#------------------------------------------------------------------------------ #$Date: 2022-11-10 02:38:44 +0000 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/90/2109081.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_2109081 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 Br' _chemical_formula_sum 'C2 H5 Br' _chemical_formula_weight 108.96 _chemical_name_systematic bromoethane _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 100.664(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.2524(6) _cell_length_b 9.4479(12) _cell_length_c 6.5350(6) _cell_measurement_reflns_used 965 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 26.57 _cell_measurement_theta_min 4.49 _cell_volume 318.69(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 2130000 _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.457 _diffrn_measured_fraction_theta_max 0.394 _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 0.0174 _diffrn_reflns_av_unetI/netI 0.0093 _diffrn_reflns_Laue_measured_fraction_full 0.457 _diffrn_reflns_Laue_measured_fraction_max 0.394 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1588 _diffrn_reflns_point_group_measured_fraction_full 0.457 _diffrn_reflns_point_group_measured_fraction_max 0.394 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.147 _diffrn_reflns_theta_min 4.500 _exptl_absorpt_coefficient_mu 12.584 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.360 _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 2.271 _exptl_crystal_description disc _exptl_crystal_F_000 208 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.286 _refine_diff_density_min -0.266 _refine_diff_density_rms 0.093 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 29 _refine_ls_number_reflns 277 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.150 _refine_ls_R_factor_all 0.0194 _refine_ls_R_factor_gt 0.0189 _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^)+(0.0381P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0518 _refine_ls_wR_factor_ref 0.0521 _reflns_Friedel_coverage 0.000 _reflns_number_gt 266 _reflns_number_total 277 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5073sup1.cif _cod_data_source_block MBE_2.13GPa _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2109081 _publcif_datablock.id {4bbfc68b-fa78-4484-8506-c05c84cfecdb} _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 0.090 _shelx_estimated_absorpt_t_max 0.519 _exptl_absorpt_special_details ; Data were collected at room temperature (295(2) K) and pressure of 2.13(2) GPa (2130000 kPa). ; _shelx_res_file ; TITL MBE_213GPa in P2(1)/n mbe_213gpa.res created by SHELXL-2018/3 at 17:51:59 on 11-Oct-2021 REM