#------------------------------------------------------------------------------ #$Date: 2022-11-10 02:38:44 +0000 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/90/2109083.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_2109083 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 101.08(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.107(3) _cell_length_b 9.206(7) _cell_length_c 6.285(3) _cell_measurement_reflns_used 497 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 25.42 _cell_measurement_theta_min 4.59 _cell_volume 290.0(3) _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 3870000 _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.453 _diffrn_measured_fraction_theta_max 0.420 _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 0.0438 _diffrn_reflns_av_unetI/netI 0.0254 _diffrn_reflns_Laue_measured_fraction_full 0.453 _diffrn_reflns_Laue_measured_fraction_max 0.420 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1363 _diffrn_reflns_point_group_measured_fraction_full 0.453 _diffrn_reflns_point_group_measured_fraction_max 0.420 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.537 _diffrn_reflns_theta_min 4.631 _exptl_absorpt_coefficient_mu 13.831 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.752 _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 2.496 _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 0.04 _refine_diff_density_max 0.846 _refine_diff_density_min -0.534 _refine_diff_density_rms 0.163 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.226 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 29 _refine_ls_number_reflns 252 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.226 _refine_ls_R_factor_all 0.0747 _refine_ls_R_factor_gt 0.0584 _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^)+(0.0305P)^2^+6.6829P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1290 _refine_ls_wR_factor_ref 0.1346 _reflns_Friedel_coverage 0.000 _reflns_number_gt 200 _reflns_number_total 252 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5073sup1.cif _cod_data_source_block MBE_3.87GPa _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2109083 _publcif_datablock.id {f0c66cef-3651-486d-be68-117d84b1d7fd} _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 0.080 _shelx_estimated_absorpt_t_max 0.608 _exptl_absorpt_special_details ; Data were collected at room temperature (295(2) K) and pressure of 3.87(2) GPa (3870000 kPa). ; _shelx_res_file ; TITL MBE_387GPa in P2(1)/n mbe_387gpa.res