#------------------------------------------------------------------------------ #$Date: 2022-11-10 02:38:44 +0000 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/90/2109089.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_2109089 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 102.280(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.4696(8) _cell_length_b 9.5403(6) _cell_length_c 6.6492(6) _cell_measurement_reflns_used 1055 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 26.74 _cell_measurement_theta_min 4.34 _cell_volume 339.03(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 3180000 _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.418 _diffrn_measured_fraction_theta_max 0.379 _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 0.0424 _diffrn_reflns_av_unetI/netI 0.0178 _diffrn_reflns_Laue_measured_fraction_full 0.418 _diffrn_reflns_Laue_measured_fraction_max 0.379 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1416 _diffrn_reflns_point_group_measured_fraction_full 0.418 _diffrn_reflns_point_group_measured_fraction_max 0.379 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.876 _diffrn_reflns_theta_min 4.371 _exptl_absorpt_coefficient_mu 9.151 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.566 _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 3.056 _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 0.16 _refine_diff_density_max 0.596 _refine_diff_density_min -0.541 _refine_diff_density_rms 0.150 _refine_ls_extinction_coef 0.041(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.324 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 30 _refine_ls_number_reflns 275 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.299 _refine_ls_R_factor_all 0.0355 _refine_ls_R_factor_gt 0.0352 _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^)+(0.0460P)^2^+2.2075P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0968 _refine_ls_wR_factor_ref 0.0969 _reflns_Friedel_coverage 0.000 _reflns_number_gt 271 _reflns_number_total 275 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5073sup1.cif _cod_data_source_block MIE_3.18GPa _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2109089 _publcif_datablock.id {3e43e0a6-6514-4985-8222-2ae67b799b83} _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 0.133 _shelx_estimated_absorpt_t_max 0.322 _exptl_absorpt_special_details ; Data were collected at room temperature (295(2) K) and pressure of 3.18(2) GPa (3180000 kPa). ; _shelx_res_file ; TITL MIE_318GPa in P2(1)/n mie_318gpa.res created by SHELXL-2018/3 at 10:38:42 on 12-Oct-2021 REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.469593 9.540316 