#------------------------------------------------------------------------------ #$Date: 2019-11-12 07:22:31 +0200 (Tue, 12 Nov 2019) $ #$Revision: 227650 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/18/2021812.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_2021812 _chemical_compound_source ? _chemical_formula_analytical ? _chemical_formula_moiety 'C8 H9 N O2' _chemical_formula_structural 'C8 H9 N O2' _chemical_melting_point ? _chemical_name_common 'paracetamol formIII' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_length_a 11.83760(29) _cell_length_b 8.56880(30) _cell_length_c 14.81837(16) _cell_measurement_temperature 293 _cell_volume 1503.09(7) _exptl_crystal_density_diffrn 1.336 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 ? _pd_phase_name 'form III Pac21 MSL' _cod_data_source_file sk3670FORMIII-PCA21-NPLANE_publsup4.hkl _cod_data_source_block FORMIII-PCA21-NPLANE_publ loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y,+z+1/2 3 +x+1/2,-y,+z 4 -x,-y,+z+1/2 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 1 0 o 0.007 0.531 180.00 8.56880 0.00 0 0 2 o -0.401 59.797 -143.22 7.40918 0.00 1 1 1 o 1358.967 1294.389 -66.22 6.28573 17.33 0 1 2 o 235.703 340.428 -174.87 5.60458 1.03 1 1 0 o 1736.542 1636.659 0.00 6.94114 14.32 1 1 2 o 510.331 456.083 -172.11 5.06552 3.89 2 0 0 o 26.813 17.656 0.00 5.91880 0.08 2 0 1 o 174.992 278.987 104.62 5.49656 0.86 2 1 1 o 1633.519 1649.071 57.05 4.62652 11.64 2 1 0 o 2851.296 2860.245 0.00 4.86996 11.52 1 1 3 o 1586.212 1569.975 -118.61 4.02447 7.14 2 0 2 o 21716.051 21831.285 -158.13 4.62441 70.18 2 1 2 o 469.043 452.695 -22.67 4.06959 2.42 0 2 2 o 54.658 53.049 115.61 3.70895 0.12 1 2 1 o 66.542 50.082 162.37 3.88755 0.34 1 2 2 o 236.748 237.354 -94.60 3.53929 0.95 0 2 0 o 5203.338 4867.539 0.00 4.28440 8.21 1 2 0 o 27.541 33.360 0.00 4.02865 0.08 0 1 4 o 4984.926 5086.865 116.78 3.40041 7.63 1 2 3 o 737.644 649.056 99.00 3.12194 2.19 2 1 3 o 12928.767 12435.932 163.54 3.46789 45.70 2 0 3 o 2279.460 2394.566 81.50 3.79235 4.64 1 1 4 o 2285.415 2669.144 85.47 3.26824 6.61 0 0 4 o 115384.79 114386.69 39.43 3.70459 100.00 3 1 1 o 2033.807 1959.636 66.67 3.48366 8.42 2 2 2 o 1679.304 1471.641 -157.40 3.14286 5.46 2 2 1 o 702.338 744.988 133.00 3.37913 2.75 0 2 4 o 370.052 358.486 65.59 2.80229 0.42 3 1 0 o 576.136 582.029 0.00 3.58411 1.28 2 2 0 o 22.717 20.759 0.00 3.47057 0.05 3 1 2 o 1317.870 1511.074 -135.47 3.22644 4.49 2 2 3 o 1231.148 1191.874 67.00 2.83970 3.12 1 2 4 o 584.877 581.771 -47.93 2.72692 1.28 2 1 4 o 73.295 66.160 14.40 2.94846 0.18 2 0 4 o 1272.069 1059.802 103.65 3.14021 1.72 3 1 3 o 2399.473 2637.982 126.13 2.90090 6.30 1 1 5 o 1332.407 1340.012 -54.74 2.72562 2.65 0 3 2 o 3454.830 3410.198 21.43 2.66509 4.14 2 2 4 o 233.304 219.439 103.39 2.53276 0.45 1 3 2 o 308.655 299.827 -4.47 2.60001 0.71 3 2 1 o 361.790 342.539 143.49 2.84834 1.01 3 2 2 o 252.890 254.657 29.31 2.70250 0.62 1 2 5 o 242.270 263.384 -61.53 2.38728 0.40 1 3 3 o 515.838 552.384 130.46 2.42039 0.99 4 0 0 o 6237.052 5637.827 180.00 2.95940 4.77 1 3 1 o 636.947 648.419 119.04 2.72909 1.65 3 2 0 o 54.067 69.796 -180.00 2.90246 0.08 4 0 1 o 125.366 162.577 -163.85 2.90209 0.18 3 2 3 o 134.199 132.328 -169.68 2.50242 0.27 0 3 4 o 433.656 440.366 142.89 2.26200 0.35 0 3 0 o 37.367 33.464 180.00 2.85627 0.03 3 1 4 o 417.953 394.228 40.04 2.57589 0.83 2 1 5 o 72.680 66.561 -131.85 2.53172 0.13 4 1 0 o 18.765 17.422 0.00 2.79727 0.03 4 1 1 o 129.132 122.123 -176.95 2.74872 0.34 1 3 4 o 603.157 591.668 -172.64 2.22180 0.94 4 0 2 o 151.279 142.025 43.15 2.74828 0.19 1 3 0 o 1086.334 1186.003 -180.00 2.77658 1.47 4 1 2 o 1595.946 1580.775 25.49 2.61697 3.70 2 3 2 o 31.546 32.857 -67.27 2.43010 0.06 2 2 5 o 63.527 63.840 66.04 2.25375 0.10 2 3 3 o 41.659 43.449 74.23 2.28154 0.07 2 0 5 o 1218.671 1270.429 12.04 2.65002 1.16 2 3 1 o 666.113 597.907 -148.82 2.53450 1.50 3 2 4 o 218.673 229.376 106.38 2.28474 0.36 0 1 6 o 1409.591 1526.614 66.00 2.37312 1.06 0 2 6 o 643.389 543.786 161.06 2.13968 0.42 2 3 4 o 3621.201 3172.268 -133.68 2.11295 5.21 1 1 6 o 437.111 494.816 -122.19 2.32683 0.64 1 2 6 o 379.222 338.783 -21.41 2.10556 0.48 4 1 3 o 464.723 449.558 33.55 2.43406 0.90 4 0 3 o 2015.850 1827.423 151.91 2.53863 2.09 2 3 0 o 6790.894 6277.437 180.00 2.57240 7.92 1 3 5 o 139.211 143.859 170.24 2.02626 0.18 3 1 5 o 1216.506 1288.531 85.70 2.28398 1.87 0 0 6 o 338.179 531.771 -144.43 2.46973 0.13 4 2 2 o 14.081 15.531 -24.89 2.31326 0.03 4 2 1 o 111.443 142.711 -30.93 2.40276 0.23 4 2 0 o 1695.121 1411.292 0.00 2.43498 1.79 3 3 2 o 361.562 358.436 -1.92 2.20853 0.62 2 1 6 o 430.217 422.030 -18.73 2.20267 0.58 2 3 5 o 588.219 608.729 -105.44 1.94267 0.70 4 2 3 o 109.388 100.646 -144.89 2.18403 0.18 3 2 5 o 69.532 67.614 -142.43 2.07365 0.09 3 3 3 o 287.297 264.607 71.52 2.09524 0.43 2 2 6 o 659.175 686.285 -109.42 2.01223 0.78 0 3 6 o 1930.041 1863.504 63.66 1.86819 1.02 3 3 1 o 328.288 354.128 -170.07 2.28602 0.61 4 1 4 o 93.294 92.344 148.05 2.23236 0.15 1 3 6 o 97.954 92.950 11.32 1.84535 0.10 4 0 4 o 2474.111 2740.788 -160.07 2.31220 2.07 3 3 4 o 392.678 405.530 8.59 1.96242 0.50 3 3 0 o 1137.962 1293.147 0.00 2.31371 1.08 0 4 2 o 49.392 49.147 126.56 2.05791 0.04 2 0 6 o 2950.528 3352.651 -110.13 2.27926 2.09 1 4 3 o 107.205 111.571 75.22 1.93879 0.14 4 2 4 o 1335.925 1424.525 37.39 2.03479 1.83 0 4 4 o 976.685 929.974 46.21 1.85447 0.57 5 1 1 o 732.848 719.252 134.84 2.25543 1.32 5 1 0 o 544.703 645.584 -180.00 2.28202 0.51 1 4 2 o 45.917 49.621 -151.63 2.02750 0.07 1 4 4 o 5.613 5.307 60.61 1.83213 0.01 1 1 7 o 691.300 754.187 -81.20 2.02484 0.77 5 1 2 o 83.172 75.770 21.92 