#------------------------------------------------------------------------------ #$Date: 2022-11-10 02:38:44 +0000 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/90/2109090.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_2109090 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 102.191(12) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.4335(11) _cell_length_b 9.4863(7) _cell_length_c 6.5840(4) _cell_measurement_reflns_used 973 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 26.45 _cell_measurement_theta_min 4.90 _cell_volume 331.71(8) _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 3620000 _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.415 _diffrn_measured_fraction_theta_max 0.387 _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 0.0216 _diffrn_reflns_av_unetI/netI 0.0096 _diffrn_reflns_Laue_measured_fraction_full 0.415 _diffrn_reflns_Laue_measured_fraction_max 0.387 _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 1394 _diffrn_reflns_point_group_measured_fraction_full 0.415 _diffrn_reflns_point_group_measured_fraction_max 0.387 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.560 _diffrn_reflns_theta_min 4.925 _exptl_absorpt_coefficient_mu 9.353 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.073 _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 3.123 _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 0.14 _refine_diff_density_max 0.407 _refine_diff_density_min -0.368 _refine_diff_density_rms 0.106 _refine_ls_extinction_coef 0.055(9) _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 1.357 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 30 _refine_ls_number_reflns 270 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.343 _refine_ls_R_factor_all 0.0270 _refine_ls_R_factor_gt 0.0263 _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^)+(0.0354P)^2^+1.1239P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0696 _refine_ls_wR_factor_ref 0.0700 _reflns_Friedel_coverage 0.000 _reflns_number_gt 263 _reflns_number_total 270 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5073sup1.cif _cod_data_source_block MIE_3.62GPa _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2109090 _publcif_datablock.id {abfb8866-6b9f-41d4-867a-0238d3de1b7d} _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 0.129 _shelx_estimated_absorpt_t_max 0.354 _exptl_absorpt_special_details ; Data were collected at room temperature (295(2) K) and pressure of 3.62(2) GPa (3620000 kPa). ; _shelx_res_file ; TITL MIE_362GPa in P2(1)/n mie_362gpa.res created by SHELXL-2018/3 at 10:47:42 on 12-Oct-2021 REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.433494 9.486319 6.583992 90.0000 102.1908 