6.649164 90.0000 102.2801 90.0000 ZERR 4.00 0.000844 0.000641 0.000597 0.0000 0.0132 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 -2 5 4 OMIT 1 6 0 OMIT 3 4 0 ISOR 0.01 C1 C2 ACTA SIZE 0.37 0.37 0.16 HTAB WGHT 0.046000 2.207500 EXTI 0.041022 FVAR 10.30664 I1 3 0.226375 0.949246 0.806545 11.00000 0.02533 0.02986 = 0.02636 -0.00058 0.00612 -0.00307 C1 1 -0.131612 0.852030 0.695180 11.00000 0.02549 0.02737 = 0.02365 -0.00083 0.00304 -0.00188 AFIX 23 H11 2 -0.262191 0.922002 0.685983 11.00000 -1.20000 H12 2 -0.138471 0.815473 0.557964 11.00000 -1.20000 AFIX 0 C2 1 -0.179527 0.734452 0.833499 11.00000 0.05500 0.01554 = 0.02873 -0.00827 0.01630 -0.00481 AFIX 137 H21 2 -0.348108 0.701455 0.788409 11.00000 -1.50000 H22 2 -0.155966 0.768021 0.972405 11.00000 -1.50000 H23 2 -0.065003 0.659049 0.827712 11.00000 -1.50000 AFIX 0 HKLF 4 REM MIE_318GPa in P2(1)/n REM wR2 = 0.0969, GooF = S = 1.324, Restrained GooF = 1.299 for all data REM R1 = 0.0352 for 271 Fo > 4sig(Fo) and 0.0355 for all 275 data REM 30 parameters refined using 12 restraints END WGHT 0.0460 2.2075 REM Instructions for potential hydrogen bonds HTAB C1 I1_$4 HTAB C1 I1_$6 HTAB C2 I1_$8 HTAB C2 I1_$9 HTAB C2 I1_$11 HTAB C2 I1_$13 REM Highest difference peak 0.596, deepest hole -0.541, 1-sigma level 0.150 Q1 1 0.1858 0.7408 0.7932 11.00000 0.05 0.60 Q2 1 -0.4627 0.8316 0.9806 11.00000 0.05 0.54 Q3 1 0.0950 0.7798 0.7069 11.00000 0.05 0.52 Q4 1 -0.4200 0.9611 0.6545 11.00000 0.05 0.48 Q5 1 0.4040 0.9197 0.9932 11.00000 0.05 0.47 Q6 1 -0.1756 0.6874 0.7203 11.00000 0.05 0.45 Q7 1 0.4657 0.9348 1.0329 11.00000 0.05 0.45 Q8 1 -0.3216 0.8581 0.4394 11.00000 0.05 0.44 Q9 1 0.3216 0.8356 0.7460 11.00000 0.05 0.43 Q10 1 -0.0085 0.7771 1.0824 11.00000 0.05 0.40 Q11 1 0.0398 0.6829 0.9547 11.00000 0.05 0.39 Q12 1 -0.3518 0.5845 0.9134 11.00000 0.05 0.37 Q13 1 0.4068 0.8751 0.6714 11.00000 0.05 0.36 Q14 1 0.1014 1.0464 0.5984 11.00000 0.05 0.36 Q15 1 -0.0860 0.5951 1.0281 11.00000 0.05 0.35 Q16 1 -0.4912 0.7553 0.6903 11.00000 0.05 0.33 Q17 1 -0.1359 0.7449 1.0096 11.00000 0.05 0.33 Q18 1 0.1805 1.0967 0.6833 11.00000 0.05 0.32 Q19 1 -0.0403 0.7518 1.1501 11.00000 0.05 0.32 Q20 1 -0.1148 0.9614 0.7632 11.00000 0.05 0.31 ... ; _shelx_res_checksum 65948 _shelx_hkl_file ; 0 -1 -2 172208. 1268.25 7 0 -1 -2 174616. 1275.01 10 0 -1 -2 167142. 1196.33 15 0 -1 -2 167233. 1189.72 16 0 1 2 163693. 1187.77 13 0 -2 -3 189871. 1346.95 9 0 -2 -3 183460. 1590.61 16 0 2 3 179767. 1604.75 13 0 2 3 200690. 1535.71 6 0 -2 -3 193010. 1138.00 4 0 -2 -3 179964. 1592.33 15 0 -2 -3 184603. 1648.74 10 0 -2 -4 28332.2 810.958 10 0 -2 -4 23659.0 692.977 16 0 -3 -1 202502. 1416.34 16 0 -3 -1 210289. 