 6271.41 193.15 131.20 o 2 1 0 18144.58 15983.96 320.70 o 3 1 0 12233.64 11909.62 335.28 o 4 1 0 3518.05 3728.13 43.73 o 5 1 0 1206.53 805.39 14.58 o 6 1 0 1694.53 1322.89 7.29 o 7 1 0 1590.43 1508.75 29.15 o 8 1 0 7361.88 8010.20 116.62 o 9 1 0 9350.39 9391.39 131.20 o 10 1 0 4.35 72.89 18.22 o 11 1 0 14297.22 13855.68 368.08 o 12 1 0 405.44 430.03 29.15 o 13 1 0 13249.03 13097.66 597.67 o 14 1 0 15461.92 15590.37 506.56 o 15 1 0 6275.95 6490.52 211.37 o 16 1 0 1542.25 1625.36 54.66 o 17 1 0 445.98 506.56 36.44 o 19 1 0 968.30 954.81 65.60 o 0 2 0 71046.86 62904.48 980.32 o 1 2 0 25346.50 28819.23 484.69 o 2 2 0 378.32 400.87 10.93 o 3 2 0 2113.31 2288.63 18.22 o 4 2 0 22618.79 20502.90 149.42 o 5 2 0 15975.87 14723.03 251.46 o 6 2 0 6007.82 5954.81 76.53 o 7 2 0 38982.64 38990.51 907.43 o 8 2 0 7338.23 6552.47 116.62 o 9 2 0 4832.29 5000.00 149.42 o 10 2 0 7870.06 7988.33 204.08 o 11 2 0 2185.56 2124.63 18.22 o 12 2 0 24659.32 25222.29 40.09 o 13 2 0 12330.41 12259.47 229.59 o 14 2 0 43.61 61.95 32.80 o 15 2 0 16372.40 15327.98 761.66 o 16 2 0 1164.87 1053.21 54.66 o 17 2 0 3982.17 3939.50 163.99 o 18 2 0 7.63 196.79 25.51 o 19 2 0 512.38 546.65 58.31 o 1 3 0 18012.17 15940.23 291.55 o 2 3 0 55510.10 57470.82 965.74 o 3 3 0 17842.89 15145.77 218.66 o 4 3 0 29.65 251.46 72.89 o 5 3 0 3290.41 3600.58 54.66 o 6 3 0 85835.65 83276.20 1188.05 o 7 3 0 1534.62 1938.77 105.69 o 8 3 0 214.80 131.20 72.89 o 9 3 0 2200.70 2350.58 87.46 o 10 3 0 864.83 936.59 47.38 o 11 3 0 13642.85 14088.91 564.87 o 12 3 0 4.41 58.31 18.22 o 13 3 0 16527.89 16505.09 430.03 o 14 3 0 6322.39 6086.00 182.22 o 15 3 0 10148.36 10244.17 517.49 o 16 3 0 8383.46 8079.44 255.10 o 17 3 0 3036.12 3024.78 149.42 o 18 3 0 119.20 131.20 18.22 o 0 4 0 75595.88 82492.67 812.68 o 1 4 0 27085.91 26184.39 389.94 o 2 4 0 98072.70 96676.34 1946.06 o 3 4 0 1061.50 659.62 21.87 o 4 4 0 2074.91 1475.95 109.33 o 5 4 0 79.49 109.33 14.58 o 6 4 0 9756.46 11417.63 229.59 o 7 4 0 2127.19 1745.63 76.53 o 8 4 0 1084.81 1045.92 40.09 o 9 4 0 18568.05 19613.69 925.66 o 10 4 0 26305.37 24639.20 696.06 o 11 4 0 12128.26 13793.72 648.69 o 12 4 0 3962.60 3888.48 382.65 o 13 4 0 1078.49 1093.29 7.29 o 14 4 0 1593.78 1574.34 65.60 o 15 4 0 58.81 54.66 18.22 o 16 4 0 83.29 87.46 43.73 o 17 4 0 2113.31 2153.79 116.62 o 18 4 0 156.31 182.22 29.15 o 1 5 0 7197.39 5386.29 43.73 o 2 5 0 15387.88 16013.11 69.24 o 3 5 