90.0000 ZERR 4.00 0.001126 0.000728 0.000414 0.0000 0.0121 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 ISOR 0.01 C1 ACTA SIZE 0.37 0.37 0.14 HTAB WGHT 0.035400 1.123900 EXTI 0.055463 FVAR 10.36582 I1 3 0.226451 0.949787 0.807171 11.00000 0.01676 0.02351 = 0.02474 -0.00050 0.00587 -0.00312 C1 1 -0.130728 0.850378 0.695234 11.00000 0.01724 0.02600 = 0.02877 0.00333 0.00411 -0.00469 AFIX 23 H11 2 -0.263232 0.920209 0.684699 11.00000 -1.20000 H12 2 -0.136098 0.813069 0.557196 11.00000 -1.20000 AFIX 0 C2 1 -0.178413 0.733188 0.834730 11.00000 0.03860 0.01223 = 0.02682 0.00145 0.00807 -0.00174 AFIX 137 H21 2 -0.340856 0.692631 0.780432 11.00000 -1.50000 H22 2 -0.173882 0.769711 0.971451 11.00000 -1.50000 H23 2 -0.051040 0.662171 0.841642 11.00000 -1.50000 AFIX 0 HKLF 4 REM MIE_362GPa in P2(1)/n REM wR2 = 0.0700, GooF = S = 1.357, Restrained GooF = 1.343 for all data REM R1 = 0.0263 for 263 Fo > 4sig(Fo) and 0.0270 for all 270 data REM 30 parameters refined using 6 restraints END WGHT 0.0354 1.1322 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 0.407, deepest hole -0.368, 1-sigma level 0.106 Q1 1 0.0045 0.8428 0.8315 11.00000 0.05 0.41 Q2 1 -0.3689 0.7882 0.9994 11.00000 0.05 0.36 Q3 1 -0.2887 0.7024 0.5253 11.00000 0.05 0.35 Q4 1 0.4728 0.8405 0.7987 11.00000 0.05 0.34 Q5 1 -0.0233 0.9506 0.9178 11.00000 0.05 0.34 Q6 1 -0.4451 0.6661 0.7886 11.00000 0.05 0.29 Q7 1 0.3526 0.9951 0.8574 11.00000 0.05 0.29 Q8 1 -0.4862 0.5550 0.6772 11.00000 0.05 0.29 Q9 1 0.0612 0.6564 1.0390 11.00000 0.05 0.28 Q10 1 -0.0732 0.9419 0.7185 11.00000 0.05 0.27 Q11 1 -0.0603 0.5753 0.9351 11.00000 0.05 0.27 Q12 1 -0.4299 0.7690 0.6845 11.00000 0.05 0.27 Q13 1 0.0590 0.5600 0.9535 11.00000 0.05 0.27 Q14 1 0.5158 0.9484 0.8949 11.00000 0.05 0.27 Q15 1 -0.1788 0.9158 0.4236 11.00000 0.05 0.27 Q16 1 -0.5022 0.7351 0.9047 11.00000 0.05 0.26 Q17 1 0.1624 0.9366 0.6832 11.00000 0.05 0.26 Q18 1 -0.2947 0.7987 0.6265 11.00000 0.05 0.25 Q19 1 0.5129 0.9401 1.0149 11.00000 0.05 0.25 Q20 1 -0.0916 0.7332 0.6972 11.00000 0.05 0.25 ... ; _shelx_res_checksum 21317 _shelx_hkl_file ; 0 0 3 304.230 115.418 4 0 0 -3 245.031 145.542 6 0 0 3 1037.22 137.314 15 0 0 -3 412.257 123.433 3 0 0 3 155.709 128.857 7 0 0 3 266.218 135.672 10 0 0 3 898.551 144.928 16 0 0 -4 22682.8 526.302 3 0 0 4 23322.3 616.175 7 0 0 4 21282.2 534.121 16 0 0 -4 21525.5 595.019 6 0 0 4 22195.3 603.591 10 0 0 4 22831.6 528.940 4 0 -1 2 178891. 1030.98 15 0 -1 2 180536. 1050.21 16 0 -1 2 186400. 977.974 7 0 1 -2 182539. 952.749 6 0 1 2 178747. 1210.40 7 0 1 -2 180520. 1044.47 13 0 -1 4 148570. 1410.08 15 0 -1 4 144822. 1348.18 16 0 1 -4 148154. 1398.81 13 0 -1 4 132668. 1354.12 10 0 -1 4 133318. 1406.81 7 0 1 -4 140154. 