1513.99 15 0 -3 -1 220341. 1405.30 10 0 3 1 189736. 1295.02 11 0 3 1 184684. 1043.39 5 0 3 1 196491. 1448.28 14 0 -3 -1 179266. 1305.49 9 0 3 2 413138. 1974.63 12 0 -3 -3 546863. 2827.03 16 0 -3 -3 507224. 2493.82 7 0 -3 -4 585845. 3486.30 10 0 3 4 559751. 3449.44 13 0 -3 -4 581799. 3530.14 15 0 -3 -4 568450. 3346.35 16 0 4 2 68733.1 942.745 11 0 -4 -2 88744.1 1157.01 15 0 -4 -2 82027.4 1032.13 9 0 4 2 77678.1 722.889 5 0 -4 -2 62142.3 872.285 8 0 -4 -2 69471.2 637.867 7 0 -4 -2 78322.4 1016.00 10 0 4 2 55456.6 669.434 6 0 4 2 85850.8 1158.12 14 0 -4 -2 77942.8 1077.23 16 0 -4 -3 288812. 2145.19 10 0 -4 -3 291130. 2213.43 16 0 4 3 278684. 2156.98 11 0 4 3 274550. 2052.32 12 0 -4 -3 278977. 2200.66 15 0 4 3 299752. 2310.69 13 0 -4 -3 296615. 2000.50 9 0 -4 -4 464.392 237.704 15 0 -4 -4 689.308 238.088 10 0 4 4 266.944 253.453 13 0 -4 -5 35747.1 1069.29 15 0 -4 -5 31588.1 958.331 16 0 5 1 1648.87 180.068 5 0 -5 -1 2356.86 298.500 15 0 -5 -1 2737.03 242.820 10 0 -5 -1 2052.33 331.137 9 0 5 3 3125.37 334.486 14 0 -5 -3 3327.61 295.579 9 0 -5 -3 6963.33 425.648 16 0 5 3 5650.41 388.114 13 0 -5 -3 3754.25 346.609 15 0 5 3 5041.01 360.280 11 0 5 3 4772.25 343.957 12 0 -5 -4 872706. 4589.50 16 0 -5 -4 871580. 4483.78 10 0 -5 -5 1537.70 360.824 15 0 -5 -5 698.849 297.122 10 0 5 5 493.046 358.325 13 0 -5 -5 975.990 342.861 16 0 6 2 70681.7 1335.13 14 0 -6 -2 73516.5 1350.40 16 0 -6 -2 70443.6 1179.71 10 0 -6 -3 179933. 2136.67 15 0 6 3 161962. 1834.21 11 0 -6 -3 172149. 2059.69 16 0 6 3 169060. 1900.30 12 0 -6 -3 159999. 1823.28 9 0 6 3 169956. 2076.21 14 0 -6 -3 163267. 1784.76 10 0 6 4 870.434 290.226 11 0 -6 -4 977.847 325.538 16 0 6 4 759.466 327.064 13 0 -6 -4 36.3530 261.288 15 0 6 5 11727.2 736.867 14 0 6 5 10266.2 633.434 11 0 -6 -5 12018.2 704.746 16 0 6 5 12328.7 773.104 13 0 -6 -6 14001.3 854.342 16 0 -6 -6 16980.5 1057.86 15 0 6 6 14641.5 895.997 14 0 6 6 13899.2 814.047 11 0 7 2 162685. 2123.03 14 0 -7 -2 195359. 2789.61 16 0 -7 -2 134160. 1958.05 15 0 -7 -2 108028. 2222.86 9 0 -7 -3 201562. 2190.15 10 0 -7 -3 185925. 2354.70 15 0 -7 -3 207319. 2450.81 9 0 7 3 201111. 2479.55 14 0 -7 -3 210585. 2466.28 16 0 7 3 196519. 2253.88 12 0 7 3 180535. 2109.40 11 0 7 4 243921. 2855.04 14 0 7 4 257671. 2664.69 11 0 -7 -4 254357. 2879.90 16 0 -7 -4 257628. 2681.13 10 0 -7 -4 244358. 2870.72 15 0 -7 -5 129653. 2174.62 10 0 -7 -5 140857. 2298.40 16 0 7 5 138508. 2375.16 14 0 7 5 131807. 2104.17 11 0 7 5 158589. 2589.55 13 0 -7 -5 149989. 2441.67 15 0 -7 -6 93251.2 2083.35 16 0 7 6 89269.0 1940.93 11 0 -7 -6 112848. 2446.37 15 0 7 6 101533. 2263.06 14 0 7 6 104147. 2358.14 13 0 -7 -6 101049. 