P2(1)/n (#14 in standard setting) REM Unit cell after CrysAlisPro: MBE_3be_213GPa_22Sep21.ins/cif CELL 0.71073 5.252422 9.447936 6.535012 90.0000 100.6641 90.0000 ZERR 4.00 0.000559 0.001188 0.000557 0.0000 0.0104 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H Br UNIT 8.00 20.00 4.00 L.S. 50 BOND $H FMAP 2 PLAN 100 OMIT 0 55 ACTA SIZE 0.37 0.37 0.06 HTAB WGHT 0.038100 FVAR 11.24272 BR1 3 0.228310 0.945784 0.811194 11.00000 0.02799 0.03684 = 0.03661 -0.00155 0.00716 -0.00532 C1 1 -0.108472 0.859994 0.700825 11.00000 0.02225 0.03788 = 0.03322 0.00266 0.00123 -0.00175 AFIX 23 H11 2 -0.242908 0.931163 0.693862 11.00000 -1.20000 H12 2 -0.109328 0.826128 0.560575 11.00000 -1.20000 AFIX 0 C2 1 -0.165618 0.741073 0.831699 11.00000 0.02314 0.03867 = 0.03876 -0.00255 -0.00051 -0.00011 AFIX 137 H21 2 -0.326991 0.698141 0.769212 11.00000 -1.50000 H22 2 -0.177623 0.775586 0.967755 11.00000 -1.50000 H23 2 -0.029406 0.672151 0.843243 11.00000 -1.50000 AFIX 0 HKLF 4 REM MBE_213GPa in P2(1)/n REM wR2 = 0.0521, GooF = S = 1.150, Restrained GooF = 1.150 for all data REM R1 = 0.0189 for 266 Fo > 4sig(Fo) and 0.0194 for all 277 data REM 29 parameters refined using 0 restraints END WGHT 0.0381 0.0000 REM Instructions for potential hydrogen bonds HTAB C1 Br1_$6 HTAB C2 Br1_$9 HTAB C2 Br1_$13 REM Highest difference peak 0.286, deepest hole -0.266, 1-sigma level 0.093 Q1 1 0.3281 0.8138 0.8336 11.00000 0.05 0.29 Q2 1 -0.0459 0.7614 0.4366 11.00000 0.05 0.26 Q3 1 -0.0851 0.7389 0.4084 11.00000 0.05 0.26 Q4 1 -0.2531 0.9942 0.6856 11.00000 0.05 0.24 Q5 1 0.0514 0.7670 0.7048 11.00000 0.05 0.23 Q6 1 0.1254 0.8105 0.7871 11.00000 0.05 0.23 Q7 1 -0.4613 0.5584 0.6607 11.00000 0.05 0.23 Q8 1 -0.3833 0.9479 0.5963 11.00000 0.05 0.21 Q9 1 -0.1282 0.9574 0.9513 11.00000 0.05 0.20 Q10 1 -0.0897 0.9485 0.7730 11.00000 0.05 0.19 Q11 1 -0.4741 0.6574 0.8212 11.00000 0.05 0.19 Q12 1 -0.2251 0.9980 0.8227 11.00000 0.05 0.19 Q13 1 -0.2961 0.6929 1.0190 11.00000 0.05 0.18 Q14 1 -0.5000 1.0000 0.5000 10.50000 0.05 0.16 Q15 1 0.0544 0.9952 0.9626 11.00000 0.05 0.15 Q16 1 0.0528 0.6239 0.7959 11.00000 0.05 0.15 Q17 1 -0.1329 0.6659 0.7391 11.00000 0.05 0.13 Q18 1 -0.1566 0.7310 1.1614 11.00000 0.05 0.11 Q19 1 -0.3331 0.6654 0.6033 11.00000 0.05 0.11 Q20 1 -0.0442 0.5385 0.6829 11.00000 0.05 0.11 ... ; _shelx_res_checksum 77323 _shelx_hkl_file ; 0 -1 -2 136805. 1447.96 3 0 1 2 136792. 1595.75 5 0 -1 -2 141591. 1467.89 9 0 -1 -2 138278. 1527.96 8 0 1 2 141000. 1490.96 4 0 -1 -2 140056. 1436.51 1 0 1 2 141362. 1504.80 2 0 -1 -3 588643. 3839.74 3 0 1 3 590787. 4139.36 5 0 -1 -3 589669. 3736.17 9 0 -1 -3 578818. 2897.95 15 0 1 3 587260. 3934.41 4 0 -1 -3 591719. 3957.21 8 0 2 1 817076. 