#------------------------------------------------------------------------------ #$Date: 2022-11-10 02:38:44 +0000 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/90/2109088.cif $ #------------------------------------------------------------------------------ # # 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_2109088 loop_ _publ_author_name 'Bujak, Maciej' 'Olejniczak, Anna' 'Podsiad\/lo, Marcin' _publ_section_title ; Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane -- a comparative study ; _journal_coeditor_code AW5073 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520622010149 _journal_volume 78 _journal_year 2022 _chemical_formula_moiety 'C2 H5 I' _chemical_formula_sum 'C2 H5 I' _chemical_formula_weight 155.96 _chemical_name_systematic iodoethane _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 102.209(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.5292(9) _cell_length_b 9.6336(7) _cell_length_c 6.7597(2) _cell_measurement_reflns_used 1175 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 26.86 _cell_measurement_theta_min 4.31 _cell_volume 351.92(6) _computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)' _computing_molecular_graphics 'Mercury (Macrae at al., 2020)' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-2013/1 (Sheldrick, 2013)' _diffrn_ambient_environment 'diamond-anvil cell' _diffrn_ambient_pressure 2400000 _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.436 _diffrn_measured_fraction_theta_max 0.398 _diffrn_measurement_device_type 'KUMA KM4-CCD, Eos' _diffrn_measurement_method '\f- and \w-scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_unetI/netI 0.0151 _diffrn_reflns_Laue_measured_fraction_full 0.436 _diffrn_reflns_Laue_measured_fraction_max 0.398 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1557 _diffrn_reflns_point_group_measured_fraction_full 0.436 _diffrn_reflns_point_group_measured_fraction_max 0.398 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.912 _diffrn_reflns_theta_min 4.324 _exptl_absorpt_coefficient_mu 8.816 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.715 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.944 _exptl_crystal_description disc _exptl_crystal_F_000 280 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.743 _refine_diff_density_min -0.680 _refine_diff_density_rms 0.183 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.380 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 29 _refine_ls_number_reflns 301 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.367 _refine_ls_R_factor_all 0.0379 _refine_ls_R_factor_gt 0.0375 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+1.0813P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1374 _refine_ls_wR_factor_ref 0.1378 _reflns_Friedel_coverage 0.000 _reflns_number_gt 294 _reflns_number_total 