2.18092 0.14 1 2 7 o 307.220 296.756 132.09 1.87395 0.31 3 1 6 o 1013.558 1102.781 -84.62 2.03366 1.22 3 2 6 o 222.999 216.221 48.26 1.88094 0.24 2 3 6 o 191.675 190.060 -17.02 1.78155 0.19 3 3 5 o 315.353 298.460 -95.10 1.82376 0.34 1 4 1 o 120.733 117.126 111.32 2.08695 0.19 1 4 5 o 21.545 21.549 -160.48 1.71777 0.02 4 1 5 o 387.408 425.277 3.71 2.03425 0.50 5 1 3 o 365.966 365.833 81.41 2.07162 0.54 2 4 3 o 94.625 90.693 -129.56 1.86519 0.12 2 4 4 o 198.852 198.337 -61.24 1.76964 0.21 4 2 5 o 41.170 39.781 57.65 1.88141 0.05 4 0 5 o 1069.568 1023.492 -97.82 2.09412 0.71 2 4 2 o 109.879 116.056 -147.31 1.94377 0.15 4 3 3 o 181.156 180.119 -61.66 1.89749 0.23 2 2 7 o 46.450 45.100 94.56 1.80725 0.04 0 4 0 o 2377.001 1771.650 0.00 2.14220 0.98 4 3 2 o 2918.156 2902.980 24.97 1.98040 4.05 1 3 7 o 190.502 190.755 -178.48 1.68344 0.16 4 3 1 o 77.246 87.131 -105.55 2.03569 0.12 2 1 7 o 4053.568 4283.287 -161.31 1.94142 4.24 1 4 0 o 51.318 42.315 0.00 2.10796 0.04 5 2 1 o 91.123 87.591 45.44 2.05222 0.14 0 4 6 o 105.014 101.487 163.68 1.61826 0.04 2 4 1 o 242.970 239.519 -37.60 1.99597 0.35 5 2 2 o 159.273 157.033 -116.68 1.99561 0.22 5 2 0 o 373.823 386.994 -180.00 2.07219 0.29 1 4 6 o 12.215 11.826 -20.60 1.60335 0.01 4 3 4 o 23.702 23.408 -158.19 1.79715 0.03 4 3 0 o 10.513 9.584 -180.00 2.05518 0.01 3 3 6 o 78.664 78.869 -5.98 1.68850 0.07 2 4 5 o 141.377 141.876 -4.13 1.66595 0.13 5 2 3 o 347.405 358.273 152.72 1.91085 0.44 5 1 4 o 245.165 262.210 -118.02 1.94297 0.31 2 3 7 o 52.458 50.774 -178.88 1.63459 0.04 2 0 7 o 435.870 416.974 -177.61 1.99326 0.24 2 4 0 o 7.745 8.970 -180.00 2.01433 0.01 0 2 8 o 460.270 461.958 -142.81 1.70020 0.19 3 4 3 o 627.593 628.808 35.43 1.75920 0.69 3 2 7 o 629.018 630.712 -95.25 1.71033 0.55 3 4 2 o 670.877 620.862 -158.76 1.82466 0.80 1 2 8 o 156.344 156.820 0.13 1.68293 0.13 4 1 6 o 203.577 192.472 82.18 1.85139 0.21 3 4 4 o 280.221 281.399 -172.40 1.67836 0.27 6 0 0 o 76.762 76.351 0.00 1.97293 0.03 0 1 8 o 954.236 927.103 149.45 1.81048 0.43 4 2 6 o 118.777 119.246 -24.05 1.73395 0.11 5 2 4 o 228.743 223.264 -117.20 1.80849 0.25 3 1 7 o 1145.422 1064.796 152.74 1.82272 1.10 4 3 5 o 18.700 18.750 -59.43 1.68884 0.02 6 0 1 o 123.690 138.627 124.55 1.95568 0.09 2 4 6 o 129.059 128.886 -106.01 1.56097 0.11 1 1 8 o 741.982 740.885 123.50 1.78967 0.65 3 4 1 o 1726.472 1660.840 -179.75 1.86764 2.19 0 3 8 o 236.273 235.537 -170.67 1.55411 0.09 3 4 5 o 699.677 680.448 -149.03 1.58913 0.61 4 0 6 o 41.670 41.078 132.31 1.89617 0.02 6 1 0 o 1732.109 1858.812 -180.00 1.92263 1.17 6 1 1 o 397.101 419.321 -159.05 1.90665 0.53 6 0 2 o 321.747 339.510 21.77 1.90650 0.21 2 2 8 o 48.885 46.788 82.85 1.63412 0.04 5 1 5 o 92.877 91.342 -170.60 1.80811 0.10 6 1 2 o 14.925 14.793 -148.94 1.86099 0.02 3 3 7 o 63.226 63.383 129.22 1.56183 0.05 5 3 2 o 2354.144 