0 2321.04 1311.95 40.09 o 4 5 0 27250.19 28028.41 207.73 o 5 5 0 8913.00 9908.89 167.64 o 6 5 0 20974.47 19868.79 379.01 o 7 5 0 14684.58 13658.89 276.97 o 8 5 0 220.50 163.99 14.58 o 9 5 0 18804.89 19697.51 725.22 o 10 5 0 9380.39 9555.39 433.67 o 11 5 0 17144.29 16534.25 156.71 o 12 5 0 13545.88 13979.58 484.69 o 13 5 0 3579.78 3389.21 83.82 o 14 5 0 46.38 127.55 21.87 o 15 5 0 268.14 287.90 36.44 o 16 5 0 11039.64 10962.09 298.83 o 17 5 0 2770.72 2667.64 105.69 o 18 5 0 222.60 298.83 18.22 o 0 6 0 596.62 1399.42 18.22 o 1 6 0 2858.21 3669.82 25.51 o 2 6 0 23813.48 22551.01 262.39 o 3 6 0 369.26 419.10 14.58 o 4 6 0 781.15 703.35 32.80 o 5 6 0 64290.05 64176.36 765.31 o 6 6 0 1180.39 951.17 18.22 o 7 6 0 46970.24 48352.74 743.44 o 8 6 0 3594.43 3578.72 142.13 o 9 6 0 12631.64 12441.68 160.35 o 10 6 0 12942.08 13494.89 604.96 o 11 6 0 6217.16 6191.69 127.55 o 12 6 0 237.80 225.95 54.66 o 13 6 0 3685.34 3870.26 189.50 o 14 6 0 9385.28 8997.81 207.73 o 15 6 0 7439.31 6946.06 200.44 o 16 6 0 968.51 987.61 18.22 o 17 6 0 4951.41 4646.50 371.72 o 18 6 0 2806.40 2612.97 102.04 o 1 7 0 47.83 185.86 83.82 o 2 7 0 6873.73 7970.11 112.97 o 3 7 0 4413.47 3830.17 83.82 o 4 7 0 229490.97 216308.20 2605.68 o 5 7 0 1052.06 1027.70 54.66 o 6 7 0 19490.91 18990.52 710.64 o 7 7 0 6505.70 6993.44 61.95 o 8 7 0 28030.09 27970.10 451.89 o 9 7 0 8851.93 8611.51 196.79 o 10 7 0 766.24 765.31 29.15 o 11 7 0 429.89 426.38 36.44 o 12 7 0 14183.38 14158.16 455.54 o 13 7 0 7889.25 7427.11 233.24 o 14 7 0 518.19 506.56 29.15 o 15 7 0 1492.93 1381.19 58.31 o 16 7 0 3620.01 3549.56 207.73 o 17 7 0 1720.81 2004.37 317.06 o 18 7 0 1966.67 1975.22 40.09 o 0 8 0 52114.64 52503.62 389.94 o 1 8 0 59908.03 58640.64 801.75 o 2 8 0 5569.33 5725.22 120.26 o 3 8 0 17331.42 18527.69 163.99 o 4 8 0 14024.69 14442.41 167.64 o 5 8 0 1437.06 1581.63 36.44 o 6 8 0 1146.29 1246.36 91.11 o 7 8 0 14661.45 14814.13 138.48 o 8 8 0 346.96 466.47 36.44 o 9 8 0 3630.47 3534.98 102.04 o 10 8 0 16089.94 16581.63 368.08 o 11 8 0 310.26 473.76 36.44 o 12 8 0 71.60 131.20 18.22 o 13 8 0 15.71 87.46 14.58 o 14 8 0 4147.18 4198.25 211.37 o 15 8 0 1820.89 1712.83 32.80 o 16 8 0 321.59 502.92 54.66 o 1 9 0 789.43 787.17 47.38 o 2 9 0 402.13 440.96 61.95 o 3 9 0 60.82 120.26 21.87 o 4 9 0 36592.44 37529.14 331.63 o 5 9 0 7255.41 7740.52 98.40 o 6 9 0 0.28 32.80 18.22 o 7 9 0 5829.95 5867.34 233.24 o 8 9 0 24064.93 