301 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5073sup1.cif _cod_data_source_block MIE_2.40GPa _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2109088 _publcif_datablock.id {061dc53a-92a8-4fb3-aaea-59e02c8bdbbb} _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.139 _shelx_estimated_absorpt_t_max 0.285 _exptl_absorpt_special_details ; Data were collected at room temperature (295(2) K) and pressure of 2.40(2) GPa (2400000 kPa). ; _shelx_res_file ; TITL MIE_240GPa in P2(1)/n mie_240gpa.res created by SHELXL-2018/3 at 10:30:12 on 12-Oct-2021 REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.529159 9.633567 6.759652 90.0000 102.2094 90.0000 ZERR 4.00 0.000896 0.000691 0.000237 0.0000 0.0075 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H I UNIT 8.00 20.00 4.00 L.S. 50 BOND $H FMAP 2 PLAN 100 OMIT 0 55 OMIT -1 1 4 OMIT 0 2 2 OMIT -1 6 2 ISOR 0.01 C1 ACTA SIZE 0.37 0.37 0.19 HTAB WGHT 0.082100 1.081300 FVAR 9.19707 I1 3 0.225370 0.948563 0.805478 11.00000 0.02145 0.03587 = 0.03232 -0.00096 0.00727 -0.00391 C1 1 -0.123881 0.851604 0.698997 11.00000 0.03029 0.02751 = 0.03714 -0.00515 0.00850 -0.00336 AFIX 23 H11 2 -0.253094 0.920963 0.688887 11.00000 -1.20000 H12 2 -0.129750 0.815306 0.564214 11.00000 -1.20000 AFIX 0 C2 1 -0.175476 0.736213 0.831807 11.00000 0.04357 0.01801 = 0.03377 -0.00121 0.00737 -0.00825 AFIX 137 H21 2 -0.333236 0.695565 0.774407 11.00000 -1.50000 H22 2 -0.177696 0.772030 0.963940 11.00000 -1.50000 H23 2 -0.048655 0.666887 0.842426 11.00000 -1.50000 AFIX 0 HKLF 4 REM MIE_240GPa in P2(1)/n REM wR2 = 0.1378, GooF = S = 1.380, Restrained GooF = 1.367 for all data REM R1 = 0.0375 for 294 Fo > 4sig(Fo) and 0.0379 for all 301 data REM 29 parameters refined using 6 restraints END WGHT 0.0821 1.0814 REM Instructions for potential hydrogen bonds HTAB C1 I1_$6 HTAB C2 I1_$8 HTAB C2 I1_$9 HTAB C2 I1_$11 HTAB C2 I1_$13 REM Highest difference peak 0.743, deepest hole -0.680, 1-sigma level 0.183 Q1 1 -0.3567 0.5641 0.7507 11.00000 0.05 0.74 Q2 1 -0.3550 0.7947 0.8812 11.00000 0.05 0.67 Q3 1 -0.4821 0.8423 0.8817 11.00000 0.05 0.66 Q4 1 -0.3143 0.8757 0.9754 11.00000 0.05 0.58 Q5 1 -0.3152 0.9418 0.4759 11.00000 0.05 0.57 Q6 1 -0.1234 0.5767 0.6263 11.00000 0.05 0.57 Q7 1 0.0972 0.9326 1.0461 11.00000 0.05 0.57 Q8 1 0.0797 0.7821 0.6214 11.00000 0.05 0.57 Q9 1 -0.2835 0.6990 0.8200 11.00000 0.05 0.51 Q10 1 -0.2500 1.0548 0.5762 11.00000 0.05 0.50 Q11 1 0.2015 1.0942 0.8468 11.00000 0.05 0.50 Q12 1 0.4938 0.9263 0.7976 11.00000 0.05 0.50 Q13 1 -0.2799 0.7817 1.0765 11.00000 0.05 0.49 Q14 1 -0.5619 0.5968 0.8472 11.00000 0.05 0.45 Q15 1 -0.1807 0.9362 0.6855 11.00000 0.05 0.44 Q16 1 -0.5000 1.0000 0.5000 10.50000 0.05 0.43 Q17 1 -0.1779 0.8632 0.4140 11.00000 0.05 0.42 Q18 1 -0.0154 0.7403 0.9532 11.00000 0.05 0.42 Q19 1 -0.1522 0.8210 0.7683 