#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2018047.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_2018047_Fobs loop_ _publ_author_name 'Ghadermazi, Mohammad' 'Olmstead, Marilyn M.' 'Attar Gharamaleki, Jafar' 'Rostami, Shahideh' _publ_section_title ; Statistically disordered short hydrogen bonds in (pipzH~2~)(cdoH)~2~ and a comparison with (pipzH~2~)(cdo)·H~2~O (pipz is piperazine and cdoH~2~ is chelidonic acid) ; _journal_coeditor_code SK3402 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o134 _journal_page_last o138 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.377 _cell_angle_beta 94.110 _cell_angle_gamma 104.538 _cell_length_a 6.7880 _cell_length_b 8.0650 _cell_length_c 8.5675 _exptl_crystal_F_000 236.00 _reflns_d_resolution_high 0.6794 _[local]_cod_data_source_file sk3402IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' mn2018 in P-1 Mohammad's sample J [pipH2][chelH]2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 53.40 _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' 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 1 0 0 62.21 68.37 0.77 o 2 0 0 1014.75 985.45 11.04 o 3 0 0 126.63 136.09 1.03 o 4 0 0 575.03 605.65 4.50 o 5 0 0 371.65 372.86 2.77 o 6 0 0 1.89 2.02 0.10 o 7 0 0 11.99 12.47 0.24 o 8 0 0 71.69 69.57 1.01 o -8 1 0 28.49 28.68 0.53 o -7 1 0 1.34 0.98 0.10 o -6 1 0 2.61 1.52 0.10 o -5 1 0 73.68 76.81 1.56 o -4 1 0 137.81 153.41 1.18 o -3 1 0 424.97 442.06 5.07 o -1 1 0 605.96 564.75 7.04 o 0 1 0 43.10 47.63 0.68 o 2 1 0 2851.70 2975.18 41.50 o 3 1 0 50.77 56.23 0.47 o 4 1 0 84.98 77.76 0.64 o 5 1 0 16.82 20.61 0.25 o 6 1 0 486.36 488.80 4.24 o 7 1 0 3.86 4.11 0.19 o 8 1 0 102.25 103.60 1.93 o 9 1 0 3.20 3.00 0.36 o -9 2 0 20.02 20.14 0.62 o -8 2 0 18.72 18.48 0.43 o -7 2 0 3.01 3.04 0.15 o -6 2 0 127.06 137.08 1.11 o -5 2 0 64.86 61.08 0.54 o -4 2 0 1522.61 1575.36 11.61 o -3 2 0 35.99 40.15 0.34 o -2 2 0 208.14 209.49 3.91 o -1 2 0 55.84 53.54 0.72 o 0 2 0 34.26 43.72 0.51 o 1 2 0 142.88 156.10 1.36 o 2 2 0 1998.55 2159.98 18.45 o 3 2 0 278.89 342.02 2.52 o 4 2 0 162.86 166.93 1.29 o 5 2 0 79.14 83.35 0.86 o 6 2 0 27.59 28.43 0.66 o 7 