3536.95 12 0 -2 -2 327173. 2077.44 15 0 2 2 328614. 2239.28 4 0 -2 -2 326462. 2057.57 16 0 -2 -2 321808. 2457.53 9 0 -2 -2 321249. 2502.40 8 0 2 2 330624. 2213.71 2 0 2 2 328091. 2558.92 5 0 -2 -2 319195. 2162.88 3 0 -2 -2 331300. 2163.57 1 0 2 2 333740. 2082.73 14 0 -2 -3 84753.6 1163.42 15 0 -2 -3 76771.8 1424.47 8 0 -2 -3 81178.4 1336.51 1 0 -2 -3 82919.3 936.889 6 0 2 3 81488.9 1391.57 4 0 -2 -3 81491.1 1437.69 9 0 -2 -3 83092.3 1156.58 16 0 2 3 72608.4 1463.35 5 0 2 3 79736.9 1161.64 14 0 2 3 81830.9 1428.02 2 0 -2 -3 76806.0 1303.24 3 0 -2 -4 1479.73 266.597 9 0 -2 -4 2288.43 340.902 8 0 2 4 2236.85 322.403 4 0 -2 -4 2047.41 292.268 3 0 2 4 1962.10 328.162 5 0 3 1 103126. 1611.94 12 0 -3 -1 99745.7 1737.60 8 0 -3 -2 200875. 1830.09 16 0 -3 -2 183668. 1876.05 15 0 3 2 198728. 2204.56 5 0 3 2 209641. 1840.60 2 0 -3 -2 203431. 1768.97 1 0 -3 -2 203894. 2121.95 8 0 3 2 195820. 2238.61 12 0 -3 -2 199423. 1770.39 3 0 3 2 193066. 1888.77 4 0 -3 -2 192886. 2112.62 9 0 3 2 195549. 1983.59 13 0 -3 -3 255320. 2195.90 16 0 3 3 257541. 2372.12 13 0 3 3 254596. 2843.78 5 0 3 3 244956. 2444.51 4 0 3 3 245268. 2415.46 2 0 -3 -3 264176. 2765.09 9 0 -3 -3 266953. 2428.86 1 0 3 3 251679. 2844.39 12 0 3 3 249159. 2263.08 14 0 -3 -3 250636. 2726.79 8 0 -3 -3 255589. 2260.96 15 0 -3 -3 260980. 2419.43 3 0 -3 -4 257599. 3051.08 9 0 -3 -4 249600. 2799.94 3 0 3 4 254436. 3254.83 5 0 -3 -4 256844. 3131.90 8 0 -3 -4 256140. 2846.55 1 0 3 4 251183. 2985.40 2 0 3 4 261362. 2951.17 4 0 -3 -5 104082. 2058.47 3 0 -3 -5 107234. 2220.26 9 0 3 5 104048. 2387.71 5 0 -3 -5 104761. 2298.65 8 0 4 2 11318.7 603.582 12 0 -4 -2 11128.3 516.893 16 0 4 2 12718.6 479.573 2 0 4 2 11270.7 562.570 13 0 -4 -2 10992.7 574.980 9 0 -4 -2 12068.5 577.871 8 0 -4 -2 12826.7 500.807 1 0 -4 -2 12084.0 619.455 15 0 4 2 11801.3 625.477 5 0 -4 -3 99967.4 1554.07 16 0 4 3 102908. 1924.84 5 0 4 3 97696.3 1519.24 2 0 -4 -3 100812. 1556.45 3 0 -4 -3 98576.8 1818.65 8 0 4 3 99881.9 1674.75 4 0 4 3 99794.4 1949.47 12 0 -4 -3 102431. 1854.83 9 0 -4 -3 100217. 1509.71 1 0 -4 -3 101388. 1630.14 15 0 -4 -4 809.129 269.020 9 0 -4 -4 987.421 298.751 8 0 4 4 275.731 243.769 12 0 4 4 495.879 255.015 5 0 4 5 32223.0 1375.50 5 0 -4 -5 32423.0 1314.90 8 0 -4 -5 31607.1 1243.69 9 0 4 5 30272.8 1309.65 12 0 -4 -6 5373.57 648.155 9 0 -4 -6 4772.31 623.748 8 0 4 6 4251.70 647.687 5 0 4 6 4947.19 671.305 12 0 -5 -2 419741. 4976.88 8 0 5 2 426034. 4630.94 12 0 -5 -3 9570.92 550.389 16 0 5 3 9135.85 660.110 5 0 5 3 8940.95 594.729 13 0 -5 -3 8969.51 628.947 9 0 -5 -3 8354.94 602.388 15 0 -5 -3 9173.39 607.382 8 0 5 3 8757.74 671.843 12 0 -5 -4 391650. 4186.83 8 0 -5 -4 388403. 4195.73 9 0 5 4 404093. 