1312.27 6 0 1 -5 680460. 3392.78 6 0 -1 5 684509. 3394.37 16 0 -2 3 186767. 1150.26 9 0 2 -3 183982. 1174.49 12 0 -2 3 175046. 1367.51 16 0 2 -3 183567. 1379.85 13 0 -2 3 181882. 1204.02 7 0 -2 3 175693. 1352.74 10 0 -2 3 179249. 1337.92 15 0 2 -3 182064. 1167.12 6 0 -2 4 23871.8 605.037 10 0 2 -4 25788.9 562.761 6 0 -2 4 22686.7 589.268 7 0 -2 4 23677.4 601.499 16 0 -2 4 23500.6 596.990 15 0 -2 5 16010.7 595.312 16 0 2 -5 16899.9 615.036 13 0 -2 5 15551.4 577.660 7 0 -2 5 15597.0 585.155 10 0 -2 5 15291.1 573.588 15 0 -2 6 71696.9 1296.94 15 0 -2 6 84738.9 1514.69 10 0 2 -6 71309.1 1417.61 11 0 -2 6 82593.1 1384.91 16 0 3 -1 189607. 1269.11 14 0 -3 1 185531. 1200.81 9 0 -3 1 187035. 1218.13 16 0 -3 1 188917. 1106.14 10 0 -3 1 184822. 1199.88 15 0 -3 2 419351. 1983.97 16 0 -3 4 555895. 2893.11 15 0 -3 4 567534. 2942.91 16 0 3 -5 310225. 2493.25 13 0 -3 5 314311. 2491.17 16 0 3 -5 310368. 2505.85 14 0 3 -5 310147. 2505.16 11 0 -3 5 305864. 2466.97 15 0 -3 6 216072. 2325.96 15 0 3 -6 214195. 2390.41 14 0 3 -6 219848. 2439.57 11 0 -3 6 217376. 2385.17 16 0 3 -7 40883.6 1221.69 11 0 3 -7 38496.3 1156.68 14 0 4 -2 85494.9 771.779 5 0 -4 2 85231.6 921.667 10 0 4 -2 80464.4 931.686 11 0 -4 2 82579.9 989.605 9 0 -4 2 83708.2 1024.87 16 0 4 -3 284281. 1897.61 11 0 -4 3 298115. 1903.08 10 0 -4 3 287406. 1908.93 9 0 4 -3 288980. 1829.49 12 0 -4 3 293280. 2045.23 15 0 4 -3 299343. 2123.42 14 0 -4 3 290827. 2040.37 16 0 4 -4 339.287 199.587 12 0 -4 4 346.883 220.523 10 0 4 -4 313.102 231.544 14 0 -4 4 236.995 228.317 16 0 -4 4 492.124 192.758 9 0 4 -4 381.182 223.928 13 0 -4 4 625.517 261.837 15 0 4 -5 41546.5 1001.96 14 0 -4 5 42237.2 993.310 10 0 4 -5 40930.5 960.510 11 0 -4 5 41521.8 996.133 15 0 -4 5 40495.5 966.440 16 0 4 -5 42088.5 990.357 13 0 -4 6 16723.9 754.143 16 0 4 -6 16421.5 752.939 14 0 -4 6 17263.4 768.012 10 0 -4 6 17770.0 774.526 15 0 4 -6 18383.8 784.722 11 0 -4 7 164884. 2425.01 16 0 4 -7 160258. 2423.65 11 0 4 -7 172992. 2512.89 14 0 -4 7 159616. 2292.06 15 0 -4 7 174493. 2606.50 10 0 -5 1 1285.48 656.197 15 0 -5 3 2446.09 272.147 9 0 -5 3 4725.50 302.901 10 0 5 -3 3834.77 328.288 11 0 5 -3 3209.47 307.762 14 0 -5 3 2967.96 295.379 15 0 -5 3 2171.92 283.678 16 0 -5 4 784328. 4080.59 16 0 -5 5 615.013 299.289 10 0 5 -5 371.744 322.798 14 0 -5 5 275.609 324.324 15 0 5 -5 782.729 333.689 13 0 5 -5 1120.91 339.665 11 0 -5 6 281243. 2916.09 10 0 5 -6 293556. 2930.77 11 0 -5 6 293600. 3001.82 15 0 5 -6 297890. 2939.70 13 0 -5 6 279127. 3012.14 16 0 -5 7 325.273 453.289 16 0 -5 7 620.316 447.108 10 0 5 -7 1545.39 488.817 13 0 5 -7 618.044 467.297 11 0 5 -7 623.475 428.203 14 0 -5 7 2127.20 484.274 15 0 -6 2 54542.1 1657.26 9 0 -6 2 52591.8 1292.09 15 0 6 -2 58868.5 870.010 5 0 -6 2 49328.9 1101.66 10 0 -6 2 55399.5 1612.54 16 0 -6 3 182469. 