2 0 67.37 65.67 0.76 o 8 2 0 6.17 6.63 0.45 o 9 2 0 4.69 4.31 0.42 o -9 3 0 43.23 42.99 0.98 o -8 3 0 192.84 192.18 3.53 o -7 3 0 5.51 5.51 0.20 o -6 3 0 465.25 479.12 4.08 o -5 3 0 62.52 65.48 0.57 o -4 3 0 0.90 1.14 0.06 o -3 3 0 197.31 188.07 1.62 o -2 3 0 739.17 768.63 9.71 o -1 3 0 6.18 6.91 0.17 o 0 3 0 1846.02 1992.10 28.81 o 1 3 0 35.90 54.01 0.53 o 2 3 0 12.65 11.72 0.19 o 3 3 0 43.22 47.66 0.52 o 4 3 0 20.55 17.30 0.28 o 5 3 0 109.13 104.87 1.05 o 6 3 0 3.73 3.73 0.18 o 7 3 0 6.43 6.59 0.24 o 8 3 0 12.43 14.16 0.62 o -9 4 0 9.58 11.63 0.54 o -8 4 0 2.66 2.56 0.22 o -7 4 0 77.33 81.63 0.86 o -6 4 0 0.29 1.28 0.37 o -5 4 0 14.46 14.97 0.25 o -4 4 0 97.15 96.79 0.91 o -3 4 0 246.02 245.03 2.24 o -2 4 0 476.03 487.00 4.58 o -1 4 0 309.24 341.25 2.52 o 0 4 0 309.23 316.21 2.33 o 1 4 0 31.99 34.59 0.39 o 2 4 0 9.09 8.63 0.39 o 3 4 0 133.18 142.36 1.34 o 4 4 0 6.85 5.57 0.26 o 5 4 0 28.49 34.16 0.47 o 6 4 0 0.10 -0.02 0.11 o 7 4 0 29.98 28.77 0.59 o 8 4 0 0.01 0.15 0.27 o -9 5 0 42.20 44.06 1.04 o -8 5 0 4.27 3.66 0.27 o -7 5 0 6.32 5.59 0.20 o -6 5 0 12.38 15.29 0.28 o -5 5 0 39.41 35.55 0.44 o -4 5 0 78.62 80.39 0.93 o -3 5 0 105.56 103.08 1.06 o -2 5 0 5.30 5.38 0.11 o -1 5 0 265.20 266.48 1.98 o 0 5 0 92.24 85.09 0.63 o 1 5 0 9.60 8.00 0.18 o 2 5 0 7.48 5.43 0.17 o 3 5 0 11.47 14.37 0.26 o 4 5 0 36.77 36.84 0.49 o 5 5 0 17.14 20.26 0.35 o 6 5 0 6.75 7.23 0.24 o 7 5 0 24.02 23.06 0.77 o -9 6 0 0.61 0.24 0.24 o -8 6 0 0.06 0.16 0.18 o -7 6 0 4.00 5.14 0.20 o -6 6 0 58.09 54.54 0.63 o -5 6 0 16.21 13.35 0.26 o -4 6 0 9.65 9.55 0.20 o -3 6 0 21.59 20.82 0.29 o -2 6 0 413.76 399.71 3.40 o -1 6 0 65.92 63.75 0.55 o 0 6 0 70.14 54.94 0.59 o 1 6 0 233.54 236.13 2.12 o 2 6 0 38.22 32.85 0.43 o 3 6 0 28.83 29.27 0.42 o 4 6 0 2.50 3.24 0.17 o 5 6 0 20.52 22.61 0.39 o 6 6 0 7.97 8.58 0.27 o 7 6 0 0.88 0.98 0.33 o -9 7 0 26.55 28.91 0.63 o -8 7 0 0.50 0.21 0.16 o -7 7 0 81.84 80.44 0.88 o -6 7 0 17.87 19.72 0.35 o -5 7 0 5.42 5.20 0.18 o -4 7 0 407.18 389.01 3.36 o -3 7 0 47.16 45.59 0.53 o -2 7 0 650.52 622.24 5.24 o -1 7 0 466.55 453.97 4.82 o 0 7 0 0.07 0.17 0.10 o 1 7 0 2.73 2.48 0.20 o 2 7 0 263.92 265.25 2.41 