4501.69 5 0 5 4 400881. 4547.08 12 0 -5 -5 2154.74 442.380 8 0 5 5 1192.04 400.387 12 0 5 5 2000.80 447.012 5 0 -5 -5 2020.92 455.464 9 0 -5 -6 77944.0 2217.59 9 0 5 6 79715.7 2480.76 5 0 5 6 79397.7 2436.10 12 0 -5 -6 77341.2 2316.55 8 0 -6 -3 38566.4 1502.13 8 0 -6 -3 38431.1 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293.205 501.999 7 4 0 -7 59.8319 508.596 6 4 0 -7 518.714 530.716 1 4 0 -6 97166.3 2709.99 1 -4 0 6 98902.5 2812.03 4 -4 0 6 100661. 2769.71 7 -4 0 6 98193.6 2780.60 2 4 0 -6 101583. 2694.82 6 4 0 -6 94647.6 2657.95 3 4 0 -5-34.3076 350.763 3 -4 0 5 65.2705 366.706 4 -4 0 5 159.899 364.544 7 4 0 -5 140.036 340.088 1 4 0 -5 35.0036 359.897 6 -4 0 5-13.3666 318.753 2 -4 0 4 55642.3 1930.54 4 -4 0 4 51396.3 1705.24 2 -4 0 4 52564.2 1770.58 7 4 0 -4 51761.5 1736.81 1 4 0 -4 54777.8 1789.32 3 4 0 -4 53465.1 1754.99 6 4 0 -3 51.1645 254.182 1 -4 0 3-30.8187 334.155 7 4 0 -3-9.54311 308.812 6 -4 0 3-103.396 270.795 2 -4 0 3-517.327 334.775 10 4 -1 -7 1437.37 596.025 1 -4 1 7 1322.50 647.459 2 4 -1 -6 6683.23 803.522 3 -4 -1 6 6086.32 751.640 2 4 1 -6 7042.43 818.250 3 -4 1 6 6447.72 794.715 7 -4 1 6 6378.32 804.546 2 -4 1 6 6457.44 818.935 4 -4 -1 6 6402.26 827.328 4 -4 -1 6 6537.42 809.528 7 4 1 -6 6279.60 784.750 1 4 -1 -6 5599.01 684.533 6 4 1 -6 6992.98 805.103 6 4 -1 -6 6177.62 773.461 1 4 1 -5 77289.8 2213.89 1 -4 1 5 77809.1 2470.03 4 -4 -1 5 79285.6 2278.64 4 -4 1 5 81055.6 2420.13 2 -4 1 5 80611.1 2390.01 7 -4 -1 5 78377.1 2280.72 7 -4 -1 5 83228.9 2276.51 2 4 -1 -5 82234.0 2390.19 1 4 -1 -5 79944.4 2224.22 6 4 -1 -5 87248.3 2428.30 3 4 1 -5 80247.0 2286.39 6 4 1 -5 84008.1 2306.42 3 -4 -1 4 35406.9 1428.95 4 -4 1 4 35069.1 1703.80 2 4 -1 -4 36444.0 1551.43 1 -4 1 4 33650.9 1693.76 7 -4 -1 4 37097.6 1379.56 2 -4 -1 4 30440.4 1322.82 7 4 -1 -4 33905.4 1517.52 3 4 -1 -4 31132.1 1357.87 6 4 1 -4 36820.8 1487.25 6 4 1 -4 37034.1 1421.01 3 4 1 -4 34128.6 1357.39 1 -4 -1 3 356108. 4858.55 4 -4 -1 3 369033. 3994.80 2 4 1 -3 356236. 4016.14 1 -4 -1 3 358990. 4339.51 7 4 1 -3 370007. 4293.20 3 4 1 -3 378501. 4440.47 6 4 1 -3 377354. 4080.38 11 -4 -1 3 349463. 4056.47 10 -4 -1 2 38279.2 1311.69 2 4 1 -2 38889.6 1231.67 1 -4 -1 2 39071.4 1519.39 7 4 1 -2 36533.1 1348.63 6 -4 -1 2 40942.4 1505.40 10 -4 2 6 74823.9 2732.50 4 -4 -2 6 77230.6 2550.72 4 -4 2 6 88955.1 2936.59 2 -4 -2 6 81158.4 2705.06 7 4 -2 -6 78944.7 2529.42 3 4 2 -6 80229.6 2543.89 6 -4 -2 6 76970.4 2471.09 2 4 2 -6 80963.6 2472.95 3 4 -2 -6 76949.1 2495.30 1 4 2 -6 77112.2 2419.37 1 -4 -2 5 39747.2 1664.20 4 -4 2 5 32842.1 1961.05 7 4 -2 -5 34022.0 1659.58 1 4 2 -5 40366.5 1616.40 1 -4 -2 5 39893.4 1691.40 7 4 -2 -5 36491.8 1703.37 3 -4 -2 5 37796.8 1591.04 