1945.02 16 0 -6 3 183877. 1994.03 15 0 -6 3 179194. 2327.95 9 0 -6 3 177104. 1714.90 10 0 -6 4 926.036 306.810 9 0 -6 4 210.609 289.291 16 0 6 -4 525.558 274.543 12 0 -6 4 425.618 322.076 15 0 -6 4 187.325 269.574 10 0 6 -5 14189.6 722.025 14 0 6 -5 13288.1 686.423 13 0 -6 5 15494.0 685.946 10 0 -6 5 14282.3 706.047 15 0 -6 6 15868.1 822.349 15 0 -6 6 15137.2 792.228 10 0 6 -6 16283.2 830.844 14 0 6 -6 17333.7 832.197 13 0 6 -6 15181.0 781.520 11 0 -6 6 15703.4 835.430 16 0 -6 7 111388. 2278.86 10 0 -7 3 173767. 2925.17 15 0 -7 3 177181. 3035.39 16 0 -7 4 316552. 3360.87 15 0 -7 4 314894. 3200.19 16 0 7 -4 313017. 3000.94 14 0 -7 5 150531. 2325.74 16 0 7 -5 152679. 2314.12 14 0 7 -6 120558. 2185.35 13 0 -7 6 125076. 2346.81 16 0 -7 6 126539. 2338.31 15 0 8 -5 7694.19 699.562 13 0 -8 5 9390.28 1116.82 16 0 -8 5 7984.62 1230.56 15 0 8 -5 8222.73 702.713 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1107.87 16 -2 5 5 1255.26 327.145 2 2 -5 -5 1885.23 424.723 3 -2 5 5 1642.94 402.647 4 -2 5 5 1416.60 319.986 7 2 -5 -5 1400.70 358.763 1 2 -5 -5 1338.08 372.524 6 2 -5 -4 863024. 4253.14 8 2 -5 -3 970.861 242.851 8 2 -5 -3 2757.14 332.511 3 -2 5 3 979.727 242.891 5 2 -5 -3 5447.12 366.807 1 -2 5 3 3043.88 338.730 4 -2 5 3 724.972 208.248 7 -2 5 3 5005.75 352.549 2 2 -5 -3 1180.34 223.825 6 -2 5 1 1631.29 226.053 5 2 -5 -1 2033.99 225.851 9 2 -5 -1 1479.20 225.114 8 -2 5 1 1139.08 202.538 4 -2 5 1 1110.92 190.135 2 -2 5 1 1808.35 222.633 12 2 -5 -1 1138.58 182.457 1 2 -5 -1 973.302 198.197 3 -2 5 0 137392. 1380.97 5 2 -5 0 147600. 1402.97 9 2 -5 0 136259. 1348.39 8 -2 5 0 142837. 1317.04 4 2 -5 0 139304. 1177.45 16 -2 5 0 132382. 1144.85 2 2 -5 0 135724. 1229.54 15 2 -5 0 142856. 1212.75 1 -2 5 0 139898. 1282.73 13 2 -5 0 132846. 1327.47 3 -2 5 0 138854. 1409.34 12 2 -5 1 2209.70 260.118 9 2 -5 1 2355.26 235.905 8 2 -5 1 2419.90 256.524 16 -2 5 -1 2370.74 260.991 13 -2 5 -1 2787.70 289.725 12 2 -5 2 191126. 1800.15 16 2 -5 2 189769. 1828.77 15 -2 5 -2 192559. 1891.99 13 -2 5 -2 188968. 1853.39 12 2 -5 3 3630.72 366.599 9 2 -5 3 2073.57 345.227 16 2 -5 3 1753.85 299.369 15 -2 5 -3 3968.39 433.346 12 2 -6 -5 104311. 2203.02 3 -2 6 5 96393.9 1728.52 2 -2 6 5 104063. 1847.90 4 2 -6 -5 93020.8 2116.75 1 -2 6 4 1419.89 316.416 2 2 -6 -4 1624.57 393.471 3 -2 6 4 1974.20 350.762 5 2 -6 -4 152.947 391.366 8 -2 6 4 1234.21 370.625 4 2 -6 -4 201.157 305.573 6 2 -6 -3 61797.1 1114.16 1 2 -6 -3 29840.1 838.090 3 -2 6 3 48649.3 995.255 5 2 -6 -3 29948.7 835.446 8 -2 6 3 28452.8 830.413 4 -2 6 3 48518.5 1002.11 2 2 -6 -2 81699.2 1231.40 3 -2 6 2 75265.6 1165.19 5 2 -6 -2 77343.0 1155.97 9 2 -6 -2 75333.3 1177.91 8 -2 6 2 80977.3 1208.81 4 2 -6 -2 73570.2 1156.23 1 -2 6 2 76587.8 1159.09 2 -2 6 2 84857.8 1163.33 12 2 -6 -1 594833. 