11.00000 0.05 0.41 Q20 1 -0.3586 0.6632 0.6526 11.00000 0.05 0.40 ... ; _shelx_res_checksum 82242 _shelx_hkl_file ; 0 0 3 1390.39 138.148 11 0 0 3 299.731 101.190 3 0 0 -3 209.042 85.3940 10 0 0 -3 402.937 83.7447 5 0 0 -3 529.713 114.771 4 0 0 3 1663.05 159.973 1 0 0 -3 1057.53 138.878 7 0 0 -3 1718.49 162.629 2 0 0 3 192.734 81.0531 8 0 0 3 418.312 111.425 6 0 0 -4 32295.3 681.734 7 0 0 -4 36751.2 611.912 5 0 0 -4 39345.3 771.491 2 0 0 4 34277.4 597.904 8 0 0 4 34507.4 712.497 3 0 0 -4 35972.4 723.493 4 0 0 4 32772.8 701.823 6 0 0 -4 29637.3 623.253 10 0 0 4 36683.0 756.525 1 0 0 4 27656.2 593.740 11 0 0 5 32.5094 168.453 1 0 0 -5 831.925 213.816 4 0 0 5 72.4517 142.009 11 0 0 5 1010.45 220.140 3 0 0 -5 773.233 203.260 7 0 0 -5 757.472 174.668 10 0 0 -5 184.204 179.289 2 0 0 5 488.443 205.101 6 0 0 -6 137896. 1891.42 2 0 0 6 133015. 1828.07 1 0 0 6 144128. 1980.14 3 0 0 -6 134941. 1827.18 7 0 0 6 145277. 1971.44 6 0 0 7-57.6551 297.101 6 0 0 7 24.6882 254.636 3 0 0 -7 306.220 273.534 2 0 0 7 399.554 260.876 1 0 1 -2 206161. 1411.55 2 0 -1 -2 158709. 1046.40 4 0 1 2 163667. 990.305 8 0 -1 2 137380. 1089.13 11 0 1 -2 178773. 1345.41 10 0 1 -2 164282. 1222.04 7 0 1 2 159873. 1043.83 3 0 -1 2 144288. 1060.68 3 0 1 -2 139154. 1070.88 4 0 1 2 168167. 1075.98 1 0 -1 -2 162005. 1001.46 7 0 -1 2 147094. 1081.96 6 0 -1 -2 162556. 1077.06 2 0 -1 -2 159921. 991.512 5 0 1 2 157526. 987.239 6 0 -1 2 163296. 1153.01 1 0 1 4 126221. 1347.42 6 0 1 -4 122160. 1421.36 7 0 -1 4 119574. 1371.68 1 0 -1 -4 122326. 1303.81 7 0 -1 4 116851. 1061.09 8 0 -1 -4 131472. 1191.74 10 0 -1 4 119795. 1391.51 3 0 -1 4 130624. 1470.25 6 0 1 -4 121612. 1359.16 10 0 1 -4 120006. 1357.14 2 0 -1 -4 127385. 1376.39 2 0 -1 -4 117778. 1163.12 5 0 -1 -4 123348. 1378.58 4 0 1 4 119635. 1312.11 3 0 -1 4 116773. 1391.38 11 0 1 4 126417. 1235.40 8 0 1 -4 117491. 1417.74 4 0 1 4 114741. 1168.76 11 0 1 4 123222. 1345.00 1 0 -1 -5 526928. 3080.63 7 0 1 -5 472386. 3043.70 10 0 -1 -5 534443. 3186.71 4 0 1 5 533525. 3160.25 6 0 1 -5 520365. 3416.37 7 0 -1 -5 489694. 3126.89 2 0 1 5 527127. 2807.72 8 0 -1 -5 487567. 2687.20 5 0 1 -5 496393. 3505.33 4 0 1 5 532289. 3206.54 3 0 1 -5 521936. 3249.51 2 0 -1 5 511678. 3229.41 1 0 1 5 549800. 3279.68 1 0 -1 5 515097. 3198.93 3 0 -1 5 549359. 3470.37 6 0 1 -6 15875.6 671.965 2 0 -1 6 20701.1 745.662 1 0 -1 6 23313.2 844.000 6 0 1 6 37327.2 967.719 3 0 1 6 24076.0 799.069 6 0 1 -6 28278.8 824.736 10 0 -1 -6 21472.1 773.913 2 0 -1 -6 21595.2 749.362 7 0 1 -6 17304.1 711.649 7 0 1 6 20975.6 747.786 1 0 -1 -6 40231.9 1018.81 4 0 1 7 75786.4 1618.19 6 0 -1 -7 75922.0 1619.78 2 0 -1 -7 75547.8 1551.43 7 0 1 7 76261.6 1631.65 1 0 1 8 657.471 359.121 1 0 -1 -8 400.509 334.419 2 0 1 8 99.0494 312.148 3 0 1 8 260.034 366.792 6 0 -1 -8 456.803 331.532 7 0 2 -2 154520. 1339.16 7 0 2 -3 103388. 