2 4 2 -5 40152.2 1676.76 6 4 2 -5 41419.3 1648.05 3 -4 -2 4 53789.7 1725.97 4 -4 -2 4 60121.3 1875.77 7 -4 -2 4 57540.0 1726.15 2 4 2 -4 58259.4 1859.68 6 4 2 -4 64176.8 1868.92 3 4 2 -4 59698.9 1719.16 11 -4 -2 4 56282.0 1704.20 10 4 2 -4 60392.5 1780.74 1 -4 -2 3 2253.27 430.774 4 -4 -2 3 3177.93 512.462 7 4 2 -3 1965.48 341.172 1 4 2 -3 3057.61 556.714 6 4 2 -3 3401.33 508.121 11 -4 -2 3 3165.42 463.992 10 -4 -2 2 8961.97 679.187 7 4 2 -2 8857.12 694.640 6 4 2 -2 9225.09 697.099 11 -4 -2 2 8258.84 654.002 10 -4 -2 1 44938.1 1515.40 10 -4 -3 5 9437.51 892.903 4 -4 -3 5 10052.9 937.016 7 4 3 -5 9530.20 911.823 6 4 3 -5 9184.23 864.701 3 -4 -3 4 153374. 2945.82 4 -4 -3 4 150608. 3062.64 7 4 3 -4 158724. 2889.05 1 4 3 -4 156820. 3158.96 6 4 3 -4 152797. 2886.53 11 -4 -3 4 157510. 3081.83 10 -4 -3 3 57535.1 1748.43 7 4 3 -3 59812.1 1833.77 6 4 3 -3 57189.1 1695.98 11 -4 -3 3 55730.6 1709.81 10 -4 -3 2 304411. 3779.65 7 4 3 -2 307738. 3854.69 6 -4 -3 1 54362.3 1462.61 15 -4 -3 1 50679.8 1486.29 7 4 3 -1 54794.9 1611.77 6 -4 -3 1 52674.5 1630.58 10 -4 -4 4 1474.24 454.765 7 4 4 -4 999.650 375.773 11 4 4 -4 698.776 388.266 6 -4 -4 4 870.243 328.173 10 -4 -4 3 2990.46 533.835 7 4 4 -3 2610.73 482.307 11 -4 -4 3 2399.62 459.048 10 -4 -4 2 1793.20 378.960 7 4 4 -2 1394.04 360.273 6 4 4 -2 2109.40 442.304 11 -4 -4 2 1792.47 401.594 10 -4 -4 1 123065. 2167.21 16 -4 -4 1 121061. 2307.90 15 -4 -4 1 122781. 2331.79 7 4 4 -1 123812. 2295.78 14 4 4 -1 121960. 2371.35 13 4 4 -1 118416. 2334.91 6 4 4 -1 121119. 2542.32 11 -4 -4 1 119736. 2535.38 10 -4 -4 0 10834.6 716.079 16 -4 -4 0 8529.44 675.808 15 4 4 0 10111.3 748.901 14 4 4 0 9648.69 754.834 11 -4 -4 0 8697.85 730.876 10 -4 -5 3 5302.18 644.103 7 4 5 -3 5548.02 691.321 11 4 5 -3 4601.06 667.999 6 -4 -5 3 5369.46 647.257 10 -4 -5 2 161653. 2994.94 7 4 5 -2 166483. 3059.44 6 4 5 -2 167287. 3184.59 11 -4 -5 2 158548. 3105.12 10 -4 -5 1 1232.21 322.476 16 -4 -5 1 1883.96 430.734 15 4 5 -1 700.384 305.661 14 4 5 -1 507.344 358.077 13 4 5 -1 1031.18 388.034 11 -4 -5 1 1661.03 444.329 10 -4 -5 0 40514.9 1373.38 16 -4 -5 0 41697.5 1517.73 15 4 5 0 42075.9 1492.52 14 4 5 0 37499.8 1483.73 13 4 5 0 38163.8 1491.21 11 -4 -5 0 40704.3 1543.90 10 -4 -5 -1 1020.59 325.455 16 -4 -5 -1 1496.61 411.803 15 4 5 1 1011.54 415.559 14 4 5 1 1202.45 400.320 11 -4 -5 -1 1017.31 363.357 10 4 6 -2 11548.1 833.241 6 4 6 -2 12185.2 933.881 11 -4 -6 2 11926.9 948.370 10 -4 -6 1 68652.6 1846.71 16 -4 -6 1 65428.7 1953.34 15 4 6 -1 68107.1 1945.15 14 4 6 -1 71339.0 2198.73 13 4 6 -1 68406.9 2130.84 11 -4 -6 0 36704.5 1365.02 16 -4 -6 0 35759.4 1464.96 15 4 6 0 37758.5 1523.71 14 4 6 0 38558.8 1616.56 13 4 6 0 35936.2 1510.62 11 -4 -6 0 33023.2 1448.63 10 -4 -6 -1 160054. 