3055.29 9 -2 6 1 589055. 2955.80 4 -2 6 1 584443. 2994.94 12 2 -6 -1 590512. 2966.35 3 -2 6 0 141296. 1470.77 5 2 -6 0 139700. 1497.82 9 2 -6 0 142451. 1490.49 8 -2 6 0 138999. 1329.46 2 -2 6 0 142250. 1541.46 12 2 -6 2 40223.7 920.805 9 2 -6 2 48684.8 901.708 8 2 -6 2 45782.5 983.132 15 2 -6 2 43753.5 901.045 16 -2 6 -2 44660.3 978.422 13 -2 6 -2 47905.4 977.134 5 2 -6 3 278984. 2533.12 9 2 -6 3 287575. 2571.97 15 -2 6 -3 280401. 2565.77 13 -2 6 -3 284329. 2601.04 12 2 -6 4 324.421 318.922 9 2 -6 4 301.781 283.699 15 2 -7 -4 305299. 3803.55 3 -2 7 4 297631. 2826.80 5 -2 7 4 306655. 3048.23 4 2 -7 -3 237310. 2520.04 1 -2 7 3 237388. 2409.65 2 2 -7 -3 247206. 2613.41 3 -2 7 3 236071. 2379.28 5 2 -7 -3 225298. 2519.13 8 -2 7 3 233405. 2460.85 4 2 -7 -2 341568. 2719.10 3 -2 7 2 363349. 2809.12 5 2 -7 -2 371749. 3315.33 9 2 -7 -2 371919. 2745.28 1 2 -7 -2 347794. 2767.29 8 -2 7 2 373190. 2866.11 4 -2 7 2 349182. 2638.17 12 -2 7 2 380891. 2818.06 2 2 -7 -1 148023. 1598.90 3 -2 7 1 155906. 1800.09 5 2 -7 -1 151005. 1734.64 9 2 -7 -1 148544. 1658.59 1 2 -7 -1 146837. 1698.48 8 -2 7 1 152776. 1682.07 4 -2 7 1 150797. 1754.35 12 -2 7 1 146066. 1620.63 2 -2 7 0 66444.3 1107.97 5 2 -7 0 65814.6 1162.80 9 2 -7 0 67478.6 1141.40 8 -2 7 0 67214.3 1157.07 12 -2 7 -1 1031.42 304.292 5 2 -7 1 806.495 294.782 9 2 -7 1 733.961 266.076 8 2 -7 1 517.322 263.486 16 2 -7 1 821.690 250.815 15 -2 7 -1 1144.13 288.717 14 -2 7 -1 341.274 259.823 13 -2 7 -1 962.064 308.461 12 2 -7 2 47879.1 1057.25 9 2 -7 2 51618.8 1078.25 16 -2 7 -2 51716.8 1106.66 14 -2 7 -2 48010.2 1070.23 13 -2 7 -2 50126.8 1094.09 12 2 -7 3 80321.7 1448.24 9 2 -7 3 80208.3 1436.59 16 2 -7 3 84423.6 1530.37 15 -2 7 -3 82463.3 1502.69 14 -2 7 -3 83474.3 1508.06 13 -2 7 -3 79961.0 1459.63 12 2 -7 4 191677. 2361.31 9 2 -7 4 187110. 2410.19 15 -2 7 -4 184702. 2450.74 14 -2 7 -4 183616. 2366.59 13 -2 7 -4 195104. 2538.61 12 2 -8 -2 107214. 1808.38 3 -2 8 2 104364. 1639.23 4 2 -8 -2 105205. 1749.78 8 -2 8 2 108677. 1638.86 12 2 -8 -1 151073. 2051.25 9 -2 8 1 153113. 1988.36 12 -2 8 0 355979. 2830.36 5 2 -8 0 363965. 2927.72 9 2 -8 0 363112. 2912.66 8 -2 8 -1 225605. 2230.76 5 -2 8 -1 224757. 2380.69 12 2 -8 2 289467. 2781.21 9 2 -8 2 293637. 2822.95 16 2 -8 2 280019. 2682.01 15 -2 8 -2 291209. 2747.26 14 -2 8 -2 302550. 2820.05 13 -2 8 -2 281526. 2718.70 12 2 -8 3 112175. 1868.36 9 2 -8 3 129967. 1952.45 16 2 -8 3 89417.8 1669.48 15 -2 8 -3 127078. 1971.02 14 -2 8 -3 87056.4 1667.04 13 -2 8 -3 127935. 