#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:44:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181089 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216942.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_2216942_Fobs loop_ _publ_author_name 'Aghabozorg, Hossein' 'Derikvand, Zohreh' 'Nemati, Andya' 'Bahrami, Zohreh' 'Attar Gharamaleki, Jafar' _publ_section_title ; Poly[piperazinediium [aquabis(\m-pyridine-2,5-dicarboxylato)zincate] dihydrate] ; _journal_coeditor_code BT2642 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m111 _journal_volume 64 _journal_year 2008 _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 100.567 _cell_angle_gamma 90.000 _cell_length_a 13.17520 _cell_length_b 11.9066 _cell_length_c 13.6902 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file bt2642Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zna10b8 P 21/c R = 0.03 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.74 _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 -x,-y,-z x,1/2-y,1/2+z 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 _refln_sint/lambda 1 0 0 13011.10 13011.10 114.07 o 0.03860 2 0 0 1094.71 1094.71 33.09 o 0.07721 3 0 0 21863.82 21863.82 147.86 o 0.11581 4 0 0 8078.90 8078.90 89.88 o 0.15442 5 0 0 1086.37 1086.37 32.96 o 0.19302 6 0 0 21632.40 21632.40 147.08 o 0.23163 7 0 0 2821.39 2821.39 53.12 o 0.27023 8 0 0 7.97 7.97 2.82 o 0.30884 9 0 0 5503.95 5503.95 74.19 o 0.34744 10 0 0 359.30 359.30 18.96 o 0.38605 11 0 0 273.42 273.42 16.54 o 0.42465 12 0 0 1515.79 1515.79 38.93 o 0.46326 13 0 0 693.51 693.51 26.33 o 0.50186 14 0 0 72.34 72.34 8.51 o 0.54047 15 0 0 4312.18 4312.18 65.67 o 0.57907 16 0 0 66.06 66.06 8.13 o 0.61768 17 0 0 185.13 185.13 13.61 o 0.65628 18 0 0 461.77 461.77 21.49 o 0.69489 1 1 0 2095.27 2095.27 45.77 o 0.05704 2 1 0 1508.07 1508.07 38.83 o 0.08789 3 1 0 5085.41 5085.41 71.31 o 0.12319 4 1 0 24266.86 24266.86 155.78 o 0.16003 5 1 0 270.98 270.98 16.46 o 0.19754 6 1 0 330.44 330.44 18.18 o 0.23540 7 1 0 2876.12 2876.12 53.63 o 0.27348 8 1 0 780.05 780.05 27.93 o 0.31168 9 1 0 209.23 209.23 14.46 o 0.34997 10 1 0 278.10 278.10 16.68 o 0.38833 11 1 0 4388.48 4388.48 66.25 o 0.42672 12 1 0 137.22 137.22 11.71 o 0.46516 13 1 0 198.90 198.90 14.10 o 0.50362 14 1 0 670.57 670.57 25.90 o 0.54210 15 1 0 497.93 497.93 22.31 o 0.58059 16 1 0 3321.28 3321.28 57.63 o 0.61910 17 1 0 1423.13 1423.13 37.72 o 0.65762 18 1 0 92.97 92.97 9.64 o 0.69615 0 2 0 22984.39 22984.39 151.61 o 0.08399 1 2 0 989.36 989.36 31.45 o 0.09243 2 2 0 3403.44 3403.44 58.34 o 0.11408 3 2 0 262.91 262.91 16.21 o 0.14306 4 2 0 2522.55 2522.55 50.22 o 0.17578 5 2 0 455.39 455.39 