3202.94 15 4 6 1 168353. 3262.59 14 4 6 1 164992. 3374.21 13 4 6 1 161130. 3180.51 11 -4 -6 -1 156681. 3137.87 10 -4 -6 -2 20251.6 1145.76 16 -4 -6 -2 19175.9 1243.15 15 4 6 2 21017.4 1273.47 14 4 6 2 17285.9 1201.96 13 -4 -7 1 40323.8 1534.20 16 -4 -7 1 42312.5 1805.91 15 4 7 -1 38894.5 1569.20 14 4 7 -1 41887.2 1820.03 13 4 7 -1 35363.7 1594.42 11 -4 -7 1 40957.7 1759.96 10 -4 -7 0 38337.1 1525.04 16 -4 -7 0 38130.7 1625.37 15 4 7 0 33841.3 1523.48 14 4 7 0 41166.7 1819.51 13 4 7 0 37578.6 1651.89 11 -4 -7 0 36677.0 1649.76 10 -4 -7 -1 507.218 384.290 16 -4 -7 -1 67.7234 358.885 15 4 7 1-28.0328 419.714 14 4 7 1-109.471 479.480 13 4 7 1-5.69500 428.866 11 -4 -7 -1 378.926 351.084 10 -4 -7 -2 161.509 311.374 16 -4 -7 -2 55.9169 360.358 15 4 7 2 54.1559 418.763 14 4 7 2 829.345 475.931 13 -4 -8 0 87209.7 2454.73 16 -4 -8 0 85701.5 2745.72 15 4 8 0 78932.5 2310.11 14 4 8 0 90967.5 2861.69 13 4 8 0 86090.9 2632.10 11 -4 -8 0 76989.9 2479.97 10 -4 -8 -1 5754.97 731.178 16 -4 -8 -1 6674.30 799.763 15 4 8 1 5446.24 738.999 14 4 8 1 5877.84 838.107 13 5 0 -6-46.0525 442.245 1 -5 0 6-177.685 561.629 4 -5 0 6-697.948 563.888 7 5 0 -6-26.6615 473.608 6 -5 0 6-118.423 482.032 2 5 0 -6-531.533 511.043 3 -5 0 5 124483. 3771.09 7 5 0 -5 121823. 3075.65 6 5 0 -5 120084. 3052.97 1 5 1 -6 1489.90 603.065 3 -5 -1 6 1478.73 591.588 4 -5 -1 6 1763.01 664.510 7 5 1 -6 1953.16 621.801 1 -5 -1 6 1920.95 577.288 2 -5 -1 5 4488.11 803.817 4 -5 -1 5 3848.32 657.723 7 5 1 -5 3094.98 614.907 6 -5 -1 5 3707.54 606.247 2 5 1 -5 3633.32 619.488 1 5 1 -5 3914.78 676.918 3 -5 -1 4 86917.7 2782.52 7 5 1 -4 83461.8 2277.98 1 -5 -2 6 38905.5 1988.05 4 5 2 -6 38466.6 1865.03 1 -5 -2 5 43664.7 1960.11 4 5 2 -5 43341.8 1794.86 1 -5 -2 5 39706.0 1832.74 7 5 2 -5 40847.9 1794.61 6 -5 -2 4 28419.5 1475.19 7 5 2 -4 28005.6 1456.22 6 5 2 -4 29764.0 1403.80 11 -5 -2 4 29963.5 1511.83 10 -5 -2 3 6984.94 756.192 7 5 2 -3 7103.53 767.558 6 -5 -2 3 6653.56 776.543 10 -5 -3 5 18815.9 1308.32 7 5 3 -5 20116.3 1336.30 6 -5 -3 4 25547.0 1408.34 7 5 3 -4 26361.4 1441.20 6 5 3 -4 26843.8 1371.17 11 -5 -3 4 27670.1 1434.05 10 -5 -3 3 96277.2 2544.00 7 5 3 -3 101656. 2645.64 6 5 3 -3 96273.9 2497.79 11 -5 -3 3 97927.9 2629.52 10 -5 -3 2 73279.6 2183.86 7 -5 -3 2 74966.4 2316.47 10 -5 -4 5 3696.05 696.311 7 5 4 -5 3394.95 757.536 6 -5 -4 4 40577.4 1801.49 7 5 4 -4 43725.0 1888.04 6 5 4 -4 41461.2 1727.51 11 -5 -4 4 40651.4 1812.25 10 -5 -4 3 2414.67 481.423 7 5 4 -3 2301.31 514.237 6 5 4 -3 2082.77 497.540 11 -5 -4 3 1575.18 440.359 10 -5 -4 2 4318.69 594.599 7 5 4 -2 4107.78 589.655 6 5 4 -2 4673.97 619.720 11 -5 -4 2 3704.67 611.861 10 -5 -4 1 647.759 298.754 15 5 4 -1 1615.80 494.101 11 -5 -4 1 774.901 371.675 10 -5 -5 4 2535.99 598.885 7 5 5 -4 2239.96 613.404 6 5 5 -4 1934.69 576.065 11 -5 -5 4 2231.62 534.116 10 -5 -5 3 154558. 