#------------------------------------------------------------------------------ #$Date: 2022-11-10 02:38:44 +0000 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/90/2109082.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_2109082 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 100.777(17) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.1730(8) _cell_length_b 9.3305(18) _cell_length_c 6.3822(9) _cell_measurement_reflns_used 793 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 26.03 _cell_measurement_theta_min 4.54 _cell_volume 302.61(9) _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 3070000 _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.461 _diffrn_measured_fraction_theta_max 0.416 _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 0.0235 _diffrn_reflns_av_unetI/netI 0.0137 _diffrn_reflns_Laue_measured_fraction_full 0.461 _diffrn_reflns_Laue_measured_fraction_max 0.416 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _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 1501 _diffrn_reflns_point_group_measured_fraction_full 0.461 _diffrn_reflns_point_group_measured_fraction_max 0.416 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.834 _diffrn_reflns_theta_min 4.567 _exptl_absorpt_coefficient_mu 13.253 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.313 _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 2.392 _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 0.05 _refine_diff_density_max 0.397 _refine_diff_density_min -0.435 _refine_diff_density_rms 0.120 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.174 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 29 _refine_ls_number_reflns 269 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.174 _refine_ls_R_factor_all 0.0358 _refine_ls_R_factor_gt 0.0314 _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^)+(0.0463P)^2^+1.4387P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0867 _refine_ls_wR_factor_ref 0.0892 _reflns_Friedel_coverage 0.000 _reflns_number_gt 244 _reflns_number_total 269 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5073sup1.cif _cod_data_source_block MBE_3.07GPa _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2109082 _publcif_datablock.id {d32ba2c1-d07e-447b-adcb-64a2af41b33a} _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 0.084 _shelx_estimated_absorpt_t_max 0.557 _exptl_absorpt_special_details ; Data were collected at room temperature (295(2) K) and pressure of 3.07(2) GPa (3070000 kPa). ; _shelx_res_file ; TITL MBE_307GPa in P2(1)/n mbe_307gpa.res created by SHELXL-2018/3 at 11:15:50 on 08-Nov-2021 REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.172956 9.330509 6.382205 90.0000 100.7770 90.0000 ZERR 4.00 0.000827 0.001833 0.000911 0.0000 0.0166 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 0.05 HTAB WGHT 0.046300 1.438700 FVAR 10.41600 BR1 3 0.229432 0.946513 0.813547 11.00000 0.02309 0.03869 = 0.03138 -0.00115 0.00490 -0.00415 C1 1 -0.111536 0.860493 0.697187 11.00000 0.01672 0.04506 = 0.02369 -0.00027 -0.00399 -0.00267 AFIX 23 H11 2 -0.248273 0.932432 0.690057 11.00000 -1.20000 H12 2 -0.111371 0.826843 0.553409 11.00000 -1.20000 AFIX 0 C2 1 -0.170454 0.737042 0.832773 11.00000 0.01215 0.03979 = 0.03194 0.00274 -0.00698 0.00117 AFIX 137 H21 2 -0.343676 0.700997 0.777787 11.00000 -1.50000 H22 2 -0.161643 0.769142 0.976846 11.00000 -1.50000 H23 2 -0.043610 0.662278 0.830131 11.00000 -1.50000 AFIX 0 HKLF 4 REM MBE_4be_307GPa_22Sep21 in P2(1)/n REM wR2 = 0.0892, GooF = S = 1.174, Restrained GooF = 1.174 for all data REM R1 = 0.0314 for 244 Fo > 4sig(Fo) and 0.0358 for all 269 data REM 29 parameters refined using 0 restraints END WGHT 0.0463 1.4387 REM Instructions for potential hydrogen bonds HTAB C1 Br1_$4 HTAB C1 Br1_$6 HTAB C2 Br1_$8 HTAB C2 Br1_$9 HTAB C2 Br1_$11 HTAB C2 Br1_$13 REM Highest difference peak 0.397, deepest hole -0.435, 1-sigma level 0.120 Q1 1 0.3508 0.8440 0.8802 11.00000 0.05 0.40 Q2 1 -0.4005 0.9301 0.6023 11.00000 0.05 0.38 Q3 1 0.2500 0.8002 0.8068 11.00000 0.05 0.38 Q4 1 0.0456 0.5547 0.6918 11.00000 0.05 0.37 Q5 1 -0.1716 0.7482 0.6404 11.00000 0.05 0.35 Q6 1 0.3964 1.0474 0.9268 11.00000 0.05 0.35 Q7 1 -0.2662 0.6757 1.0206 11.00000 0.05 0.34 Q8 1 -0.4408 0.5612 0.6784 11.00000 0.05 0.34 Q9 1 -0.3444 0.6985 0.5802 11.00000 0.05 0.33 Q10 1 -0.2148 0.9596 0.4741 11.00000 0.05 0.31 Q11 1 0.1594 0.6153 0.8086 11.00000 0.05 0.28 Q12 1 -0.1825 0.9783 0.6966 11.00000 0.05 0.28 Q13 1 -0.4062 0.7530 0.9743 11.00000 0.05 0.27 Q14 1 -0.1175 0.9029 0.5503 11.00000 0.05 0.27 Q15 1 -0.3793 1.0007 0.8501 11.00000 0.05 0.25 Q16 1 -0.0821 0.7368 1.0847 11.00000 0.05 0.24 Q17 1 0.0141 0.6372 0.9844 11.00000 0.05 0.22 Q18 1 -0.0638 0.9437 0.6338 11.00000 0.05 0.21 Q19 1 0.2972 0.9506 0.5620 11.00000 0.05 0.21 Q20 1 0.0454 0.6972 0.7145 11.00000 0.05 0.21 ... ; _shelx_res_checksum 27396 _shelx_hkl_file ; 0 -1 2 122840. 1545.32 9 0 -1 2 119899. 1483.80 3 0 1 -2 121324. 1562.14 4 0 -1 2 118664. 1491.68 1 0 -1 2 121520. 1600.77 8 0 1 -2 121095. 1686.68 5 0 1 -2 120729. 1531.62 2 0 -1 3 553249. 4202.42 3 0 1 -3 551439. 4417.79 4 0 -1 3 564745. 4429.39 8 0 1 -3 552859. 4606.27 5 0 -1 3 552249. 3536.59 15 0 -1 3 550618. 4205.36 9 0 2 -1 705713. 3446.81 13 0 2 -1 705767. 3789.58 12 0 2 -1 709771. 3711.03 5 0 2 -2 259254. 2193.47 2 0 -2 2 256065. 2462.65 9 0 -2 2 262667. 2168.08 3 0 -2 2 265283. 2210.53 1 0 -2 2 256162. 2492.98 8 0 -2 2 266393. 2227.60 15 0 2 -2 264602. 2668.62 5 0 2 -2 266498. 2330.32 4 0 -2 2 259822. 2026.52 16 0 2 -3 50201.1 1436.62 5 0 -2 3 53220.4 1115.47 16 0 -2 3 50750.6 1363.17 8 0 -2 3 49655.7 1202.38 3 0 2 -3 49877.2 1301.92 4 0 -2 3 52136.3 1301.47 1 0 -2 3 50720.3 1317.51 9 0 -2 3 50861.0 1108.79 15 0 2 -3 52857.9 1329.59 2 0 -2 4 45.1175 547.476 9 0 2 -4-651.041 601.925 4 0 -2 4 332.356 531.993 8 0 2 -4-84.4618 660.858 5 0 -2 4-195.747 560.047 3 0 3 -1 92427.6 1733.71 12 0 -3 1 89120.7 2082.15 8 0 -3 1 96019.9 1736.11 9 0 3 -2 181467. 2504.35 5 0 -3 2 176384. 1902.42 3 0 -3 2 172833. 1893.16 1 0 3 -2 166960. 2461.46 12 0 3 -2 167909. 2086.64 13 0 3 -2 169859. 2108.52 4 0 -3 2 173659. 1986.96 16 0 3 -2 175123. 1927.36 2 0 -3 2 182164. 2213.01 15 0 -3 2 171740. 2257.08 8 0 -3 2 169202. 2257.52 9 0 3 -3 228770. 2666.27 2 0 3 -3 239675. 2733.68 14 0 -3 3 240549. 3047.61 8 0 -3 3 237216. 2631.83 3 0 -3 3 249843. 2773.24 1 0 3 -3 224365. 2811.69 4 0 3 -3 227569. 2610.85 13 0 3 -3 226355. 3097.99 12 0 -3 3 243958. 2985.60 9 0 -3 3 234127. 2424.07 16 0 3 -3 236230. 3169.11 5 0 -3 3 238247. 2681.44 15 0 -3 4 219715. 2989.46 3 0 3 -4 211895. 3181.58 2 0 -3 4 220796. 3337.03 8 0 3 -4 211837. 3414.54 5 0 -3 4 212881. 3159.14 9 0 3 -4 206539. 3032.71 4 0 -3 4 221596. 