2367.215 -168.50 1.76998 2.68 3 4 0 o 721.206 669.092 -180.00 1.88265 0.47 0 5 4 o 163.123 163.335 -59.75 1.55539 0.07 5 2 5 o 143.762 144.831 91.06 1.69824 0.14 2 1 8 o 408.027 409.358 -102.96 1.73129 0.35 5 3 3 o 206.322 206.927 1.44 1.71004 0.22 0 0 8 o 6201.560 6203.533 85.10 1.85230 1.43 4 3 6 o 446.631 440.193 84.77 1.57975 0.37 6 0 3 o 170.244 144.165 83.13 1.83219 0.10 5 3 1 o 189.702 187.631 -149.45 1.80912 0.23 6 1 3 o 165.631 167.216 27.29 1.79169 0.19 1 5 3 o 4.035 3.878 -97.69 1.60414 0.00 0 5 2 o 244.084 248.104 16.15 1.66968 0.13 5 3 4 o 95.918 90.608 -46.25 1.63551 0.09 5 3 0 o 55.024 50.581 -180.00 1.82276 0.03 4 4 2 o 68.776 68.853 154.94 1.68956 0.07 4 4 4 o 101.199 101.626 -136.25 1.57143 0.09 4 4 3 o 195.059 184.822 -18.96 1.63719 0.19 1 5 2 o 236.612 241.217 -139.41 1.65331 0.24 4 2 7 o 117.347 112.496 -140.98 1.59758 0.09 3 2 8 o 175.918 178.007 111.16 1.56142 0.13 6 2 1 o 3.170 3.151 44.70 1.77909 0.00 4 1 7 o 12.323 12.305 17.60 1.68802 0.01 6 2 2 o 4.680 4.785 96.89 1.74183 0.01 6 2 0 o 1.960 2.015 180.00 1.79206 0.00 2 0 8 o 170.578 173.979 95.20 1.76775 0.07 2 5 3 o 139.579 141.707 152.54 1.56170 0.13 6 2 3 o 265.793 263.625 -122.58 1.68461 0.27 4 4 1 o 78.478 78.135 -110.18 1.72351 0.09 5 2 6 o 448.470 433.048 -81.73 1.58744 0.37 5 1 6 o 72.378 72.159 41.64 1.67607 0.07 5 3 5 o 68.674 68.800 -54.44 1.55261 0.06 3 1 8 o 267.820 262.778 107.65 1.64553 0.21 6 0 4 o 166.367 172.550 -42.42 1.74138 0.09 6 1 4 o 780.845 790.467 -143.89 1.70650 0.79 4 0 7 o 1085.535 1084.833 -172.08 1.72176 0.48 1 5 1 o 50.576 50.026 -166.35 1.68508 0.05 2 5 2 o 14.173 13.624 70.40 1.60696 0.01 4 4 0 o 472.337 489.283 -180.00 1.73529 0.26 6 2 4 o 79.346 77.216 -75.65 1.61322 0.07 1 1 9 o 364.150 346.684 -25.64 1.60203 0.26 0 5 0 o 0.095 0.091 180.00 1.71376 0.00 2 5 1 o 162.921 143.889 79.65 1.63608 0.16 1 5 0 o 176.087 183.769 -180.00 1.69608 0.10 6 1 5 o 303.151 297.407 -122.93 1.61295 0.27 6 0 5 o 8.164 7.593 98.01 1.64231 0.00 2 1 9 o 1.388 1.430 26.95 1.55975 0.00 7 1 0 o 101.388 110.820 180.00 1.65908 0.05 7 1 1 o 529.585 576.745 -120.28 1.64878 0.54 6 3 2 o 18.132 17.315 44.50 1.58571 0.02 4 1 8 o 167.041 160.362 -157.97 1.54439 0.12 5 4 2 o 7.038 7.086 -48.62 1.55317 0.01 5 1 7 o 3.958 3.955 154.38 1.55197 0.00 6 3 1 o 155.615 154.805 55.03 1.61367 0.15 2 5 0 o 912.937 953.464 180.00 1.64615 0.47 7 1 2 o 196.239 199.096 22.48 1.61899 0.19 5 4 1 o 53.157 52.409 -160.92 1.57942 0.05 6 3 0 o 108.606 108.526 -180.00 1.62332 0.05 3 5 1 o 69.301 73.437 70.10 1.56314 0.06 7 1 3 o 351.186 366.877 -27.17 1.57274 0.32 2 0 9 o 182.721 171.176 30.84 1.58625 0.07 5 4 0 o 3.188 2.962 0.00 1.58847 0.00 4 0 8 o 469.328 498.508 -140.21 1.57011 0.18 7 2 1 o 0.445 0.481 177.44 1.56420 0.00 7 2 0 o 18.471 19.631 -180.00 1.57299 0.01 3 5 0 o 168.087 180.453 0.00 1.57191 0.08