o 3 7 0 3.92 4.45 0.19 o 4 7 0 19.15 20.61 0.37 o 5 7 0 17.68 17.54 0.37 o 6 7 0 67.46 72.59 0.88 o -8 8 0 1.85 1.81 0.21 o -7 8 0 4.81 5.15 0.22 o -6 8 0 42.60 41.84 0.55 o -5 8 0 32.11 31.10 0.45 o -4 8 0 303.92 294.48 3.35 o -3 8 0 378.56 357.96 3.53 o -2 8 0 15.33 12.38 0.33 o -1 8 0 380.23 365.00 3.96 o 0 8 0 210.66 206.47 2.37 o 1 8 0 1.54 2.16 0.15 o 2 8 0 71.51 73.77 0.93 o 3 8 0 5.06 5.45 0.34 o 4 8 0 517.86 543.59 4.80 o 5 8 0 5.25 6.16 0.26 o -8 9 0 65.35 62.18 3.02 o -7 9 0 25.93 27.61 0.47 o -6 9 0 268.34 270.46 2.47 o -5 9 0 131.11 127.86 1.28 o -4 9 0 36.00 32.88 0.47 o -3 9 0 73.97 70.12 0.98 o -2 9 0 9.26 8.29 0.29 o -1 9 0 51.30 49.10 0.76 o 0 9 0 14.77 15.66 0.40 o 2 9 0 236.19 242.43 2.29 o 3 9 0 21.55 22.80 0.37 o 4 9 0 2.19 1.80 0.21 o -7 10 0 17.81 18.20 0.39 o -6 10 0 19.67 20.20 0.39 o -5 10 0 19.20 19.82 0.37 o -4 10 0 47.40 47.61 0.78 o -3 10 0 16.53 14.95 0.41 o -2 10 0 40.19 40.21 0.69 o -1 10 0 57.15 53.23 0.85 o 0 10 0 222.58 212.24 2.50 o 1 10 0 6.93 5.75 0.30 o 2 10 0 0.01 0.24 0.31 o 3 10 0 13.09 12.76 0.54 o -5 11 0 0.08 -0.06 0.19 o -4 11 0 118.59 127.64 1.68 o -3 11 0 0.34 0.46 0.19 o -2 11 0 219.19 225.73 3.60 o -1 11 0 2.27 2.55 0.25 o 0 11 0 8.52 9.78 0.37 o 1 11 0 8.63 9.28 0.70 o -1 -11 1 40.64 41.06 1.01 o 0 -11 1 15.67 16.77 0.47 o 1 -11 1 21.25 19.07 0.48 o 2 -11 1 17.35 18.89 0.48 o 3 -11 1 3.10 2.56 0.25 o 4 -11 1 30.96 32.43 0.76 o 5 -11 1 22.16 23.05 0.55 o -3 -10 1 16.63 17.89 0.48 o -2 -10 1 30.42 32.91 0.66 o -1 -10 1 7.07 7.55 0.33 o 0 -10 1 82.24 90.35 1.25 o 1 -10 1 76.48 77.22 1.10 o 2 -10 1 61.92 62.95 0.95 o 3 -10 1 4.76 4.73 0.27 o 4 -10 1 1.95 1.96 0.21 o 5 -10 1 0.35 0.31 0.13 o 6 -10 1 17.44 19.02 0.38 o 7 -10 1 171.24 178.15 2.41 o -4 -9 1 55.03 57.14 1.48 o -3 -9 1 2.49 2.41 0.20 o -2 -9 1 155.06 164.12 1.81 o -1 -9 1 2.04 2.90 0.31 o 0 -9 1 24.46 27.32 0.53 o 1 -9 1 0.01 -0.02 0.14 o 2 -9 1 31.62 28.66 0.62 o 3 -9 1 16.59 17.33 0.41 o 4 -9 1 1.97 1.80 0.14 o 5 -9 1 128.13 129.06 2.08 o 6 -9 1 15.20 14.28 0.32 o 7 -9 1 1.20 1.27 0.18 o 8 -9 1 68.60 67.43 1.06 o -5 -8 1 21.07 23.35 0.44 o -4 -8 1 0.22 0.89 0.15 o -3 -8 1 3.70 3.23 0.19 o -2 -8 