2246.74 10 0 8 3 45201.9 1190.49 12 0 8 3 44821.3 1294.32 14 0 -8 -4 7424.99 608.722 15 0 8 4 8816.02 688.598 14 0 -8 -4 7350.48 627.449 16 0 8 4 6536.49 612.286 13 0 8 5 7186.43 729.045 13 0 -8 -5 5490.46 632.779 16 0 -8 -5 5922.18 641.350 15 0 8 5 6984.61 693.820 14 0 9 4 17798.5 951.216 14 0 9 4 18666.6 986.178 13 0 -9 -5 180589. 3041.84 15 0 -9 -5 182535. 3128.84 16 1 0 -4 102.695 180.970 7 -1 0 4 1110.94 236.177 6 -1 0 4 1902.45 229.509 3 1 0 -4 502.855 151.083 16 1 0 -4 931.927 196.229 10 1 0 -4 1708.42 214.785 4 -1 0 3 224612. 1500.19 3 1 0 -3 216655. 1491.20 4 1 0 -3 225649. 1282.68 16 -1 0 3 208268. 1521.82 1 1 0 -3 217400. 1078.20 5 -1 0 3 222766. 1638.81 6 1 0 -3 216630. 1576.59 10 1 0 -3 221553. 1627.48 7 1 0 -3 206493. 1503.16 2 -1 0 2 3938.74 178.151 3 1 0 -2 2488.10 153.635 10 1 0 -2 3562.20 161.228 4 1 0 -2 2055.22 140.494 2 -1 0 2 1666.51 119.215 1 1 0 -2 1156.75 125.897 7 -1 0 2 1013.01 116.643 6 -1 1 5 82051.5 1415.20 6 1 -1 -5 73674.5 1414.36 7 1 -1 -5 75227.2 1401.75 10 1 -1 -5 84898.3 1259.08 16 1 1 -3 143570. 1366.19 10 -1 1 3 163054. 1148.43 3 -1 -1 3 135546. 1401.01 6 1 -1 -3 152370. 1358.93 10 1 -1 -3 152702. 1129.97 4 1 1 -3 143875. 1380.33 2 1 -1 -3 151912. 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83973.6 1578.90 6 1 -3 -6 80737.1 1527.36 16 -1 3 6 85325.6 1771.52 11 1 -3 -6 81790.2 1688.71 10 1 -3 -5 531287. 3455.09 16 1 -3 -5 553550. 3619.62 15 1 -3 -5 524713. 3518.62 7 1 -3 -5 560140. 3798.06 10 -1 3 5 566182. 3509.33 6 -1 3 5 548912. 3593.32 13 -1 3 5 542363. 3853.89 11 -1 3 4 296405. 2371.11 14 1 -3 -4 290201. 2162.78 7 -1 3 4 293017. 2360.88 11 -1 3 4 296896. 2138.61 6 1 -3 -4 305624. 2334.33 16 1 -3 -4 308597. 2378.95 15 -1 3 4 283092. 2237.35 13 1 -3 -4 285008. 2362.68 10 1 3 -2 248392. 1827.21 2 -1 -3 2 174189. 1880.61 8 1 3 -2 236970. 1789.96 4 -1 3 2 281441. 2101.19 11 1 -3 -2 256821. 1981.81 16 -1 -3 2 228453. 1979.48 1 1 -3 -2 327303. 2410.02 10 -1 3 2 250405. 1977.95 14 1 -3 -2 311755. 2058.29 7 -1 -3 2 254400. 2101.02 3 1 -3 -2 359692. 2693.69 15 -1 -3 0 4880.36 199.523 15 -1 -3 0 8229.42 256.780 16 -1 -3 0 7077.80 261.689 8 -1 -3 0 7535.18 278.977 9 1 3 0 10404.1 266.890 4 1 3 0 5931.94 240.402 5 -1 -3 0 5271.19 184.855 1 1 3 0 5992.18 202.586 2 -1 -3 0 10481.8 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0 4 580.498 215.113 11 3 0 -4 2042.70 279.047 10 -3 0 3 9912.83 409.508 8 3 0 -3 7810.90 427.487 2 -3 0 3 7729.08 439.550 1 3 0 -3 7932.28 467.230 7 -3 0 3 7663.14 435.136 3 -3 0 3 6873.99 429.621 6 3 0 -3 9812.55 477.100 10 3 -1 -7 147.836 359.870 10 3 1 -7 266.997 409.829 4 3 -1 -7 446.206 429.372 7 3 1 -7 1013.81 469.870 7 -3 1 7 1043.14 433.453 11 -3 1 7 402.994 414.296 6 -3 -1 7 734.095 438.172 6 -3 -1 6 121391. 