1274.56 2 0 -2 -3 149858. 986.489 10 0 2 3 168758. 1367.43 3 0 -2 -3 170862. 1286.66 7 0 -2 -3 159968. 1349.85 4 0 -2 -3 166878. 1390.64 2 0 -2 3 177068. 1657.99 6 0 2 -3 126817. 1567.53 10 0 2 3 156760. 920.983 11 0 2 3 170514. 1384.05 1 0 -2 -3 179794. 1363.74 5 0 2 3 170793. 1286.31 6 0 2 -3 133302. 1500.01 7 0 -2 3 143056. 1471.41 11 0 2 3 155637. 1074.60 9 0 -2 -3 167691. 1014.89 12 0 -2 3 142983. 1391.92 1 0 2 3 167933. 1299.19 8 0 -2 -4 25801.5 600.755 7 0 -2 -4 29455.9 691.679 2 0 -2 -4 28192.2 609.841 5 0 2 4 29402.4 634.260 6 0 2 4 29391.5 674.565 1 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64599.8 1186.18 16 3 6 -2 72462.3 1316.24 15 -3 -6 2 70822.2 1292.24 13 -3 -6 2 73690.0 1269.26 12 -3 -6 2 68620.2 1104.49 11 3 6 -2 68001.4 1197.65 10 3 6 -2 65865.2 1157.16 9 3 6 -1 22327.7 721.256 15 -3 -6 1 21695.5 708.518 13 -3 -6 1 22866.9 736.645 12 3 6 -1 21674.3 678.460 9 3 6 0 340770. 2390.01 8 3 6 0 359416. 2632.60 16 3 6 0 360399. 2803.38 15 -3 -6 0 380133. 2923.14 13 -3 -6 0 388156. 2963.92 12 -3 -6 0 342407. 2697.77 5 3 6 0 369149. 2803.44 9 3 6 1 64530.0 1121.01 8 3 6 1 63884.5 1096.51 16 -3 -6 -1 72221.3 1324.17 12 -3 -6 -1 69199.6 1300.81 5 3 6 1 61944.9 1168.28 9 3 6 2 299076. 2601.03 8 -3 -6 -2 342229. 2966.39 12 -3 -6 -2 347921. 3082.83 5 3 6 2 317300. 2794.64 9 3 6 3 29632.0 909.652 8 3 6 3 29069.3 909.506 9 3 7 -6 27633.8 1099.46 15 -3 -7 6 26789.8 1030.78 14 3 7 -6 28782.4 1126.05 10 3 7 -5 88574.1 1840.02 16 3 7 -5 89405.3 1805.47 15 -3 -7 5 90833.3 1798.50 14 -3 -7 5 90808.1 1780.37 13 3 7 -5 86012.4 1711.38 10 3 7 -4 129787. 2008.88 16 3 7 -4 135568. 2093.08 15 -3 -7 4 122700. 1960.26 14 -3 -7 4 131806. 2028.29 13 -3 -7 4 130799. 1947.52 11 3 7 -4 126326. 1920.29 10 3 7 -3 218282. 2398.23 16 3 7 -3 225208. 2554.83 15 -3 -7 3 228729. 2463.63 14 -3 -7 3 221677. 2487.51 13 -3 -7 3 220312. 2269.92 11 3 7 -3 220271. 2321.72 10 3 7 -2 131830. 1842.86 16 -3 -7 2 132036. 1841.56 14 -3 -7 2 135794. 1871.42 13 -3 -7 2 133676. 1779.49 12 3 7 -1 138281. 1830.00 16 3 7 -1 137637. 1855.62 15 -3 -7 1 134325. 1790.88 14 -3 -7 1 139688. 1843.31 13 -3 -7 1 138736. 1827.55 12 3 7 0 13942.0 596.235 16 3 7 0 13349.8 600.132 15 -3 -7 0 12231.7 570.141 13 -3 -7 0 14584.9 642.152 12 3 7 0 14361.8 626.359 9 3 7 1 2732.72 299.803 8 3 7 1 3785.94 339.550 16 -3 -7 -1 3208.46 408.880 12 3 7 1 3082.60 352.410 9 3 7 2 23032.7 769.952 8 -3 -7 -2 25376.1 887.656 12 3 7 2 25352.5 872.825 9 -3 -7 -3 39045.0 1195.09 12 -3 -7 -3 38307.8 1089.01 5 3 7 3 36008.1 1074.60 9 3 7 4 46507.7 1251.26 8 3 7 4 43662.4 1249.18 9 3 8 -5 38328.7 1270.03 15 -3 -8 5 36054.1 1166.97 14 -3 -8 5 37060.8 1235.20 13 -3 -8 5 37348.0 1194.82 11 3 8 -4 7914.21 609.875 16 3 8 -4 6988.95 555.298 15 -3 -8 4 8475.08 614.206 14 -3 -8 4 8279.16 567.494 11 3 8 -4 6642.39 514.927 10 3 8 -3 2934.15 383.254 16 3 8 -3 2540.38 370.752 15 -3 -8 3 5417.92 509.998 14 -3 -8 3 5705.44 504.211 13 3 8 -2 10462.1 566.554 9 3 8 -2 10429.5 593.049 16 3 8 -2 10677.0 594.629 15 -3 -8 2 10318.2 612.654 14 -3 -8 2 10665.6 609.851 13 -3 -8 2 9988.94 579.476 12 3 8 -1 126969. 