1932.25 12 2 -8 4 36682.3 1194.39 9 2 -8 4 34070.7 1135.47 15 -2 8 -4 35078.2 1177.32 14 -2 8 -4 36980.0 1194.85 13 2 -8 4 36525.9 1194.88 16 -2 8 -4 35517.1 1169.53 12 2 -9 -1 127480. 2152.25 8 -2 9 1 127806. 1978.42 12 -2 9 0 861.353 374.211 5 2 -9 0 1610.70 395.975 9 2 -9 0 1411.15 393.613 8 -2 9 0 1193.07 398.516 12 -2 9 -1 9637.38 611.237 5 2 -9 1 11379.6 663.399 9 2 -9 1 11721.7 682.179 8 -2 9 -1 9701.94 667.648 12 2 -9 2 10421.4 662.828 9 -2 9 -2 10670.5 692.088 12 2 -9 3 165280. 2414.42 9 2 -9 3 170190. 2455.87 16 2 -9 3 168420. 2483.84 15 -2 9 -3 170850. 2485.56 14 -2 9 -3 171238. 2491.16 12 2 -9 4 17377.2 937.038 9 2 -9 4 16235.3 915.039 16 2 -9 4 15550.8 889.824 15 -2 9 -4 16139.2 924.043 14 -2 9 -4 16158.0 912.335 12 -2 10 0 278969. 2776.84 5 2 -10 0 280266. 5408.62 9 2 -10 1 408.033 443.189 9 -2 10 -1 427.391 416.665 12 2 -10 2 267348. 3330.58 9 -2 10 -2 262516. 3185.35 12 2 -10 3 2891.20 744.153 16 -2 10 -3 2056.11 665.527 13 -3 0 8 136.464 630.166 10 3 0 -8 97.1937 472.423 11 -3 0 7 327576. 3741.34 10 3 0 -7 329257. 3372.92 6 -3 0 6 397.891 404.855 10 -3 0 6 61.9122 414.443 7 3 0 -6 527.199 384.918 6 -3 -1 7 3469.81 829.166 10 -3 1 7 319.946 421.546 10 -3 1 7 847.803 430.764 7 3 -1 -7 3501.06 528.013 6 3 -1 -7 193.809 400.099 11 -3 1 6 138598. 1976.34 10 -3 1 6 128011. 1933.39 2 -3 1 6 128379. 1978.29 7 3 -1 -6 112046. 1818.99 3 3 -1 -6 125148. 1931.64 6 3 -1 -6 115338. 1757.72 1 -3 1 5 23655.8 855.511 2 3 -1 -5 24672.3 780.775 1 3 -1 -5 25116.4 824.842 6 -3 1 5 23780.5 799.604 10 -3 2 7 234909. 2866.60 4 -3 2 7 231707. 2780.04 7 3 -2 -7 225205. 2736.14 6 3 -2 -6 125193. 1890.44 1 -3 2 6 129304. 1897.20 4 -3 2 6 112984. 1802.62 7 -3 2 6 114579. 1760.30 2 3 -2 -6 114615. 1802.57 6 3 -2 -6 123248. 1853.69 3 -3 2 5 200248. 2180.65 4 -3 2 5 196187. 2149.36 2 -3 2 5 198206. 2185.07 7 3 -2 -5 208140. 2257.24 1 3 -2 -5 188204. 2093.29 6 3 -2 -5 201942. 2200.42 3 -3 2 4 12733.1 591.547 4 3 -2 -4 14225.6 521.925 8 -3 2 4 16986.7 676.185 2 3 -2 -4 15940.2 623.511 1 -3 2 4 13020.5 615.578 7 3 -2 -4 14341.3 613.029 3 3 -2 -4 14844.5 590.775 6 -3 3 7 9921.92 708.131 4 -3 3 7 9466.07 687.249 7 3 -3 -7 10097.8 726.832 6 3 -3 -7 10283.0 746.323 3 -3 3 7 14516.7 804.751 2 3 -3 -7 13846.1 779.269 1 3 -3 -6 49998.4 1268.95 1 -3 3 6 50686.4 1234.19 4 -3 3 6 49599.5 1193.56 7 -3 3 6 50047.5 1231.57 2 3 -3 -6 52318.9 1276.73 6 3 -3 -6 51021.1 1239.76 3 -3 3 5 299369. 2665.13 4 -3 3 5 316304. 2708.20 2 -3 3 5 333280. 2772.13 7 3 -3 -5 327007. 2767.96 6 3 -3 -5 336405. 2859.11 3 3 -3 -5 294646. 2736.07 1 3 -3 -4 303994. 2306.11 8 -3 3 4 316222. 2581.45 4 -3 3 4 320286. 2613.64 2 -3 3 4 298078. 2382.81 7 3 -3 -4 302319. 2537.30 1 3 -3 -4 298058. 2495.63 6 3 -3 -4 308757. 2580.37 3 -3 3 4 300664. 2510.21 5 -3 3 3 800404. 