2066.60 1 3 1 -6 119213. 1919.70 4 3 -1 -6 124863. 2055.64 7 3 1 -6 129527. 2160.16 7 -3 1 6 127199. 2057.83 6 -3 -1 6 117211. 1979.02 6 -3 1 6 120628. 2007.78 11 3 1 -6 115712. 1972.35 2 -3 -1 6 120466. 1937.75 3 3 -1 -6 126463. 1999.51 10 -3 -1 5 23616.4 848.285 1 3 -1 -5 20046.2 674.484 4 3 1 -5 24777.4 815.836 4 3 -1 -5 25485.5 835.970 2 3 -1 -5 24121.1 838.618 7 3 1 -5 26707.5 863.343 7 3 1 -5 25720.1 865.155 2 -3 1 5 20382.7 688.779 3 -3 1 5 25003.1 813.265 1 -3 1 5 22780.2 827.374 6 -3 -1 5 21449.1 803.479 6 -3 1 5 24068.2 874.090 11 -3 -1 5 23965.6 834.777 3 3 -1 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15205.3 707.970 12 3 8 -1 160924. 2181.43 5 -3 -8 1 155324. 2200.58 9 -3 -8 1 153587. 2143.74 8 3 8 -1 155334. 2123.46 12 3 8 0 122516. 2036.08 12 3 8 0 125825. 1995.09 5 -3 -8 -1 234642. 2705.79 9 -3 -8 -1 235371. 2573.00 8 3 8 1 242301. 2858.53 5 -3 -8 -2 98750.3 1817.91 9 -3 -8 -2 92029.2 1665.01 16 3 9 -2 209030. 2643.23 5 3 9 -2 200365. 2551.89 12 3 9 -1 29053.8 1032.47 5 -3 -9 1 26492.6 1029.70 8 3 9 -1 27038.8 991.773 12 -3 -9 0 70427.2 1597.99 9 3 9 0 69657.9 1595.91 5 -3 -9 -1 9610.21 700.044 9 3 9 1 10926.6 740.911 12 -3 -9 -2 9817.22 714.480 9 3 9 2 11102.6 788.786 12 3 10 -1 101909. 1964.67 5 -3 -10 1 56904.3 2173.00 9 -3 -10 1 66169.8 2054.93 8 3 10 -1 101062. 1969.47 12 3 10 0 651.301 388.460 5 -3 -10 0 742.650 449.832 9 3 10 0 646.992 426.216 12 -3 -10 -1 186551. 2774.85 9 4 0 -7 49.6707 412.503 7 -4 0 7 35.6075 436.068 6 -4 0 6 332845. 3509.89 1 4 0 -6 312509. 3406.43 7 4 0 -6 303591. 3409.39 2 -4 0 6 313945. 3279.41 3 -4 0 6 329807. 3565.61 6 4 0 -5 330.526 331.378 2 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2 -6 195752. 2604.89 4 4 -2 -6 112288. 2268.61 7 4 2 -6 204413. 2691.52 7 -4 -2 6 202009. 2792.51 1 -4 2 6 210725. 3038.83 6 -4 -2 6 213454. 2839.32 6 4 2 -6 208267. 2770.93 2 -4 -2 6 201188. 2662.37 3 4 -2 -6 124135. 2317.37 10 4 2 -5 92984.7 1671.27 4 4 2 -5 93810.7 1656.35 7 4 2 -5 99864.1 1795.60 2 -4 -2 5 96495.2 1768.93 6 -4 -2 5 92227.9 1679.16 3 -4 -2 5 97852.6 1793.49 1 4 2 -4 109251. 1712.28 4 4 2 -4 109076. 1674.32 7 -4 -2 4 108020. 1782.52 1 -4 -2 4 105195. 1772.48 6 -4 -2 4 105740. 1695.46 3 -4 -2 3 4430.64 375.221 8 4 2 -3 3742.05 354.419 2 -4 -2 3 4790.02 415.370 1 4 2 -3 3938.16 364.384 7 -4 -2 3 5128.77 467.664 3 4 -3 -7 837.503 452.219 10 -4 -3 7 721.948 481.658 3 4 3 -7 151.562 390.762 2 -4 -3 7 25.7587 443.852 1 4 3 -7 1253.05 488.441 4 4 -3 -7 108.882 418.667 7 -4 -3 7 774.332 453.977 6 4 3 -6 33555.6 1202.10 4 4 3 -6 30503.8 1133.85 7 -4 -3 6 30388.2 1131.04 6 -4 -3 6 38518.4 1313.43 1 -4 -3 6 35686.5 1255.71 3 4 3 -6 39021.7 1313.43 