created by SHELXL-2018/3 at 17:56:02 on 11-Oct-2021 REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.106565 9.205876 6.284939 90.0000 101.0759 90.0000 ZERR 4.00 0.002781 0.007356 0.003042 0.0000 0.0564 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 0.04 HTAB WGHT 0.030500 6.682899 FVAR 10.74680 BR1 3 0.230062 0.946546 0.814979 11.00000 0.03697 0.05547 = 0.04071 -0.00042 0.01111 -0.00366 C1 1 -0.110216 0.865890 0.690044 11.00000 0.02803 0.06171 = 0.02804 -0.01206 -0.00398 0.00491 AFIX 23 H11 2 -0.246522 0.940412 0.678356 11.00000 -1.20000 H12 2 -0.106762 0.829836 0.545588 11.00000 -1.20000 AFIX 0 C2 1 -0.177165 0.739061 0.835754 11.00000 0.03263 0.02143 = 0.05677 0.01012 0.00943 -0.00947 AFIX 137 H21 2 -0.366635 0.723815 0.808987 11.00000 -1.50000 H22 2 -0.115969 0.763481 0.985559 11.00000 -1.50000 H23 2 -0.090044 0.651925 0.802285 11.00000 -1.50000 AFIX 0 HKLF 4 REM MBE_387GPa in P2(1)/n REM wR2 = 0.1346, GooF = S = 1.226, Restrained GooF = 1.226 for all data REM R1 = 0.0584 for 200 Fo > 4sig(Fo) and 0.0747 for all 252 data REM 29 parameters refined using 0 restraints END WGHT 0.0305 6.6830 REM Instructions for potential hydrogen bonds HTAB C1 Br1_$4 HTAB C1 Br1_$6 HTAB C2 Br1_$3 HTAB C2 Br1_$9 HTAB C2 Br1_$11 HTAB C2 Br1_$13 REM Highest difference peak 0.846, deepest hole -0.534, 1-sigma level 0.163 Q1 1 0.3316 0.9467 0.6056 11.00000 0.05 0.85 Q2 1 -0.2301 0.8385 1.1763 11.00000 0.05 0.56 Q3 1 0.3770 0.8546 0.8828 11.00000 0.05 0.52 Q4 1 0.2967 1.0752 0.7057 11.00000 0.05 0.49 Q5 1 -0.0524 1.0159 0.8421 11.00000 0.05 0.46 Q6 1 0.0329 0.6569 0.6988 11.00000 0.05 0.46 Q7 1 0.0972 1.0805 0.7555 11.00000 0.05 0.46 Q8 1 -0.4508 0.7636 0.9560 11.00000 0.05 0.45 Q9 1 -0.1384 0.8339 0.3854 11.00000 0.05 0.41 Q10 1 0.2573 0.7753 0.8080 11.00000 0.05 0.40 Q11 1 -0.3130 0.7772 0.5906 11.00000 0.05 0.37 Q12 1 -0.1220 0.9591 0.7338 11.00000 0.05 0.35 Q13 1 0.0895 0.7844 1.0609 11.00000 0.05 0.33 Q14 1 -0.1601 0.9235 0.5205 11.00000 0.05 0.33 Q15 1 0.5033 0.9985 0.7991 11.00000 0.05 0.33 Q16 1 -0.0303 0.6212 0.8726 11.00000 0.05 0.32 Q17 1 -0.1063 0.5603 0.6109 11.00000 0.05 0.32 Q18 1 0.1221 0.9480 0.6760 11.00000 0.05 0.31 Q19 1 0.4495 0.9669 0.8030 11.00000 0.05 0.31 Q20 1 -0.2083 0.8941 0.6742 11.00000 0.05 0.31 ... ; _shelx_res_checksum 30071 _shelx_hkl_file ; 0 1 2 116972. 1688.21 2 0 -1 -2 120108. 1695.32 9 0 -1 -2 126016. 1767.30 3 0 -1 -2 114522. 1701.39 8 0 -1 -2 121662. 1663.24 1 0 1 2 118192. 1703.14 4 0 1 2 124465. 1899.19 5 0 -1 -3 527025. 