3951.47 4 3 -4 -7 23540.7 1026.20 1 -3 4 7 21629.4 1026.49 4 -3 4 7 21128.1 986.762 7 3 -4 -7 21004.6 982.943 6 3 -4 -7 21784.0 1034.97 3 -3 4 7 22872.8 1018.93 2 -3 4 6 281050. 2809.39 7 3 -4 -6 287742. 3103.52 1 3 -4 -6 276759. 2856.53 6 -3 4 6 280600. 2896.11 2 3 -4 -5 35621.0 1024.28 1 -3 4 5 40722.5 1077.02 4 -3 4 5 35781.3 942.383 7 -3 4 5 35827.7 978.536 2 3 -4 -5 39457.4 1040.41 6 3 -4 -5 36579.3 1026.66 3 -3 4 4 89794.9 1336.37 5 3 -4 -4 93772.1 1367.22 8 -3 4 4 93115.5 1483.86 4 -3 4 4 85743.1 1368.26 2 -3 4 4 87755.1 1305.46 7 3 -4 -4 87122.2 1359.94 6 3 -4 -4 80907.9 1382.97 1 3 -4 -4 90684.3 1453.75 3 -3 4 3 12182.2 525.277 5 3 -4 -3 13544.5 530.806 8 -3 4 3 11426.0 531.285 4 -3 4 3 11099.5 510.829 2 -3 4 3 11674.3 462.732 7 3 -4 -3 11997.8 530.576 1 3 -4 -3 11722.0 543.451 6 3 -4 -3 11330.6 538.241 3 3 -4 -2 149943. 1453.41 9 -3 4 2 149874. 1767.59 4 3 -4 -2 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30421.3 1182.89 1 -4 4 6 32432.2 1278.42 7 -4 4 6 30816.8 1334.60 2 4 -4 -6 32479.8 1209.87 3 -4 4 5 208479. 2847.72 7 4 -4 -5 212880. 2751.85 3 4 -4 -5 214643. 2788.43 1 4 -5 -6 46881.9 1498.52 1 -4 5 6 49221.2 1510.43 4 -4 5 6 49890.2 1445.32 7 -4 5 6 48698.8 1596.90 2 4 -5 -6 45920.8 1434.00 6 4 -5 -6 44578.3 1400.03 3 -4 5 5 2101.28 523.489 4 -4 5 5 2482.88 520.523 2 -4 5 5 2258.62 455.288 7 4 -5 -5 1846.55 510.960 3 4 -5 -5 1760.19 488.978 1 4 -5 -4 399845. 3499.41 8 -4 5 4 395101. 3782.29 2 4 -5 -4 391910. 3645.38 1 4 -5 -4 404472. 3623.25 3 4 -6 -5 188490. 2721.99 1 -4 6 5 190649. 2780.15 2 4 -6 -5 185692. 2670.78 3 -4 6 4 836.148 409.097 2 4 -6 -4 1556.24 470.808 3 -4 6 4 1249.67 420.401 5 4 -6 -4 1655.00 436.346 8 4 -6 -4 1433.58 432.356 1 -4 6 4 1517.32 481.162 4 4 -6 -3 6424.70 577.021 8 -4 6 3 7241.25 587.450 2 4 -6 -3 5837.04 573.447 3 4 -6 -3 6510.11 604.730 1 -4 6 3 7293.59 610.896 5 -4 7 5 37399.2 1364.03 4 4 -7 -5 38839.4 1378.72 8 4 -7 -5 39212.5 1378.81 1 -4 7 5 37302.5 1301.00 2 -4 7 5 38479.3 1314.73 5 -4 7 4 188968. 2586.06 5 4 -7 -4 188016. 2686.70 1 -4 7 4 183533. 2649.78 4 4 -7 -4 186975. 2632.89 8 4 -7 -4 186841. 2684.29 3 -4 7 3 150090. 2212.02 2 4 -7 -3 148176. 2339.28 3 4 -7 -3 154344. 2349.52 1 -4 7 3 152896. 2291.41 5 4 -7 -2 338288. 3443.85 8 -4 7 2 332823. 3177.74 2 4 -7 -2 327669. 3349.89 1 -4 7 2 339936. 3389.55 5 -4 8 4 42206.4 1382.74 5 -4 8 4 43373.9 1481.25 4 4 -8 -4 35883.3 1305.96 8 4 -8 -4 40469.2 1409.74 3 -4 8 4 36891.2 1287.28 2 4 -8 -4 41202.2 1417.54 1 -4 8 3 3776.08 563.525 5 -4 8 3 3915.84 642.626 4 4 -8 -3 4607.22 603.263 8 4 -8 -3 9994.09 758.869 1 4 -8 -3 3652.35 586.070 3 -4 8 3 10216.4 738.492 2 4 -8 -2 24296.9 1065.12 8 -4 8 2 25939.0 1019.08 2 4 -8 -1 22460.6 1002.50 9 4 -8 -1 24200.0 1087.96 8 -4 8 1 22789.7 996.450 5 4 -9 -3 264062. 