1 1.88 1.10 0.14 o -1 -8 1 5.82 5.91 0.21 o 0 -8 1 27.28 27.46 0.51 o 1 -8 1 21.92 18.41 0.40 o 2 -8 1 1.62 2.07 0.21 o 3 -8 1 60.45 59.69 0.66 o 4 -8 1 14.20 11.48 0.35 o 5 -8 1 73.45 72.20 0.80 o 6 -8 1 138.04 132.19 1.31 o 7 -8 1 14.09 14.55 0.55 o 8 -8 1 33.62 34.35 0.68 o -6 -7 1 7.00 7.23 0.33 o -5 -7 1 0.01 -0.04 0.12 o -4 -7 1 31.82 32.72 0.49 o -3 -7 1 30.61 32.84 0.47 o -2 -7 1 179.40 178.69 1.69 o -1 -7 1 0.14 1.05 0.16 o 0 -7 1 5.55 3.38 0.23 o 1 -7 1 15.92 13.74 0.31 o 2 -7 1 182.60 184.98 1.67 o 3 -7 1 160.65 159.11 1.77 o 4 -7 1 27.87 28.94 0.40 o 5 -7 1 1.24 1.13 0.13 o 6 -7 1 162.48 173.46 1.64 o 7 -7 1 0.19 0.44 0.12 o 8 -7 1 75.03 79.12 1.15 o 9 -7 1 0.23 0.34 0.40 o -7 -6 1 0.11 0.42 0.19 o -6 -6 1 35.96 36.30 1.04 o -5 -6 1 0.03 -0.03 0.11 o -4 -6 1 16.13 18.63 0.34 o -3 -6 1 6.80 10.14 0.24 o -2 -6 1 17.44 14.27 0.26 o -1 -6 1 71.62 67.09 0.71 o 0 -6 1 172.79 178.49 1.63 o 1 -6 1 4.77 4.27 0.11 o 2 -6 1 7.37 6.32 0.16 o 3 -6 1 130.73 133.06 1.23 o 4 -6 1 161.94 155.86 1.44 o 5 -6 1 46.56 47.65 0.55 o 6 -6 1 97.47 106.46 1.07 o 7 -6 1 4.32 4.89 0.19 o 8 -6 1 52.01 53.30 0.85 o 9 -6 1 0.33 0.33 0.19 o -7 -5 1 4.14 3.17 0.25 o -6 -5 1 0.01 0.08 0.13 o -5 -5 1 1.53 0.45 0.12 o -4 -5 1 21.86 26.99 0.39 o -3 -5 1 3.07 3.59 0.28 o -2 -5 1 257.16 286.04 2.53 o -1 -5 1 0.37 0.56 0.07 o 0 -5 1 3.27 2.55 0.16 o 1 -5 1 14.38 16.70 0.19 o 2 -5 1 1.34 0.39 0.13 o 3 -5 1 54.67 52.47 0.55 o 4 -5 1 225.23 227.86 2.00 o 5 -5 1 5.59 5.15 0.16 o 6 -5 1 4.97 3.37 0.17 o 7 -5 1 10.05 9.61 0.31 o 8 -5 1 34.06 33.02 0.63 o 9 -5 1 8.98 10.09 0.39 o -8 -4 1 20.92 21.42 0.77 o -7 -4 1 45.40 44.03 0.74 o -6 -4 1 3.96 4.40 0.20 o -5 -4 1 28.43 32.89 0.46 o -4 -4 1 164.01 165.11 2.37 o -3 -4 1 41.71 52.90 0.59 o -2 -4 1 172.29 168.43 1.53 o -1 -4 1 178.16 214.32 2.30 o 0 -4 1 20.12 16.19 0.17 o 1 -4 1 116.41 126.91 0.97 o 2 -4 1 1361.88 1317.86 13.78 o 3 -4 1 405.65 417.29 3.52 o 4 -4 1 160.49 138.78 1.25 o 5 -4 1 0.91 0.69 0.08 o 6 -4 1 61.31 55.97 0.91 o 7 -4 1 12.48 12.83 0.49 o 8 -4 1 296.61 294.00 3.30 o 9 -4 1 10.07 10.34 0.39 o -8 -3 1 14.85 14.82 0.60 o -7 -3 1 4.58 6.11 0.28 o -6 -3 1 15.19 14.15 0.29 o -5 -3 1 29.87 32.54 0.43 o -4 -3 1 29.10 32.86 0.61 o -3 -3 1 630.66 701.52 6.14 o -2 -3 1 560.62 661.90 5.86 o -1 -3 1 483.83 566.41 4.97 o 0 -3 1 2135.59 2334.11 24.22 o 1 -3 1 66.29 64.29 0.50 o 2 -3 1 388.23 358.00 3.00 o 3 -3 1 342.15 354.86 2.60 o 4 -3 1 301.60 295.67 2.20 o 5 -3 1 66.92 70.47 0.60 o 6 -3 1 253.60 267.46 2.35 o 7 -3 1 1.15 1.11 0.16 o 8 -3 1 198.38 192.37 2.26 o 9 -3 1 93.26 90.53 1.24 o -9 -2 1 5.47 5.74 0.45 o -8 -2 1 14.00 14.24 0.67 o -7 -2 1 87.20 88.97 1.28 o -6 -2 1 31.47 32.31 0.53 o -5 -2 1 0.10 0.14 0.09 o -4 -2 1 413.34 469.45 3.45 o -3 -2 1 353.94 388.96 2.85 o -2 -2 1 275.02 292.71 2.78 o -1 -2 1 4.81 6.99 0.12 o 0 -2 1 1766.97 1735.17 14.73 o 1 -2 1 316.61 308.48 3.51 o 2 -2 1 228.77 230.38 1.70 o 3 -2 1 20.27 18.52 0.91 o 4 -2 1 1940.67 2016.45 14.80 o 5 -2 1 205.26 209.32 1.60 o 6 -2 1 954.32 942.33 6.90 o 7 -2 1 75.52 78.40 1.04 o 8 -2 1 6.93 8.09 0.31 o 9 -2 1 2.58 2.44 0.23 o -9 -1 1 0.17 0.57 0.27 o -8 -1 1 2.62 2.76 0.21 o -7 -1 1 61.49 61.74 0.71 o -6 -1 1 13.85 16.67 0.29 o -5 -1 1 347.58 365.46 2.72 o -4 -1 1 626.38 634.68 4.69 o -3 -1 1 0.30 0.18 0.08 o -2 -1 1 52.37 65.14 0.65 o -1 -1 1 20.83 20.11 0.22 o 0 -1 1 364.30 322.87 5.62 o 1 -1 1 1301.46 1188.79 16.84 o 3 -1 1 0.17 0.27 0.04 o 4 -1 1 2029.06 2092.14 22.75 o 5 -1 1 40.00 48.82 0.45 o 6 -1 1 189.62 182.49 1.44 o 7 -1 1 1.13 1.38 0.13 o 8 -1 1 31.92 29.51 0.54 o 9 -1 1 53.93 52.93 1.28 o -8 0 1 20.23 19.82 0.42 o -7 0 1 33.61 33.22 0.39 o -6 0 1 121.18 116.15 0.96 o -5 0 1 890.34 893.30 6.59 o -4 0 1 1.29 1.49 0.09 o -3 0 1 1.23 1.90 0.09 o -2 0 1 20.76 17.67 0.17 o -1 0 1 82.30 92.33 2.19 o 0 0 1 406.74 437.11 6.58 o 1 0 1 54.58 56.57 0.66 o 3 0 1 196.44 204.78 1.87 o 4 0 1 0.69 1.07 0.11 o 5 0 1 163.53 164.30 1.61 o 6 0 1 2.86 4.22 0.14 o 7 0 1 57.17 56.01 0.83 o 8 0 1 63.77 63.24 0.96 o -8 1 1 32.22 32.39 0.77 o -7 1 1 211.15 209.43 1.65 o -6 1 1 51.04 46.43 0.46 o -5 1 1 34.93 37.65 0.37 o -4 1 1 249.89 262.21 1.96 o -3 1 1 2314.78 2320.81 32.77 o -2 1 1 1382.60 1326.89 10.19 o -1 1 1 47.73 48.18 1.07 o 1 1 1 1034.17 1043.60 7.62 o 2 1 1 947.96 969.67 7.23 o 3 1 1 14.66 13.78 0.16 o 4 1 1 0.29 1.48 