4708.70 3 0 -1 -3 522279. 3920.59 15 0 -1 -3 534712. 4475.46 9 0 1 3 514185. 4578.29 4 0 -1 -3 532878. 4380.72 1 0 1 3 508881. 4765.01 5 0 1 3 524318. 4681.17 2 0 2 1 714521. 4353.88 12 0 -2 -1 702719. 3843.52 8 0 2 1 714648. 4334.86 13 0 -2 -1 702815. 3891.17 9 0 2 1 692316. 4052.04 5 0 -2 -2 243965. 2615.95 9 0 2 2 245112. 2746.62 5 0 2 2 233177. 2329.77 2 0 -2 -2 242357. 2447.07 15 0 2 2 235276. 2489.87 4 0 -2 -2 245565. 2370.86 3 0 -2 -2 241411. 2236.43 16 0 -2 -2 238855. 2272.88 1 0 -2 -2 235971. 2577.38 8 0 -2 -3 31446.8 1553.01 3 0 2 3 37069.2 1628.19 4 0 -2 -3 34736.4 1626.30 9 0 -2 -3 34641.4 1689.30 8 0 2 3 32675.7 1495.30 2 0 2 3 35255.9 1734.63 5 0 -2 -3 33510.9 1234.52 16 0 2 3 34314.8 1423.40 14 0 -2 -3 31046.0 1327.78 15 0 -2 -4-466.127 1576.69 8 0 2 4 1487.05 1165.98 2 0 -2 -4 274.014 1424.16 9 0 -2 -4 2494.66 1360.11 3 0 -2 -4 603.064 1189.40 1 0 2 4 4128.66 1469.86 4 0 2 4 1650.77 1557.96 5 0 3 2 129437. 1964.25 2 0 -3 -2 157903. 2505.30 9 0 3 2 125903. 2390.07 4 0 -3 -2 164770. 2360.57 16 0 -3 -2 166259. 2532.57 8 0 3 2 160819. 3113.39 12 0 -3 -2 150943. 2400.16 15 0 3 2 184283. 3094.27 5 0 -3 -2 158879. 2147.64 1 0 3 2 150164. 2730.80 13 0 -3 -3 211625. 3182.43 8 0 3 3 214492. 3677.43 12 0 3 3 203460. 2895.40 2 0 -3 -3 196744. 2923.77 15 0 3 3 208871. 2901.40 14 0 -3 -3 202760. 2737.12 16 0 -3 -3 196905. 2860.05 3 0 3 3 205882. 3245.86 13 0 -3 -3 209982. 3180.35 9 0 -3 -3 217924. 2908.31 1 0 3 3 194803. 2976.55 4 0 3 3 206730. 3332.36 5 0 3 4 166903. 3242.41 4 0 -3 -4 185957. 3621.71 8 0 -3 -4 172362. 3105.53 3 0 3 4 177387. 3576.91 5 0 3 4 175720. 3815.34 12 0 -3 -4 173964. 3432.56 9 0 3 4 167589. 3163.79 2 0 -3 -4 181764. 3231.06 1 0 3 5 53869.9 2848.84 5 0 -3 -5 58298.4 2936.93 9 0 -4 -2 8537.94 1229.37 8 0 -4 -2 8569.05 961.266 1 0 -4 -2 9440.66 1060.26 16 0 -4 -2 8929.36 1190.11 9 0 4 3 49508.6 2297.55 5 0 -4 -3 53907.5 2071.58 8 0 -4 -3 43379.9 1707.34 3 0 -4 -3 43366.8 1710.92 15 0 -4 -3 47047.2 1965.00 9 0 -4 -3 49063.3 1749.48 16 0 4 3 46042.4 2048.45 13 0 4 3 47737.8 2269.75 12 0 4 3 47215.4 1710.18 2 0 4 3 39457.5 1887.59 4 0 -4 -4-996.510 1656.47 9 0 -4 -4-1263.40 1674.94 8 0 -4 -5 36224.2 2882.66 8 0 4 5 56354.9 3251.63 5 0 4 5 48906.6 3161.67 12 0 -4 -5 37893.4 2812.27 9 0 4 6 2610.66 2443.43 12 0 -4 -6 2597.74 2627.30 8 0 4 6 2028.40 2607.07 5 0 -4 -6 3388.52 2449.55 9 0 5 3 2782.23 1766.27 12 0 -5 -3 2994.11 1426.50 9 0 5 3 1368.35 1862.36 5 0 -5 -3 2446.60 1187.99 16 0 -5 -3 2047.39 1497.97 8 0 5 4 288986. 5390.86 12 0 -5 -4 293389. 