3543.07 3 -4 9 3 255397. 3253.84 2 -4 9 2 28672.7 1170.36 5 4 -9 -2 30873.6 1260.13 8 4 -9 -1 187017. 2944.25 8 -4 9 1 182832. 2762.16 5 0 0 0 0.00 0.00 0 TITL MIE_362GPa in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.433494 9.486319 6.583992 90.0000 102.1908 90.0000 ZERR 8.00 0.001126 0.000728 0.000414 0.0000 0.0121 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 93945 _publcif_info_exptl_table_max_cols 5 _publcif_info_exptl_table_use_headnotes n _publcif_funding_html 'National Science Centre, Poland (grant No. 2020/37/B/ST4/00982).' 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 0.22645(14) 0.94979(5) 0.80717(8) 0.0215(5) Uani 1 1 d . . . . . C1 C -0.131(3) 0.8504(9) 0.6952(13) 0.024(3) Uani 1 1 d . U . . . H11 H -0.263232 0.920209 0.684699 0.029 Uiso 1 1 calc R U . . . H12 H -0.136098 0.813069 0.557196 0.029 Uiso 1 1 calc R U . . . C2 C -0.178(3) 0.7332(8) 0.8347(13) 0.026(4) Uani 1 1 d . . . . . H21 H -0.340856 0.692631 0.780432 0.039 Uiso 1 1 calc R U . . . H22 H -0.173882 0.769711 0.971451 0.039 Uiso 1 1 calc R U . . . H23 H -0.051040 0.662171 0.841642 0.039 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 0.0168(14) 0.0235(6) 0.0247(5) -0.00050(17) 0.0059(6) -0.00312(18) C1 0.017(9) 0.026(4) 0.029(5) 0.003(3) 0.004(5) -0.005(4) C2 0.039(15) 0.012(6) 0.027(4) 0.001(3) 0.008(7) -0.002(3) 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 112.1(7) . . ? 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 2.144(13) . ? C1 C2 1.499(10) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 H21 0.9600 . ? C2 H22 0.9600 . ? C2 H23 0.9600 . ? loop_ _publcif_info_cif.paper_type CB loop_ _publcif_info_tables.block_id _publcif_info_tables.reference_item {4808521f-b9c3-46c2-ae10-5df77eb5d1dc} '_publcif_info_datablock.publ_exptl' loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure {3e849503-6b0b-4659-a3ef-4122b6793a75} y y y {1387b9f6-7840-4439-9255-813dac29606d} y y y {ae225036-1b2f-40cc-b028-2266b38d2254} y y y {1ce1679f-83cf-4728-ab0e-ec0ee29f00b2} y y y {061dc53a-92a8-4fb3-aaea-59e02c8bdbbb} y y y {3e43e0a6-6514-4985-8222-2ae67b799b83} y y y {abfb8866-6b9f-41d4-867a-0238d3de1b7d} y y y {4808521f-b9c3-46c2-ae10-5df77eb5d1dc} ? ? ? {b7417c94-6639-4d6a-b765-cb09abdfebf2} n y y {9bafd005-03eb-4254-a91a-95f80d206267} n y y {be0415f6-7ab7-42a7-9df3-75ce0baafac1} n y y {3f1d72a1-e80b-4e5b-bc00-7092cc77d0af} n y y {4bbfc68b-fa78-4484-8506-c05c84cfecdb} n y y {d32ba2c1-d07e-447b-adcb-64a2af41b33a} n y y {f0c66cef-3651-486d-be68-117d84b1d7fd} n y y loop_ _publcif_info_exptl_table_extra_item sin_theta_over_lambda_max loop_ _publcif_info_exptl_table_header_item Datablock_name _cod_database_fobs_code 2109090