#------------------------------------------------------------------------------ #$Date: 2012-02-04 18:30:22 +0200 (Sat, 04 Feb 2012) $ #$Revision: 32116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/4308615.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4308615 loop_ _publ_author_name 'Robert E. Dinnebier' 'Sander van Smaalen' 'Falk Olbrich' 'Stefan Carlson' _publ_contact_author ; Robert Dinnebier Max-Planck f\"ur Festk\"orperforschung Heisenbergstrasse 1 D-70569 Stuttgart Deutschland ; _publ_contact_author_email r.dinnebier@fkf.mpg.de _publ_contact_author_fax '049 711 689-1503' _publ_contact_author_phone '049 711 689-1500' _publ_section_title ; Effect of Crystal Packing on the Structures of Polymeric Metallocenes ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 964 _journal_page_last 968 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C5 H5 K' _chemical_formula_weight 104.20 _chemical_name_systematic ' ?' _space_group_IT_number 114 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _audit_author_name R.E.D. _audit_creation_date 2004-10-01T09:36 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2004-10-01T09:36 Initial CIF as created by GSAS2CIF' 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4571.0 0.0001099 4527.35840 72.25334 4572.0 0.0001099 4526.16553 71.49703 4567.0 0.0001100 4524.97266 70.73242 4564.0 0.0001100 4523.77979 69.98655 4559.0 0.0001101 4522.58643 69.26978 4558.0 0.0001101 4521.39355 68.60003 4553.0 0.0001102 4520.20068 67.98723 4550.0 0.0001103 4519.00781 67.43567 4545.0 0.0001103 4517.81494 66.95007 4546.0 0.0001103 4516.62158 66.51147 4538.0 0.0001105 4515.42871 66.11626 4534.0 0.0001105 4514.23584 65.74322 4533.0 0.0001105 4513.04297 65.37414 4531.0 0.0001106 4511.84961 64.98593 4522.0 0.0001107 4510.65674 64.52834 4523.0 0.0001107 4509.46387 64.02824 4519.0 0.0001108 4508.27100 63.43665 4516.0 0.0001108 4507.07813 62.73372 4513.0 0.0001109 4505.88477 61.89669 4515.0 0.0001109 4504.69189 60.92963 4508.0 0.0001110 4503.49902 59.82143 4506.0 0.0001110 4502.30566 58.53551 4503.0 0.0001111 4501.11328 57.15988 4500.0 0.0001111 4499.91992 55.66957 4495.0 0.0001112 4498.72705 54.09150 4495.0 0.0001112 4497.53418 52.42516 4492.0 0.0001113 4496.34082 50.72305 4489.0 0.0001113 4495.14795 49.00635 4487.0 0.0001113 4493.95508 47.30602 4486.0 0.0001114 4492.76221 45.65290 4483.0 0.0001114 4491.56934 44.07729 4480.0 0.0001115 4490.37646 42.60912 4477.0 0.0001115 4489.18311 41.27379 4473.0 0.0001116 4487.99023 40.09639 4469.0 0.0001117 4486.79736 39.10434 4470.0 0.0001117 4485.60449 38.30425 4469.0 0.0001117 4484.41162 37.71218 4466.0 0.0001117 4483.21826 37.33977 4467.0 0.0001117 4482.02539 37.18732 4469.0 0.0001117 4480.83252 37.26771 4465.0 0.0001118 4479.63965 37.58873 4464.0 0.0001118 4478.44678 38.10886 4465.0 0.0001118 4477.25342 38.84156 4464.0 0.0001119 4476.06055 39.77210 4462.0 0.0001119 4474.86768 40.88589 4464.0 0.0001119 4473.67432 42.16645 4465.0 0.0001119 4472.48145 43.59907 4465.0 0.0001119 4471.28857 45.15411 4466.0 0.0001119 4470.09570 46.81296 4467.0 0.0001119 4468.90234 48.55077 4466.0 0.0001119 4467.70947 50.34088 4465.0 0.0001120 4466.51660 52.15755 4466.0 . . . _pd_meas_number_of_points 1222 _pd_proc_number_of_points 1222 