1870.62 9 3 8 -1 129855. 1909.81 16 3 8 -1 131521. 1929.87 15 -3 -8 1 136106. 1950.24 14 -3 -8 1 128349. 1880.18 13 -3 -8 1 132809. 1923.89 12 3 8 0 77249.1 1450.57 16 3 8 0 73612.3 1411.10 15 -3 -8 0 79108.9 1464.21 14 -3 -8 0 72131.6 1394.22 13 -3 -8 0 78116.3 1496.30 12 3 8 0 76917.2 1486.34 9 -3 -8 -1 201814. 2424.35 12 3 8 1 196190. 2404.52 9 3 8 2 73701.7 1441.22 8 -3 -8 -2 71505.2 1464.35 5 3 8 2 75995.2 1561.39 9 3 8 3 70097.7 1511.65 8 -3 -8 -3 70105.3 1521.01 5 3 8 3 67266.8 1549.10 9 3 8 4 16977.4 867.694 9 3 8 4 15997.0 818.585 8 3 9 -4 123434. 2807.76 16 -3 -9 4 114569. 2048.48 14 -3 -9 4 119707. 2201.66 13 3 9 -3 10419.9 694.325 16 3 9 -3 9053.74 617.554 15 -3 -9 3 8207.45 624.833 14 -3 -9 3 10267.2 676.324 13 3 9 -2 218903. 3001.29 9 3 9 -2 201737. 2720.57 16 3 9 -2 154868. 2261.48 15 -3 -9 2 185928. 2508.22 14 -3 -9 2 186651. 2504.40 13 -3 -9 2 180369. 2376.87 12 3 9 -1 18981.2 813.252 9 3 9 -1 18532.4 803.602 16 3 9 -1 19022.3 815.092 15 -3 -9 1 19916.5 849.338 14 -3 -9 1 20052.7 827.291 13 3 9 0 55776.9 1357.97 9 3 9 0 52623.8 1297.47 16 3 9 0 48120.0 1227.30 15 -3 -9 0 51091.0 1284.92 14 -3 -9 0 52180.6 1276.16 13 -3 -9 0 53319.3 1327.82 12 3 9 1 8512.34 590.943 9 -3 -9 -1 8763.60 604.971 12 3 9 2 5863.02 529.592 9 3 9 2 5260.09 480.015 8 -3 -9 -2 6836.66 585.454 12 -3 -9 -2 5195.57 490.936 5 3 9 3 703.692 335.733 9 3 9 3 1508.15 364.556 8 -3 -9 -3 1653.20 399.970 12 3 10 -3 468.190 304.394 16 3 10 -3 402.124 263.384 15 3 10 -2 471.577 352.962 16 3 10 -2 444.999 262.409 15 -3 -10 2 495.749 321.738 14 -3 -10 2 349.353 329.369 13 -3 -10 2 825.677 353.755 12 3 10 -1 71897.9 1857.78 9 -3 -10 1 72441.9 1586.19 14 -3 -10 1 76074.4 1670.07 13 -3 -10 1 71429.9 1626.58 12 3 10 0 2038.91 471.117 9 3 10 0 2291.59 495.160 16 -3 -10 0 3413.49 441.444 13 -3 -10 0 1781.52 391.663 12 3 10 1 140237. 2350.18 9 -3 -10 -1 143446. 2326.46 12 -4 -6 6 13147.0 773.595 14 -4 -6 6 15146.7 838.061 11 4 6 -6 16061.6 917.498 10 4 6 -5 92390.5 1810.32 16 4 6 -5 110695. 2182.39 15 -4 -6 5 100686. 1889.19 14 -4 -6 5 93620.3 1768.63 11 4 6 -5 104063. 2051.70 10 4 6 -4 1021.36 296.785 16 4 6 -4 746.980 304.024 15 -4 -6 4 896.563 291.093 11 4 6 -3 3739.39 385.020 16 -4 -6 3 3845.89 390.476 11 4 7 -6 6676.64 624.892 16 4 7 -5 23183.8 954.557 16 4 7 -5 30328.9 1135.83 15 -4 -7 5 27161.9 1050.90 14 -4 -7 5 28425.4 1131.71 13 -4 -7 5 24916.9 977.610 11 4 7 -5 29510.3 1156.76 10 4 7 -4 98234.8 1855.07 16 4 7 -4 101601. 1935.36 15 -4 -7 4 97912.8 1858.54 14 -4 -7 4 103937. 1997.13 13 -4 -7 4 96267.8 1731.17 11 4 7 -3 100798. 1839.67 16 4 7 -3 97550.8 1825.31 15 -4 -7 3 103687. 