21.34 o 0.21050 6 2 0 2880.40 2880.40 53.67 o 0.24639 7 2 0 1260.90 1260.90 35.51 o 0.28298 8 2 0 1.58 1.58 1.26 o 0.32005 9 2 0 1549.61 1549.61 39.37 o 0.35745 10 2 0 18.04 18.04 4.25 o 0.39508 11 2 0 3.76 3.76 1.94 o 0.43288 12 2 0 471.20 471.20 21.71 o 0.47081 13 2 0 684.19 684.19 26.16 o 0.50884 14 2 0 14.11 14.11 3.76 o 0.54695 15 2 0 66.20 66.20 8.14 o 0.58513 16 2 0 239.77 239.77 15.48 o 0.62336 17 2 0 24.20 24.20 4.92 o 0.66163 18 2 0 9.01 9.01 3.00 o 0.69994 1 3 0 4577.80 4577.80 67.66 o 0.13176 2 3 0 15683.15 15683.15 125.23 o 0.14776 3 3 0 405.42 405.42 20.14 o 0.17113 4 3 0 16082.51 16082.51 126.82 o 0.19929 5 3 0 10244.15 10244.15 101.21 o 0.23050 6 3 0 1155.61 1155.61 33.99 o 0.26367 7 3 0 5521.65 5521.65 74.31 o 0.29816 8 3 0 3637.87 3637.87 60.31 o 0.33354 9 3 0 46.90 46.90 6.85 o 0.36958 10 3 0 1190.50 1190.50 34.50 o 0.40608 11 3 0 3799.82 3799.82 61.64 o 0.44295 12 3 0 1140.99 1140.99 33.78 o 0.48008 13 3 0 988.73 988.73 31.44 o 0.51743 14 3 0 201.29 201.29 14.19 o 0.55496 15 3 0 530.02 530.02 23.02 o 0.59262 16 3 0 843.93 843.93 29.05 o 0.63039 17 3 0 694.40 694.40 26.35 o 0.66826 18 3 0 1085.60 1085.60 32.95 o 0.70621 0 4 0 7416.19 7416.19 86.12 o 0.16797 1 4 0 1652.88 1652.88 40.66 o 0.17235 2 4 0 1495.89 1495.89 38.68 o 0.18487 3 4 0 832.59 832.59 28.85 o 0.20403 4 4 0 6459.80 6459.80 80.37 o 0.22817 5 4 0 65.86 65.86 8.12 o 0.25588 6 4 0 77.47 77.47 8.80 o 0.28612 7 4 0 1985.60 1985.60 44.56 o 0.31818 8 4 0 207.84 207.84 14.42 o 0.35156 9 4 0 531.47 531.47 23.05 o 0.38592 10 4 0 7.61 7.61 2.76 o 0.42101 11 4 0 142.59 142.59 11.94 o 0.45667 12 4 0 147.09 147.09 12.13 o 0.49277 13 4 0 80.68 80.68 8.98 o 0.52923 14 4 0 62.73 62.73 7.92 o 0.56597 15 4 0 4.40 4.40 2.10 o 0.60294 16 4 0 862.46 862.46 29.37 o 0.64011 17 4 0 32.55 32.55 5.71 o 0.67744 18 4 0 391.29 391.29 19.78 o 0.71490 1 5 0 8098.82 8098.82 89.99 o 0.21349 2 5 0 6589.52 6589.52 81.18 o 0.22371 3 5 0 1417.36 1417.36 37.65 o 0.23979 4 5 0 1000.20 1000.20 31.63 o 0.26064 5 5 0 184.25 184.25 13.57 o 0.28521 6 5 0 330.89 330.89 18.19 o 0.31263 7 5 0 1174.15 1174.15 34.27 o 0.34222 8 5 0 599.48 599.48 24.48 o 0.37345 9 5 0 537.60 537.60 23.19 o 0.40596 10 5 0 445.46 445.46 21.11 o 0.43945 11 5 0 4.84 4.84 2.20 o 0.47373 12 5 0 360.24 360.24 18.98 o 0.50862 13 5 0 221.68 221.68 14.89 o 0.54401 14 5 0 382.13 382.13 19.55 o 0.57982 15 5 0 259.45 259.45 16.11 o 0.61596 16 5 0 162.46 162.46 12.75 o 0.65239 17 5 0 257.67 257.67 16.05 o 0.68905 18 5 0 60.74 60.74 7.79 o 0.72592 0 6 0 21580.53 21580.53 146.90 o 0.25196 1 6 0 4965.53 4965.53 70.47 o 0.25490 2 6 0 3332.57 3332.57 57.73 o 0.26353 3 6 0 29148.29 29148.29 170.73 o 0.27730 4 6 0 199.57 