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 1 0 1 o 1202.604 1335.354 0.00 6.86907 33.97 1 1 0 o 68.949 96.705 0.00 6.66338 0.92 0 0 2 o 15.936 81.606 180.00 5.01697 0.06 2 0 0 o 15106.481 15081.589 180.00 4.71172 100.00 1 0 2 o 218.553 351.857 -90.00 4.42847 2.55 2 0 1 o 508.799 467.843 90.00 4.26491 5.51 2 1 0 o 3986.944 3798.098 -180.00 4.21429 42.15 1 1 2 o 1350.160 1311.973 86.47 4.00796 12.90 2 1 1 o 1499.023 1521.990 -111.86 3.88550 26.90 2 0 2 o 1.531 6.003 0.00 3.43454 0.01 2 2 0 o 230.447 258.978 0.00 3.33169 0.76 2 1 2 o 281.893 440.768 88.55 3.22689 3.47 1 0 3 o 3868.419 4438.161 -180.00 3.15200 22.71 3 0 1 o 1256.446 1653.555 -180.00 2.99769 6.66 3 1 0 o 521.444 703.820 -180.00 2.97996 2.73 3 1 1 o 718.767 962.384 160.15 2.85664 6.91 2 2 2 o 4376.395 4083.845 -93.23 2.77544 19.83 2 0 3 o 2382.560 2531.923 90.00 2.72735 10.41 3 0 2 o 3.258 3.438 90.00 2.66237 0.01 2 1 3 o 8384.685 8246.401 -64.88 2.61983 67.51 3 2 0 o 1129.440 1128.146 -180.00 2.61359 4.52 3 1 2 o 65.160 74.636 -106.51 2.56208 0.50 3 2 1 o 115.590 118.905 20.66 2.52920 0.87 0 0 4 o 46096.46 43199.04 180.00 2.50849 42.44 1 0 4 o 0.742 2.012 -90.00 2.42407 0.00 4 0 0 o 3523.989 3944.782 -180.00 2.35586 5.70 1 1 4 o 93.987 99.799 -110.93 2.34764 0.30 3 2 2 o 2607.378 2409.036 86.25 2.31792 16.32 4 0 1 o 1617.490 1428.420 -90.00 2.29349 4.95 3 0 3 o 2903.471 2556.249 0.00 2.28969 8.86 4 1 0 o 3140.253 2756.986 -180.00 2.28552 9.55 2 0 4 o 6017.780 5531.896 0.00 2.21423 17.14 4 1 1 o 281.213 242.442 102.23 2.22844 1.62 3 1 3 o 2383.870 2075.992 1.40 2.22495 13.72 3 3 0 o 5664.220 5007.403 0.00 2.22113 8.12 2 1 4 o 703.674 1329.500 -0.40 2.15553 3.79 4 0 2 o 0.233 0.553 0.00 2.13246 0.00 4 2 0 o 710.812 1002.261 0.00 2.10715 1.83 4 1 2 o 542.015 468.389 -75.10 2.07987 2.71 4 2 1 o 1142.680 930.314 152.48 2.06217 5.62 3 2 3 o 1417.927 1159.695 169.16 2.05940 6.95 3 3 2 o 510.094 504.780 80.63 2.03099 1.21 2 2 4 o 95.757 173.462 -139.66 2.00398 0.22 1 0 5 o 157.048 155.087 180.00 1.96278 0.35 3 0 4 o 180.663 166.077 90.00 1.96015 0.40 4 2 2 o 267.771 194.122 90.97 1.94275 1.16 4 0 3 o 2647.888 1981.720 -90.00 1.92604 5.64 3 1 4 o 310.790 242.612 -18.28 1.91907 1.31 4 1 3 o 600.199 587.385 73.67 1.88703 2.45 4 3 0 o 148.127 149.537 0.00 1.88469 0.30 4 3 1 o 135.918 207.597 64.00 1.85230 0.53 5 0 1 o 1.278 1.952 180.00 1.85230 0.00 5 1 0 o 3.421 4.921 0.00 1.84809 0.01 2 0 5 o 27.128 37.679 -90.00 1.84630 0.05 5 1 1 o 152.879 114.113 -43.39 1.81752 0.58 2 1 5 o 203.057 143.959 101.45 1.81185 0.76 3 2 4 o 838.463 587.057 -2.01 1.80979 3.14 4 2 3 o 1239.330 857.006 63.86 1.78283 4.49 5 0 2 o 113.704 86.509 -90.00 1.76430 0.20 4 3 2 o 934.921 711.314 86.15 1.76430 3.32 5 2 0 o 198.850 200.592 0.00 1.74989 0.35 5 1 2 o 1.227 2.475 112.61 1.73417 0.00 5 2 1 o 68.461 255.230 -2.89 1.72387 0.23 4 0 4 o 199.826 998.861 0.00 1.71727 0.33 3 0 5 o 161.992 578.803 0.00 1.69113 0.26 4 1 4 o 419.864 1462.434 3.11 1.68945 1.36 0 0 6 o 0.021 0.067 180.00 1.67232 0.00 4 4 0 o 14.762 51.082 180.00 1.66585 0.01 3 1 5 o 90.432 317.882 -69.58 1.66454 0.28 3 3 4 o 345.795 1240.996 -171.54 1.66293 0.54 5 2 2 o 129.775 526.348 -91.26 1.65227 0.40 1 0 6 o 48.594 191.565 -90.00 1.64660 0.07 4 3 3 o 16.851 59.685 140.18 1.64195 0.05 5 0 3 o 