3406.33 7 5 5 -3 158053. 3489.79 11 -5 -5 3 147457. 3417.17 10 5 5 -2 2212.79 556.640 11 -5 -5 2 1616.72 442.659 10 -5 -5 1 170484. 3297.50 15 5 5 -1 173112. 3569.90 11 -5 -6 3 284.064 373.418 7 5 6 -3 41.3386 355.170 6 5 6 -3 19.2161 506.590 11 -5 -6 3 93.2437 430.759 10 5 6 -2 568.746 427.911 11 -5 -6 2 824.753 459.520 10 -5 -6 1 14531.5 1043.28 15 5 6 -1 15679.0 1096.94 14 5 6 -1 16123.0 1203.00 11 -5 -6 1 13350.9 1044.72 10 -5 -6 0 40313.6 1679.54 16 -5 -6 0 36476.0 1653.55 15 5 6 0 39518.6 1819.39 13 5 6 0 38034.8 1760.05 11 -5 -6 0 35086.1 1725.31 10 -5 -7 2 48557.6 2144.25 10 -5 -7 1 29897.4 1599.35 15 5 7 -1 32909.9 1634.85 14 5 7 -1 30392.3 1666.74 11 -5 -7 1 30570.1 1698.08 10 -5 -7 0 18891.2 1200.12 16 -5 -7 0 16944.8 1253.72 15 5 7 0 18001.2 1278.47 14 5 7 0 18344.4 1424.39 13 5 7 0 18101.3 1350.33 11 -5 -7 0 17994.6 1292.69 10 -6 -5 3 1955.97 642.355 7 0 0 0 0.00 0.00 0 TITL MBE_213GPa in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.252422 9.447936 6.535012 90.0000 100.6641 90.0000 ZERR 8.00 0.000559 0.001188 0.000557 0.0000 0.0104 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H Br UNIT 16.00 40.00 8.00 TREF HKLF 4 END ; _shelx_hkl_checksum 67166 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 Br1 Br 0.22831(7) 0.94578(4) 0.81119(5) 0.0337(2) Uani 1 1 d . . . . . C1 C -0.1085(7) 0.8600(4) 0.7008(5) 0.0316(8) Uani 1 1 d . . . . . H11 H -0.242908 0.931163 0.693862 0.038 Uiso 1 1 calc R U . . . H12 H -0.109328 0.826128 0.560575 0.038 Uiso 1 1 calc R U . . . C2 C -0.1656(7) 0.7411(4) 0.8317(5) 0.0343(9) Uani 1 1 d . . . . . H21 H -0.326991 0.698141 0.769212 0.051 Uiso 1 1 calc R U . . . H22 H -0.177623 0.775586 0.967755 0.051 Uiso 1 1 calc R U . . . H23 H -0.029406 0.672151 0.843243 0.051 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 Br1 0.0280(5) 0.0368(7) 0.0366(4) -0.00155(11) 0.0072(4) -0.00532(11) C1 0.022(3) 0.038(4) 0.033(3) 0.0027(13) 0.001(2) -0.0018(13) C2 0.023(3) 0.039(4) 0.039(3) -0.0026(15) -0.001(2) -0.0001(14) 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' Br Br -0.2901 2.4595 '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 Br1 111.6(2) . . ? C2 C1 H11 109.3 . . ? Br1 C1 H11 109.3 . . ? C2 C1 H12 109.3 . . ? Br1 C1 H12 109.3 . . ? H11 C1 H12 108.0 . . ? 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 Br1 C1 1.958(4) . ? C1 C2 1.476(5) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 H21 0.9600 . ? C2 H22 0.9600 . ? C2 H23 0.9600 . ? _cod_database_fobs_code 2109081