22908.15 167.64 o 9 9 0 5383.80 5470.11 83.82 o 10 9 0 9401.35 9125.36 233.24 o 11 9 0 17235.23 16989.79 557.58 o 12 9 0 28.40 72.89 51.02 o 13 9 0 874.30 914.72 36.44 o 14 9 0 4453.79 4216.47 174.93 o 15 9 0 253.25 269.68 29.15 o 16 9 0 766.47 830.90 29.15 o 17 9 0 789.86 860.06 32.80 o 0 10 0 35.86 127.55 21.87 o 1 10 0 172.55 142.13 29.15 o 2 10 0 23211.37 23979.58 222.30 o 3 10 0 198.65 349.85 36.44 o 4 10 0 6438.64 6089.65 94.75 o 5 10 0 564.89 787.17 32.80 o 6 10 0 12565.95 12091.83 18.22 o 7 10 0 14683.22 14952.62 266.03 o 8 10 0 873.43 772.59 61.95 o 9 10 0 1759.77 1760.20 47.38 o 10 10 0 27035.40 27376.08 845.48 o 11 10 0 5959.27 5674.20 116.62 o 12 10 0 6914.39 7048.10 291.55 o 13 10 0 23.92 83.82 25.51 o 14 10 0 1355.40 1359.33 61.95 o 15 10 0 3950.84 3793.73 94.75 o 16 10 0 2894.88 2846.21 76.53 o 1 11 0 6773.88 6268.22 109.33 o 2 11 0 18934.35 19238.33 193.15 o 3 11 0 13847.64 13374.63 386.30 o 4 11 0 4231.66 4442.42 51.02 o 5 11 0 26977.66 25575.79 269.68 o 6 11 0 40625.53 39941.67 557.58 o 7 11 0 32702.18 32368.79 371.72 o 8 11 0 147.40 222.30 54.66 o 9 11 0 9351.14 9274.78 251.46 o 10 11 0 109.98 94.75 61.95 o 11 11 0 1.47 51.02 18.22 o 12 11 0 156.31 207.73 21.87 o 13 11 0 1133.71 1151.60 47.38 o 14 11 0 4108.81 4092.56 87.46 o 15 11 0 347.85 451.89 72.89 o 16 11 0 5345.49 5375.36 156.71 o 0 12 0 759.34 652.33 21.87 o 1 12 0 509.29 524.78 25.51 o 2 12 0 17940.27 17638.48 309.77 o 3 12 0 74.38 204.08 76.53 o 4 12 0 505.93 670.55 25.51 o 5 12 0 2055.72 1978.86 69.24 o 6 12 0 3556.65 3370.99 102.04 o 7 12 0 1027.27 1016.76 43.73 o 8 12 0 11003.68 11133.38 255.10 o 9 12 0 453.72 517.49 36.44 o 10 12 0 1421.66 1435.86 51.02 o 11 12 0 297.40 302.48 43.73 o 12 12 0 4192.60 4278.42 138.48 o 13 12 0 2716.46 2864.43 149.42 o 14 12 0 882.52 867.35 25.51 o 15 12 0 352.15 404.52 58.31 o 1 13 0 2869.81 2707.72 21.87 o 2 13 0 1016.17 1049.56 36.44 o 3 13 0 3495.52 3553.21 200.44 o 4 13 0 1403.39 1279.15 32.80 o 5 13 0 6643.92 6559.76 153.06 o 6 13 0 30377.55 30973.02 564.87 o 7 13 0 574.42 528.43 40.09 o 8 13 0 1357.78 1319.24 36.44 o 9 13 0 10064.88 9402.33 594.02 o 10 13 0 13945.32 13822.88 302.48 o 11 13 0 5297.15 5338.92 116.62 o 12 13 0 6572.35 6377.55 167.64 o 13 13 0 4617.24 4774.05 120.26 o 14 13 0 660.84 623.18 51.02 o 15 13 0 1302.63 1355.68 76.53 o 0 14 0 62774.74 67252.15 1596.21 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