1907.01 13 4 7 -2 177980. 2243.33 16 -4 -7 2 183381. 2477.33 13 4 7 -1 70340.6 1388.83 16 4 7 -1 67438.3 1383.50 9 -4 -8 5 17661.7 903.330 11 4 8 -5 19246.6 991.734 10 4 8 -4 22182.0 993.497 15 -4 -8 4 21205.2 960.741 14 -4 -8 4 23962.3 1004.54 13 4 8 -3 2926.92 407.755 16 -4 -8 3 2737.75 421.335 14 4 8 -2 12239.1 680.023 16 -4 -8 2 12902.5 717.052 14 -4 -8 2 13533.2 754.839 13 -4 -8 2 14269.8 784.587 12 4 8 -2 13214.9 687.956 9 4 8 -1 7908.26 550.253 16 4 8 -1 9544.08 659.667 15 -4 -8 1 7828.44 569.712 14 -4 -8 1 9939.41 689.794 12 4 8 -1 8928.14 581.208 9 4 8 0 112503. 1859.47 16 -4 -8 0 117084. 1893.20 14 4 8 0 115753. 1961.71 9 4 9 -3 134162. 2332.78 16 4 9 -3 138022. 2417.91 15 4 9 -2 9772.61 649.719 9 4 9 -2 8886.84 637.672 16 4 9 -2 9314.74 649.929 15 -4 -9 2 9582.08 679.577 14 -4 -9 2 8744.49 645.521 13 -4 -9 2 9210.57 669.425 12 4 9 -1 89538.3 1748.13 16 4 9 -1 91445.6 1858.74 15 -4 -9 1 91581.0 1778.21 14 -4 -9 1 95535.5 1921.61 12 4 9 -1 92554.8 1839.67 9 4 9 0 3428.43 416.949 16 -4 -9 0 3832.02 497.427 12 4 9 0 4245.36 473.896 9 4 10 -2 4997.34 547.077 9 4 10 -1 2654.47 434.063 15 0 0 0 0.00 0.00 0 TITL MIE_240GPa in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.529159 9.633567 6.759652 90.0000 102.2094 90.0000 ZERR 8.00 0.000896 0.000691 0.000237 0.0000 0.0075 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H I UNIT 16.00 40.00 8.00 TREF HKLF 4 END ; _shelx_hkl_checksum 92223 loop_ _space_group_symop_operation_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_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.22537(19) 0.94856(7) 0.80548(10) 0.0296(7) Uani 1 1 d . . . . . C1 C -0.124(3) 0.8516(10) 0.6990(16) 0.031(3) Uani 1 1 d . U . . . H11 H -0.253094 0.920963 0.688887 0.038 Uiso 1 1 calc R U . . . H12 H -0.129750 0.815306 0.564214 0.038 Uiso 1 1 calc R U . . . C2 C -0.175(3) 0.7362(10) 0.8318(16) 0.032(4) Uani 1 1 d . . . . . H21 H -0.333236 0.695565 0.774407 0.048 Uiso 1 1 calc R U . . . H22 H -0.177696 0.772030 0.963940 0.048 Uiso 1 1 calc R U . . . H23 H -0.048655 0.666887 0.842426 0.048 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.021(2) 0.0359(11) 0.0323(7) -0.0010(2) 0.0073(7) -0.0039(2) C1 0.030(9) 0.028(5) 0.037(5) -0.005(4) 0.008(5) -0.003(4) C2 0.044(16) 0.018(7) 0.034(5) -0.001(4) 0.007(6) -0.008(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 I1 113.5(9) . . ? C2 C1 H11 108.9 . . ? I1 C1 H11 108.9 . . ? C2 C1 H12 108.9 . . ? I1 C1 H12 108.9 . . ? H11 C1 H12 107.7 . . ? C1 C2 H21 109.5 . . ? C1 C2 H22 109.5 . . ? H21 C2 H22 109.5 . . ? C1 C2 H23 109.5 . . ? H21 C2 H23 109.5 . . ? H22 C2 H23 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 C1 2.129(15) . ? C1 C2 1.494(14) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 H21 0.9600 . ? C2 H22 0.9600 . ? C2 H23 0.9600 . ? _cod_database_fobs_code 2109088