4656.34 8 0 5 5 2392.67 2770.12 5 0 5 5-1155.77 2347.68 12 0 -5 -5 997.287 2329.83 8 0 -5 -5 1595.26 2363.61 9 0 -5 -6 42139.3 3624.60 8 0 -5 -6 36805.5 3309.76 9 0 5 6 37014.8 3671.71 5 0 -6 -4 3141.13 1943.09 9 0 -6 -4 4400.62 1958.50 8 0 6 5 13905.5 2991.62 5 0 -6 -5 12658.8 2529.17 8 0 6 5 7295.24 2736.50 12 0 -6 -5 9060.49 2401.00 9 0 -6 -6 5849.67 2863.45 8 0 -6 -6 8145.67 2910.85 9 0 6 6 6639.35 3102.51 12 0 6 6 9024.44 3391.11 5 0 7 5 20683.5 3250.42 5 0 7 5 21518.9 3746.37 12 0 -7 -5 23308.4 2619.09 8 0 -7 -5 17490.2 2608.14 9 0 -7 -6 8231.83 3087.58 8 0 7 6 15375.3 3903.90 5 0 -7 -6 5694.49 3001.53 9 1 0 -4 58.2402 1282.39 1 1 0 -4 280.438 1253.20 8 -1 0 4-21.5531 1342.84 4 1 0 -4-339.489 1202.27 6 -1 0 4 119.888 1297.80 5 -1 0 4 301.116 1192.08 2 1 0 -4-699.852 1427.34 3 -1 0 3 66735.0 2180.68 7 1 0 -3 48741.0 2282.20 3 -1 0 3 60390.3 2292.46 4 -1 0 3 87545.9 2495.46 2 -1 0 3 76621.6 2463.05 5 1 0 -3 71603.0 2389.31 6 1 0 -2 176.017 606.503 3 1 0 -2 53.2212 571.221 6 -1 0 2 151.599 601.226 4 -1 0 2-176.390 542.783 5 -1 0 2 150.493 533.490 2 -1 0 2-183.889 550.172 7 1 0 -2 137.693 545.873 1 1 0 -2 528.823 497.204 8 -1 0 1 679986. 3451.13 7 -1 0 1 683938. 3620.18 4 1 0 -1 682038. 3474.48 3 1 0 -1 674872. 3604.81 6 -1 1 5 14368.8 1954.00 2 1 -1 -5 7461.56 2010.41 3 -1 1 5 8315.41 2003.68 4 1 -1 -5 18364.0 2199.25 8 1 -1 -5 21386.2 2173.71 1 -1 1 5 9368.53 1972.72 5 1 -1 -4 481362. 4582.62 6 1 -1 -4 554559. 5527.28 1 -1 1 4 489520. 5161.75 5 1 -1 -4 449678. 4372.34 9 -1 1 4 532984. 5622.01 2 1 -1 -4 496446. 5072.43 8 1 -1 -4 511205. 5363.22 3 -1 1 4 497558. 5366.58 4 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21517.7 2137.26 6 3 4 -1-2160.65 1649.77 6 3 4 -1 29.2254 1516.76 11 -3 -4 1-645.310 1583.85 10 -3 -4 1-944.483 1141.08 16 -3 -4 1-805.731 1386.34 15 -3 -4 1-2710.44 1447.52 7 3 4 -1-330.263 1695.70 13 -3 -4 0 262877. 4311.10 10 -3 -4 0 234588. 3829.34 16 -3 -4 0 258502. 4561.67 15 3 4 0 257535. 4309.06 14 3 4 0 243192. 4751.79 13 3 4 0 261111. 4635.41 11 -3 -4 -1 10311.5 1757.43 10 -3 -4 -1 9163.31 1738.09 16 -3 -4 -1 8496.59 1772.37 15 3 4 1 15415.8 2308.95 14 3 4 1 22734.9 2102.70 12 3 4 1 24427.6 2470.09 11 -3 -4 -2 178884. 3685.02 10 -3 -4 -2 165217. 3869.18 16 -3 -4 -2 166607. 4225.75 15 3 4 2 174502. 4515.07 14 -3 -5 2 1431.09 1718.32 10 -3 -5 2-709.020 1172.59 16 -3 -5 1 193244. 4280.61 10 -3 -5 1 145896. 3218.45 16 -3 -5 1 165835. 4083.22 15 -3 -5 1 176015. 3601.37 7 3 5 -1 137826. 4348.38 13 3 5 -1 150459. 