2 -4 -3 5 62412.9 1502.99 1 4 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4485.89 425.464 2 -4 -4 3 3595.10 393.511 1 -4 -4 3 13136.2 649.753 3 4 4 -3 1045.62 278.076 5 -4 -4 2 11481.7 566.468 8 4 4 -2 11028.7 566.196 2 -4 -4 2 12028.5 583.420 1 -4 -4 2 13156.9 678.201 3 4 5 -6 39934.8 1404.45 2 -4 -5 6 40360.3 1595.89 1 4 5 -6 37718.2 1329.74 4 4 5 -5 1502.61 374.933 5 -4 -5 5 1828.72 467.324 3 -4 -5 5 2761.57 464.766 8 4 5 -5 1867.74 442.092 4 4 5 -5 2469.38 450.960 2 -4 -5 5 1874.62 428.569 1 -4 -5 4 354635. 3384.24 1 -4 -5 4 354378. 3343.94 8 4 5 -4 361954. 3473.60 4 4 5 -4 329934. 3113.34 2 -4 -5 4 354796. 3478.07 3 4 5 -4 339524. 3110.84 5 4 5 -3 835.190 284.275 2 4 5 -3 931.524 316.434 5 -4 -5 3 1698.75 347.797 8 4 5 -3 7632.34 539.811 4 -4 -5 3 7277.79 530.390 3 -4 -5 3 601.483 277.649 1 4 5 -2 501273. 3833.68 4 -4 -5 2 446874. 3450.66 8 4 5 -2 468961. 3476.70 2 -4 -5 2 479961. 3413.07 1 -4 -5 2 502961. 3870.17 3 4 5 -2 465530. 3608.21 5 4 6 -5 129652. 2123.22 5 -4 -6 5 118480. 2815.26 8 4 6 -5 139736. 2349.49 4 -4 -6 5 145778. 2478.63 1 -4 -6 5 135814. 2394.72 3 4 6 -5 148956. 2487.67 2 4 6 -4 1042.11 342.365 2 4 6 -4 843.199 343.568 5 -4 -6 4 977.986 354.662 1 -4 -6 4 1478.00 384.494 8 4 6 -4 1335.05 392.161 4 -4 -6 4 1834.07 447.133 3 -4 -6 3 4868.55 473.718 1 -4 -6 3 10059.2 640.277 8 4 6 -3 8533.66 589.018 4 4 6 -3 4774.11 456.078 2 -4 -6 3 8736.73 591.939 3 4 6 -2 23744.6 912.545 4 -4 -6 2 22128.8 836.564 8 4 6 -2 21587.2 756.153 2 -4 -6 2 24122.7 922.677 3 -4 -6 2 21405.8 755.604 1 4 6 -2 25544.0 902.807 5 -4 -6 1 152822. 1982.73 9 -4 -6 1 150725. 2059.92 8 4 7 -4 124730. 2096.03 5 -4 -7 4 132452. 2271.86 1 -4 -7 4 145253. 2461.42 8 4 7 -4 137250. 2271.46 4 -4 -7 4 140840. 2363.87 3 4 7 -4 126456. 2161.30 2 4 7 -3 108805. 1911.54 5 4 7 -3 104596. 1870.73 4 -4 -7 3 103030. 1897.34 8 -4 -7 3 108826. 1898.25 1 4 7 -3 107794. 1865.87 2 4 7 -2 250727. 2619.42 2 -4 -7 2 245029. 2791.02 3 -4 -7 1 94287.5 1678.51 9 4 7 -1 93253.2 1721.39 12 4 8 -4 27589.5 1090.54 5 4 8 -4 29418.9 1140.42 4 -4 -8 4 27156.1 1440.54 8 4 8 -3 2614.61 460.795 5 -4 -8 3 2834.53 502.685 8 -4 -8 3 2907.35 489.575 3 4 8 -3 2776.54 425.012 2 -4 -8 2 15405.4 801.426 8 4 8 -2 18090.3 875.407 5 -4 -8 1 15774.6 845.899 9 -4 -8 1 15517.3 800.420 8 4 8 -1 16734.5 834.543 5 -4 -8 0 134979. 2153.97 9 -4 -8 0 140930. 2163.49 8 4 8 0 152436. 2380.39 12 4 8 0 154328. 2539.70 5 -4 -9 2 18178.7 942.080 8 4 9 -2 17225.5 909.776 5 -4 -9 1 121498. 2178.42 9 4 9 -1 118914. 2202.64 12 4 9 -1 120984. 2189.20 5 -4 -9 0 6306.07 640.112 9 -4 -9 0 6402.35 583.841 8 4 9 0 5965.01 618.826 12 4 9 0 6172.08 692.961 5 -5 -1 7 1315.62 533.950 3 5 1 -6 8728.50 700.198 7 -5 -2 6 101900. 