199.57 14.13 o 0.29552 5 6 0 1046.80 1046.80 32.35 o 0.31740 6 6 0 11802.11 11802.11 108.64 o 0.34225 7 6 0 3731.66 3731.66 61.09 o 0.36947 8 6 0 849.01 849.01 29.14 o 0.39858 9 6 0 2452.17 2452.17 49.52 o 0.42919 10 6 0 551.45 551.45 23.48 o 0.46100 11 6 0 264.90 264.90 16.28 o 0.49378 12 6 0 2922.35 2922.35 54.06 o 0.52734 13 6 0 919.95 919.95 30.33 o 0.56156 14 6 0 248.78 248.78 15.77 o 0.59631 15 6 0 465.57 465.57 21.58 o 0.63151 16 6 0 653.78 653.78 25.57 o 0.66709 17 6 0 29.74 29.74 5.45 o 0.70299 18 6 0 639.14 639.14 25.28 o 0.73916 1 7 0 730.61 730.61 27.03 o 0.29648 2 7 0 1886.13 1886.13 43.43 o 0.30393 3 7 0 269.82 269.82 16.43 o 0.31595 4 7 0 2684.58 2684.58 51.81 o 0.33205 5 7 0 2585.72 2585.72 50.85 o 0.35166 6 7 0 22.41 22.41 4.73 o 0.37425 7 7 0 436.25 436.25 20.89 o 0.39929 8 7 0 94.50 94.50 9.72 o 0.42637 9 7 0 49.92 49.92 7.07 o 0.45511 10 7 0 524.27 524.27 22.90 o 0.48522 11 7 0 1564.29 1564.29 39.55 o 0.51647 12 7 0 2227.86 2227.86 47.20 o 0.54865 13 7 0 381.00 381.00 19.52 o 0.58161 14 7 0 403.38 403.38 20.08 o 0.61523 15 7 0 23.53 23.53 4.85 o 0.64941 16 7 0 15.62 15.62 3.95 o 0.68406 17 7 0 1154.44 1154.44 33.98 o 0.71911 18 7 0 745.45 745.45 27.30 o 0.75450 0 8 0 794.54 794.54 28.19 o 0.33595 1 8 0 1.15 1.15 1.07 o 0.33816 2 8 0 84.97 84.97 9.22 o 0.34471 3 8 0 891.40 891.40 29.86 o 0.35535 4 8 0 1802.81 1802.81 42.46 o 0.36974 5 8 0 24.51 24.51 4.95 o 0.38745 6 8 0 709.86 709.86 26.64 o 0.40806 7 8 0 1416.73 1416.73 37.64 o 0.43115 8 8 0 1196.23 1196.23 34.59 o 0.45634 9 8 0 782.62 782.62 27.98 o 0.48330 10 8 0 848.16 848.16 29.12 o 0.51176 11 8 0 17.23 17.23 4.15 o 0.54147 12 8 0 611.80 611.80 24.73 o 0.57225 13 8 0 73.55 73.55 8.58 o 0.60393 14 8 0 0.28 0.28 0.53 o 0.63637 15 8 0 379.98 379.98 19.49 o 0.66947 16 8 0 2.98 2.98 1.73 o 0.70313 17 8 0 174.63 174.63 13.21 o 0.73727 18 8 0 40.19 40.19 6.34 o 0.77183 1 9 0 4776.07 4776.07 69.11 o 0.37991 2 9 0 5131.90 5131.90 71.64 o 0.38575 3 9 0 2224.61 2224.61 47.17 o 0.39529 4 9 0 4043.41 4043.41 63.59 o 0.40827 5 9 0 3132.39 3132.39 55.97 o 0.42438 6 9 0 1453.03 1453.03 38.12 o 0.44327 7 9 0 1366.24 1366.24 36.96 o 0.46461 8 9 0 4723.26 4723.26 68.73 o 0.48808 9 9 0 1949.65 1949.65 44.15 o 0.51338 10 9 0 1100.00 1100.00 33.17 o 0.54025 11 9 0 529.65 529.65 23.01 o 0.56848 12 9 0 54.55 54.55 7.39 o 0.59787 13 9 0 12.88 12.88 3.59 o 0.62826 14 9 0 320.96 320.96 17.92 o 0.65950 15 9 0 1738.32 1738.32 41.69 o 0.69149 16 9 0 40.31 40.31 6.35 o 0.72413 17 9 0 118.80 118.80 10.90 o 0.75733 18 9 0 1251.27 1251.27 35.37 o 0.79102 0 10 0 2089.05 2089.05 45.71 o 0.41994 1 10 0 718.55 718.55 26.81 o 0.42171 2 10 0 9.53 9.53 3.09 o 0.42697 3 10 0 17.25 17.25 