0.09 o 5 1 1 10.10 10.28 0.17 o 6 1 1 1.74 2.29 0.32 o 7 1 1 27.34 27.57 0.58 o 8 1 1 12.45 11.00 0.37 o 9 1 1 0.57 0.54 0.27 o -9 2 1 9.47 8.87 0.42 o -8 2 1 0.00 0.04 0.21 o -7 2 1 4.16 4.02 0.18 o -6 2 1 45.40 48.83 0.47 o -5 2 1 209.80 224.42 1.79 o -4 2 1 418.78 439.33 3.26 o -3 2 1 854.68 828.10 6.17 o -2 2 1 60.00 54.92 0.65 o -1 2 1 691.62 669.83 5.69 o 0 2 1 1.58 2.98 0.09 o 1 2 1 82.39 82.99 0.96 o 2 2 1 52.38 61.56 0.56 o 3 2 1 151.92 175.45 1.33 o 4 2 1 14.14 14.62 0.19 o 5 2 1 2.12 2.33 0.13 o 6 2 1 4.98 5.14 0.18 o 7 2 1 6.64 6.28 0.42 o 8 2 1 16.11 16.75 0.65 o -9 3 1 7.95 6.78 0.42 o -8 3 1 4.38 4.31 0.30 o -7 3 1 142.99 140.95 1.35 o -6 3 1 11.40 10.16 0.22 o -5 3 1 413.75 396.37 2.93 o -4 3 1 7.05 6.42 0.11 o -3 3 1 99.41 96.91 1.39 o -2 3 1 120.45 119.87 1.05 o -1 3 1 69.27 85.22 0.79 o 0 3 1 247.73 293.25 2.16 o 1 3 1 43.25 45.39 0.80 o 2 3 1 48.99 51.43 0.53 o 3 3 1 94.16 102.71 0.98 o 4 3 1 68.83 69.40 0.74 o 5 3 1 6.43 8.60 0.22 o 6 3 1 22.47 24.21 0.38 o 7 3 1 94.48 97.00 1.32 o 8 3 1 84.73 85.20 1.83 o -9 4 1 39.45 40.91 0.98 o -8 4 1 9.93 9.17 0.30 o -7 4 1 125.76 120.00 1.29 o -6 4 1 58.60 52.49 0.59 o -5 4 1 260.68 272.97 2.38 o -4 4 1 11.39 9.45 0.21 o -3 4 1 44.17 40.23 0.43 o -2 4 1 33.70 34.89 0.37 o -1 4 1 6.95 7.45 0.11 o 0 4 1 113.38 128.97 0.98 o 1 4 1 124.69 135.79 1.24 o 2 4 1 173.09 183.47 1.65 o 3 4 1 38.17 39.56 0.47 o 4 4 1 99.00 112.02 1.10 o 5 4 1 70.01 66.26 0.74 o 6 4 1 235.44 225.00 2.66 o 7 4 1 38.15 37.84 1.01 o 8 4 1 0.03 0.03 0.19 o -9 5 1 5.57 5.12 0.39 o -8 5 1 25.34 24.64 0.41 o -7 5 1 30.77 32.59 0.45 o -6 5 1 55.14 61.71 0.67 o -5 5 1 9.47 9.69 0.21 o -4 5 1 42.62 46.50 0.51 o -3 5 1 69.89 65.36 0.66 o -2 5 1 1.12 1.35 0.08 o -1 5 1 4.40 4.50 0.10 o 0 5 1 0.11 0.13 0.06 o 1 5 1 217.44 236.97 2.11 o 2 5 1 752.39 763.23 8.45 o 3 5 1 151.89 149.10 1.41 o 4 5 1 343.99 326.93 2.92 o 5 5 1 37.56 42.00 0.55 o 6 5 1 7.16 6.70 0.54 o 7 5 1 12.04 11.04 0.39 o -9 6 1 28.87 27.70 0.80 o -8 6 1 74.79 75.31 0.85 o -7 6 1 4.09 4.11 0.28 o -6 6 1 3.51 2.27 0.16 o -5 6 1 124.12 123.74 1.19 o -4 6 1 0.18 0.68 0.09 o -3 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