2184.57 1 5 2 -6 87970.8 1927.41 7 5 2 -6 83197.3 2011.99 2 -5 -2 6 108097. 2306.21 3 -5 -2 6 101322. 2274.60 6 5 3 -6 4967.64 644.427 4 -5 -3 6 5398.12 663.111 1 5 3 -6 4335.74 547.249 7 -5 -3 6 4719.23 634.362 6 -5 -3 6 5012.05 635.924 3 5 3 -6 4341.48 577.057 2 5 3 -5 74465.6 1760.94 2 -5 -3 5 76500.8 1748.46 1 5 4 -6 167029. 2721.36 7 -5 -4 6 163873. 2763.09 6 5 4 -5 22458.8 1037.20 4 5 4 -5 21947.9 1013.22 2 -5 -4 5 23352.3 1076.70 3 -5 -4 5 22867.9 1020.37 1 5 4 -4 78439.8 1697.75 2 -5 -4 4 77119.0 1598.64 1 5 5 -5 88367.8 1944.73 4 -5 -5 5 87045.1 1977.66 1 -5 -5 5 85442.5 1926.22 3 -5 -5 4 1478.93 397.431 1 5 5 -4 2542.03 480.440 4 -5 -5 4 1078.84 411.715 8 5 5 -4 1386.78 367.299 2 -5 -5 4 1962.57 468.987 3 -5 -6 5 14423.4 950.949 8 5 6 -5 12539.3 852.450 5 5 6 -4 64500.1 1693.04 4 -5 -6 4 65033.6 1660.70 8 5 6 -4 64832.8 1605.74 2 -5 -6 4 70688.4 1790.19 3 5 6 -4 67288.1 1670.40 5 5 6 -3 1013.94 320.505 2 -5 -6 3 1014.28 381.225 8 -5 -6 3 1186.26 344.463 1 5 7 -4 65133.4 1755.94 4 -5 -7 4 62907.8 1608.50 1 -5 -7 3 99756.4 1953.24 1 -5 -7 3 115700. 2171.42 8 -5 -7 3 120111. 2410.17 3 5 7 -3 108539. 1989.66 2 5 7 -3 127606. 2319.38 5 -5 -8 3 2637.60 589.969 3 5 8 -3 2415.70 453.179 2 0 0 0 0.00 0.00 0 TITL MIE_318GPa in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.469593 9.540316 6.649164 90.0000 102.2801 90.0000 ZERR 8.00 0.000844 0.000641 0.000597 0.0000 0.0132 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 92265 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 0.22637(18) 0.94925(7) 0.80655(13) 0.0271(7) Uani 1 1 d . . . . . C1 C -0.132(3) 0.8520(12) 0.6952(19) 0.026(3) Uani 1 1 d . U . . . H11 H -0.262191 0.922002 0.685983 0.031 Uiso 1 1 calc R U . . . H12 H -0.138471 0.815473 0.557964 0.031 Uiso 1 1 calc R U . . . C2 C -0.180(3) 0.7345(11) 0.833(2) 0.032(4) Uani 1 1 d . U . . . H21 H -0.348108 0.701455 0.788409 0.048 Uiso 1 1 calc R U . . . H22 H -0.155966 0.768021 0.972405 0.048 Uiso 1 1 calc R U . . . H23 H -0.065003 0.659049 0.827712 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 0.0253(16) 0.0299(9) 0.0264(10) -0.0006(2) 0.0061(11) -0.0031(2) C1 0.025(9) 0.027(5) 0.024(7) -0.001(4) 0.003(7) -0.002(4) C2 0.055(14) 0.016(6) 0.029(8) -0.008(4) 0.016(9) -0.005(5) 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 112.0(10) . . ? C2 C1 H11 109.2 . . ? I1 C1 H11 109.2 . . ? C2 C1 H12 109.2 . . ? I1 C1 H12 109.2 . . ? H11 C1 H12 107.9 . . ? 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 2.151(15) . ? C1 C2 1.508(15) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 H21 0.9600 . ? C2 H22 0.9600 . ? C2 H23 0.9600 . ? _cod_database_fobs_code 2109089