4.15 o 0.43561 4 10 0 724.48 724.48 26.92 o 0.44743 5 10 0 2890.35 2890.35 53.76 o 0.46217 6 10 0 182.67 182.67 13.52 o 0.47958 7 10 0 1464.95 1464.95 38.27 o 0.49937 8 10 0 119.07 119.07 10.91 o 0.52127 9 10 0 211.75 211.75 14.55 o 0.54503 10 10 0 60.06 60.06 7.75 o 0.57042 11 10 0 545.85 545.85 23.36 o 0.59722 12 10 0 907.83 907.83 30.13 o 0.62526 13 10 0 27.90 27.90 5.28 o 0.65438 14 10 0 1.01 1.01 1.01 o 0.68443 15 10 0 640.86 640.86 25.32 o 0.71531 16 10 0 755.98 755.98 27.50 o 0.74691 17 10 0 1.51 1.51 1.23 o 0.77913 18 10 0 19.02 19.02 4.36 o 0.81192 1 11 0 243.87 243.87 15.62 o 0.46354 2 11 0 95.77 95.77 9.79 o 0.46834 3 11 0 2232.95 2232.95 47.25 o 0.47623 4 11 0 1235.33 1235.33 35.15 o 0.48706 5 11 0 242.86 242.86 15.58 o 0.50064 6 11 0 14.36 14.36 3.79 o 0.51675 7 11 0 1169.27 1169.27 34.19 o 0.53517 8 11 0 83.58 83.58 9.14 o 0.55566 9 11 0 80.36 80.36 8.96 o 0.57801 10 11 0 262.48 262.48 16.20 o 0.60201 11 11 0 664.24 664.24 25.77 o 0.62746 12 11 0 0.82 0.82 0.91 o 0.65421 13 11 0 190.94 190.94 13.82 o 0.68209 14 11 0 310.07 310.07 17.61 o 0.71097 15 11 0 4.70 4.70 2.17 o 0.74074 16 11 0 0.31 0.31 0.56 o 0.77130 17 11 0 243.33 243.33 15.60 o 0.80255 18 11 0 4.18 4.18 2.04 o 0.83441 0 12 0 3198.49 3198.49 56.56 o 0.50392 1 12 0 1442.63 1442.63 37.98 o 0.50540 2 12 0 1343.50 1343.50 36.65 o 0.50980 3 12 0 6963.55 6963.55 83.45 o 0.51706 4 12 0 640.92 640.92 25.32 o 0.52705 5 12 0 417.33 417.33 20.43 o 0.53963 6 12 0 3727.58 3727.58 61.05 o 0.55461 7 12 0 764.01 764.01 27.64 o 0.57181 8 12 0 271.55 271.55 16.48 o 0.59103 9 12 0 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139.80 11.82 o 0.71937 10 15 0 324.43 324.43 18.01 o 0.73879 11 15 0 582.11 582.11 24.13 o 0.75968 12 15 0 356.71 356.71 18.89 o 0.78191 13 15 0 3.08 3.08 1.75 o 0.80538 14 15 0 1325.43 1325.43 36.41 o 0.82999 15 15 0 1255.06 1255.06 35.43 o 0.85563 16 15 0 69.99 69.99 8.37 o 0.88221 17 15 0 181.49 181.49 13.47 o 0.90966 18 15 0 450.51 450.51 21.23 o 0.93789 0 16 0 17.64 17.64 4.20 o 0.67190 1 16 0 120.92 120.92 11.00 o 0.67300 2 16 0 129.62 129.62 11.39 o 0.67632 3 16 0 971.57 971.57 31.17 o 0.68180 4 16 0 181.71 181.71 13.48 o 0.68941 5 16 0 64.04 64.04 8.00 o 0.69907 6 16 0 163.23 163.23 12.78 o 0.71070 7 16 0 152.24 152.24 12.34 o 0.72420 8 16 0 0.04 0.04 0.20 o 0.73948 9 16 0 400.88 400.88 20.02 o 0.75641 10 16 0 302.44 302.44 17.39 o 0.77490 11 16 0 49.77 49.77 7.06 o 0.79484 12 16 0 68.97 68.97 8.30 o 0.81612 13 16 0 311.41 311.41 17.65 o 0.83864 14 16 0 26.33 26.33 5.13 o 0.86229 15 16 0 31.39 31.39 5.60 o 0.88700 16 16 0 7.86 7.86 2.80 o 0.91267 17 16 0 165.89 165.89 12.88 o 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