3508.09 6 3 5 0-3511.24 2051.76 11 -3 -5 0 2725.32 1893.74 10 -3 -5 0 727.552 1480.70 16 -3 -5 0-434.857 1790.59 15 3 5 0-3540.20 2248.19 13 3 5 1 1159.51 1954.66 11 -3 -5 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2114.78 10 -4 -5 -1 1344.10 1869.06 16 -4 -5 -1 1296.81 1938.62 15 4 5 1-1222.32 2593.15 14 4 5 1 834.148 2615.59 11 4 6 -2 5780.64 2334.15 11 -4 -6 2 7117.97 2399.51 10 -4 -6 1 45449.3 3149.91 10 -4 -6 1 27085.2 2289.90 16 -4 -6 1 38454.3 2865.04 15 4 6 -1 38354.6 2915.73 14 4 6 -1 34760.3 3484.62 13 4 6 -1 28470.9 2987.14 11 -4 -6 0 19206.4 2594.38 10 -4 -6 0 12332.4 2105.67 16 -4 -6 0 16182.4 2560.35 15 4 6 0 13351.2 2683.00 14 4 6 0 13273.5 3043.55 13 4 6 0 14899.6 2671.15 11 -4 -6 -1 67531.5 3393.03 16 -4 -6 -1 83512.4 4185.56 15 4 6 1 82356.0 4379.60 14 4 6 1 64048.8 4033.96 13 4 6 1 83954.1 4289.89 11 -4 -6 -2 3244.72 2321.76 16 -4 -6 -2 3225.95 2315.36 15 4 6 2 3457.06 3106.41 14 4 6 2 3051.83 2819.39 13 4 7 -1 12794.6 2820.65 11 -4 -7 1 11835.9 1999.94 16 4 7 -1 17672.3 2765.19 14 -4 -7 0 19780.1 2874.60 10 -4 -7 0 11578.4 2276.53 16 -4 -7 0 14286.8 2547.22 15 4 7 0 13796.1 2924.89 14 4 7 0 12422.2 3399.48 13 4 7 0 15162.7 2992.23 11 4 7 1-875.440 2803.76 11 -4 -7 -1 443.079 2240.66 16 -4 -7 -1-159.376 2285.81 15 4 7 1-550.403 2882.30 14 4 7 1 951.362 2970.90 13 -4 -7 -2 1929.36 2372.60 16 -4 -7 -2 2043.53 2464.92 15 4 7 2-1517.82 3256.91 14 4 7 2-273.497 3040.98 13 4 8 0 20744.6 3210.20 14 4 8 0 27112.1 3217.21 11 -4 -8 -1 2540.91 2373.14 16 -4 -8 -1 1833.52 2306.88 15 4 8 1 5027.79 3234.10 14 4 8 1 2627.05 3652.48 13 -5 0 6 572.199 2720.47 2 -5 0 5 63746.5 3707.19 7 -5 0 5 70020.0 3596.66 2 -5 -1 6-776.785 2878.72 2 -5 -1 5 1233.47 2745.01 7 5 1 -5 848.178 2546.07 1 5 1 -5 717.165 3020.19 6 -5 -1 4 48439.4 3345.92 7 5 1 -4 60121.6 3806.81 6 -5 -2 5 18012.5 3347.10 7 5 2 -5 22775.9 3762.07 6 -5 -2 4 21672.1 3031.09 7 5 2 -4 17842.7 3306.58 6 5 2 -4 16992.0 2993.11 11 -5 -2 3 1808.59 2386.63 10 -5 -2 3 2157.65 2266.21 7 5 2 -3 2939.34 2647.73 6 5 3 -5 12204.6 3549.87 6 -5 -3 5 8299.22 3417.96 7 5 3 -4 14225.8 2916.83 11 -5 -3 4 14318.7 3074.69 10 -5 -3 4 14287.6 3060.97 7 5 3 -4 18904.5 3452.33 6 -5 -3 3 57349.1 3573.35 10 -5 -3 3 61902.7 3446.12 7 5 3 -3 63698.0 3884.09 6 5 3 -3 62384.1 3809.78 11 -5 -3 2 47673.1 3176.26 10 -5 -3 2 48753.4 2984.27 7 5 3 -2 56563.3 3701.83 11 -5 -4 4 27139.0 3531.56 10 -5 -4 4 24661.6 3397.76 7 5 4 -4 27464.4 3476.59 6 5 4 -4 24529.8 3227.27 11 5 4 -3-56.5636 7422.28 6 5 4 -3 1069.75 2750.83 11 -5 -4 3 331.593 3033.67 10 -5 -4 3 7829.02 2729.36 7 5 4 -2 296.525 2679.73 11 -5 -4 2 577.457 2472.87 10 -5 -4 2 1593.30 2219.00 7 5 4 -2 298.322 2683.86 6 -5 -4 1 13473.6 2590.75 10 5 4 -1 9792.38 2978.50 11 5 5 -4 3364.10 3007.41 11 5 5 -4 5582.27 3309.19 6 -5 -5 4 1551.49 2616.67 10 -5 -5 4 585.850 2737.13 7 -5 -5 3 93364.9 4501.90 10 -5 -5 3 98481.1 4334.60 7 5 5 -3 94117.2 4360.63 6 5 5 -3 93124.3 4492.08 11 5 5 -2 1259.45 2751.22 11 -5 -5 2-940.481 2652.80 10 -5 -5 1 87377.9 4124.08 10 5 5 -1 90283.6 4633.97 11 -5 -5 0 149.525 2436.71 10 -5 -5 0 350.032 2177.30 15 5 5 0-1397.82 2665.22 13 5 6 -3 8084.16 3267.01 6 5 6 -3-2119.88 3061.57 11 -5 -6 3 704.383 2685.47 10 5 6 -2-549.306 2866.25 11 -5 -6 2 1219.52 2730.19 10 5 6 -1 2482.89 2924.98 11 -5 -6 1 3673.32 2677.76 10 -5 -6 1 4877.20 2526.87 15 5 6 -1 3042.91 2884.69 14 -5 -6 0 21954.8 3143.55 10 -5 -6 0 10449.4 2524.74 16 -5 -6 0 16412.3 2900.89 15 5 6 0 13718.2 3465.31 13 5 6 0 12400.5 3647.19 11 -5 -7 1 10459.0 2706.73 15 5 7 -1 11503.8 3522.57 14 -5 -7 0 7066.67 3103.12 10 -5 -7 0 2561.78 2525.63 16 5 7 0 3444.78 3617.68 13 0 0 0 0.00 0.00 0 TITL MBE_387GPa in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.106565 9.205876 6.284939 90.0000 101.0759 90.0000 ZERR 8.00 0.002781 0.007356 0.003042 0.0000 0.0564 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 56971 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 0.2301(4) 0.9465(2) 0.8150(3) 0.0439(8) Uani 1 1 d . . . . . C1 C -0.110(3) 0.866(2) 0.690(3) 0.041(5) Uani 1 1 d . . . . . H11 H -0.246522 0.940412 0.678356 0.049 Uiso 1 1 calc R U . . . H12 H -0.106762 0.829836 0.545588 0.049 Uiso 1 1 calc R U . . . C2 C -0.177(3) 0.739(2) 0.836(3) 0.037(5) Uani 1 1 d . . . . . H21 H -0.366635 0.723815 0.808987 0.055 Uiso 1 1 calc R U . . . H22 H -0.115969 0.763481 0.985559 0.055 Uiso 1 1 calc R U . . . H23 H -0.090044 0.651925 0.802285 0.055 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 0.0370(17) 0.055(2) 0.0407(14) -0.0004(9) 0.0111(13) -0.0037(9) C1 0.028(15) 0.06(2) 0.028(12) -0.012(8) -0.004(12) 0.005(8) C2 0.033(13) 0.021(18) 0.057(14) 0.010(8) 0.009(12) -0.009(7) 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 109.5(13) . . ? C2 C1 H11 109.8 . . ? Br1 C1 H11 109.8 . . ? C2 C1 H12 109.8 . . ? Br1 C1 H12 109.8 . . ? H11 C1 H12 108.2 . . ? 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 1.914(18) . ? C1 C2 1.56(3) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 H21 0.9600 . ? C2 H22 0.9600 . ? C2 H23 0.9600 . ? _cod_database_fobs_code 2109083