8.059 28.544 0.00 1.64195 0.01 1 1 6 o 732.342 1356.697 105.28 1.62202 1.09 5 1 3 o 115.989 204.926 -143.82 1.61758 0.34 5 3 0 o 217.403 382.598 -180.00 1.61611 0.32 4 2 4 o 322.991 572.940 178.24 1.61345 0.95 5 3 1 o 34.089 99.066 137.53 1.59554 0.10 3 2 5 o 19.479 66.033 29.71 1.59171 0.06 4 4 2 o 308.053 1251.679 84.85 1.58097 0.43 2 0 6 o 3.595 13.140 180.00 1.57600 0.01 6 0 0 o 310.770 941.536 0.00 1.57057 0.22 2 1 6 o 280.076 552.656 -87.63 1.55441 0.76 6 0 1 o 72.303 139.291 90.00 1.55168 0.10 5 2 3 o 302.903 580.375 109.17 1.55050 0.82 6 1 0 o 1672.667 3196.635 0.00 1.54921 2.25 5 3 2 o 149.919 323.841 -101.52 1.53827 0.40 6 1 1 o 9.793 25.911 127.11 1.53106 0.03 4 0 5 o 263.210 777.523 90.00 1.52767 0.34 4 1 5 o 21.643 67.954 -77.67 1.50799 0.05 4 3 4 o 33.253 100.971 145.15 1.50679 0.08 5 0 4 o 101.766 309.005 -90.00 1.50679 0.13 6 0 2 o 2.746 6.640 0.00 1.49885 0.00 2 2 6 o 1769.236 3851.907 86.99 1.49461 2.20 6 2 0 o 2.700 5.332 0.00 1.48998 0.00 5 1 4 o 20.760 39.423 135.62 1.48789 0.05 6 1 2 o 37.191 62.033 145.14 1.48024 0.09 3 0 6 o 18.766 29.384 90.00 1.47616 0.02 6 2 1 o 311.487 471.632 -7.99 1.47382 0.75 5 4 0 o 758.246 1116.461 -180.00 1.47170 0.91 3 1 6 o 181.919 253.495 53.88 1.45837 0.43 5 4 1 o 96.546 137.681 -137.40 1.45612 0.23 5 3 3 o 251.235 363.266 55.89 1.45514 0.59 4 2 5 o 477.464 714.889 -23.52 1.45320 1.12 6 0 3 o 15.242 60.014 -90.00 1.42164 0.02 1 0 7 o 326.945 1224.192 0.00 1.41712 0.36 5 2 4 o 35.652 111.440 153.21 1.43519 0.08 5 4 2 o 53.462 194.142 75.24 1.41219 0.12 3 2 6 o 275.382 1011.548 -89.06 1.40864 0.60 6 2 2 o 19.943 78.246 -91.55 1.42832 0.05 6 1 3 o 50.109 189.907 147.11 1.40573 0.11 6 3 0 o 118.753 456.440 -180.00 1.40476 0.13 6 3 1 o 32.487 148.802 -30.71 1.39120 0.07 4 4 4 o 37.270 163.688 42.61 1.38772 0.04 4 3 5 o 109.668 299.050 -112.64 1.37381 0.23 5 0 5 o 1.931 5.267 180.00 1.37381 0.00 2 0 7 o 607.450 1531.728 -90.00 1.37136 0.63 4 0 6 o 22.946 49.718 0.00 1.36368 0.02 6 2 3 o 297.071 634.967 -169.91 1.36103 0.60 5 1 5 o 97.617 209.053 111.95 1.35944 0.20 5 3 4 o 44.273 95.225 33.15 1.35857 0.09 2 1 7 o 2075.947 4522.482 116.12 1.35707 4.19 6 3 2 o 138.405 324.475 85.31 1.35274 0.28 4 1 6 o 152.776 388.762 104.41 1.34962 0.30 5 4 3 o 199.826 550.635 -64.68 1.34706 0.40 3 3 6 o 176.903 625.149 -120.05 1.33599 0.17 7 0 1 o 1.402 4.911 0.00 1.33425 0.00 7 1 0 o 19.628 67.299 0.00 1.33268 0.02 5 5 0 o 0.201 0.691 -180.00 1.33268 0.00 6 0 4 o 71.768 238.552 180.00 1.33118 0.07 7 1 1 o 65.456 159.740 -16.10 1.32108 0.12 5 2 5 o 164.315 380.214 130.55 1.31890 0.31 6 1 4 o 735.818 1675.195 -172.04 1.31810 1.39 4 2 6 o 363.254 791.904 -93.50 1.30992 0.68 6 4 0 o 28.263 64.889 -180.00 1.30680 0.03 3 0 7 o 327.852 816.960 -180.00 1.30406 0.30 7 0 2 o 2.801 8.382 90.00 1.30021 0.00 6 4 1 o 22.369 93.884 -167.68 1.29585 0.04 6 3 3 o 18.798 84.726 -38.27 1.29517 0.03 7 2 0 o 86.506 424.957 0.00 1.29441 0.08 3 1 7 o 169.311 1229.082 -176.25 1.29175 0.31 5 5 2 o 3.332 72.694 21.44 1.28801 0.00 7 1 2 o 30.563 666.715 85.04 1.28801 0.06 7 2 1 o 0.000 121.429 173.55 1.28377 0.00 6 2 4 o 0.000 43.777 135.40 1.28104 0.00 5 4 4 o 0.000 533.907 17.19 1.26936 0.00 6 4 2 o 0.000 37.754 -104.03 1.26460 0.00 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#