3181.56 1 0 -3 5 96196.9 2434.97 3 0 -3 5 93788.2 2495.04 9 0 -3 5 98791.6 2660.50 8 0 -4 2 7933.04 629.127 15 0 4 -2 18273.6 1126.11 5 0 -4 2 11045.0 721.806 8 0 4 -2 17858.1 1222.05 12 0 -4 2 11219.6 681.205 16 0 4 -2 10573.0 617.396 2 0 -4 2 10678.2 727.758 9 0 -4 2 11578.9 616.924 1 0 -4 3 72371.9 1832.32 8 0 -4 3 62087.3 1442.88 3 0 4 -3 62054.3 1675.65 13 0 4 -3 63221.3 1453.84 2 0 4 -3 72923.2 2037.21 12 0 -4 3 69973.0 1553.01 1 0 4 -3 63400.5 1676.38 4 0 -4 3 71735.6 1856.11 9 0 -4 3 69719.1 1530.59 16 0 4 -3 70097.8 1967.89 5 0 -4 3 66997.9 1643.78 15 0 -4 4 1176.52 669.954 9 0 4 -4 1683.67 963.943 12 0 4 -4 2300.20 949.050 5 0 -4 4 1118.55 615.259 8 0 -4 5 40429.0 1768.75 9 0 4 -5 43818.6 2138.90 5 0 -4 5 39766.9 1847.52 8 0 4 -6 5512.16 1329.69 5 0 4 -6 5437.50 1339.39 12 0 -4 6 3772.63 1029.74 8 0 -5 2 294263. 4292.35 9 0 5 -2 306491. 4425.99 12 0 -5 2 302320. 4857.65 8 0 5 -3 4452.60 884.392 5 0 5 -3 5622.84 981.723 12 0 -5 3 5000.79 711.265 8 0 -5 3 5475.06 767.164 9 0 -5 3 5190.57 655.463 16 0 -5 4 362093. 4607.34 9 0 -5 4 364286. 4674.05 8 0 5 -4 359608. 5098.35 5 0 5 -5-176.203 1095.87 5 0 5 -5 2462.29 1275.27 12 0 -5 5 869.164 882.052 8 0 -5 5 703.765 887.031 9 0 5 -6 62195.5 2792.48 5 0 -5 6 65113.5 2645.62 8 0 -5 6 56685.9 2403.27 9 0 -6 3 27751.7 1455.04 16 0 6 -3 22479.5 1631.45 12 0 -6 3 25494.1 1587.22 9 0 -6 3 25636.7 1516.76 8 0 -6 4 498.583 717.144 8 0 -6 4 197.602 852.558 9 0 6 -4 7218.75 1528.99 12 0 6 -4 6085.02 1387.83 5 0 -6 5 13320.3 1283.27 9 0 6 -5 13378.7 1584.35 5 0 6 -5 15084.5 1677.91 12 0 -6 5 13362.0 1307.05 8 0 -6 6 12370.4 1534.33 8 0 6 -6 10197.5 1681.36 5 0 6 -6 14114.2 1831.21 12 0 -6 6 11758.2 1410.74 9 0 -7 4 62591.8 2837.67 9 0 7 -4 60308.6 2814.77 12 0 -7 5 55322.3 2450.49 8 0 -7 5 60231.5 2625.95 9 0 7 -5 65767.1 3485.22 5 0 7 -5 60479.6 2868.32 12 0 7 -6 14266.3 2018.99 12 0 -7 6 13603.2 1640.43 8 0 -7 6 13915.8 1685.06 9 0 7 -6 14591.5 2073.25 5 -1 0 4 370.180 473.797 1 1 0 -4-451.621 546.373 5 1 0 -4 9.94716 429.248 2 1 0 -4 203.632 571.790 4 -1 0 4-127.294 469.469 6 -1 0 4 181.420 546.600 3 1 0 -3 55310.0 1597.21 5 -1 0 3 51852.5 1584.77 3 -1 0 3 43603.8 1351.51 8 1 0 -3 49141.2 1484.63 2 -1 0 3 51068.4 1468.85 6 1 0 -3 41864.9 1378.86 7 1 0 -3 54617.0 1723.72 4 -1 0 3 39172.4 1300.75 1 -1 0 2 400.464 195.589 8 1 0 -2 223.916 214.325 7 -1 0 2 158.934 199.744 1 1 0 -2 350.751 215.770 5 1 0 -2 354.266 222.329 2 1 0 -2 413.983 252.665 4 -1 0 2 202.256 232.692 3 -1 0 2 229.964 238.608 6 -1 -1 5 23518.0 1370.58 8 1 1 -5 19779.7 1406.07 5 1 1 -5 18558.9 1365.16 4 -1 -1 5 19102.6 1294.62 3 -1 -1 4 572435. 4517.37 9 1 1 -4 578593. 5275.32 4 -1 -1 4 572738. 5077.43 8 1 1 -4 582099. 5261.49 5 -1 -1 4 571777. 5127.23 1 1 1 -4 574123. 5155.12 2 -1 -1 4 574845. 4982.09 3 -1 -1 4 571751. 4388.14 6 -1 -1 3 93113.4 1625.35 9 -1 -1 3 100472. 1989.32 8 -1 -1 3 99588.5 2063.97 1 1 1 -3 103051. 1990.01 2 -1 -1 3 93052.4 1710.17 6 1 1 -3 85536.7 1890.78 5 -1 -1 3 84307.7 1814.70 3 1 1 -3 87110.1 1749.03 7 1 1 -3 79800.4 1849.04 4 1 1 -2 914565. 4047.20 12 -1 1 2 918166. 4699.35 1 1 1 -2 920113. 4185.32 7 1 1 -2 924683. 4896.35 4 -1 -1 1 123411. 1560.31 3 1 -1 -1 120988. 1313.43 4 1 1 -1 123574. 1754.08 4 1 -1 -1 119361. 1413.02 7 -1 1 1 121130. 1438.67 6 1 -1 -1 121086. 1457.33 10 -1 1 0 64527.5 963.006 14 -1 1 0 65630.2 1004.22 11 1 -1 1 19305.4 602.755 9 -1 1 -1 17989.0 637.086 14 1 -1 1 18931.9 598.387 16 -1 -2 6 33322.7 1783.19 8 -1 -2 6 34256.3 1781.32 3 1 2 -6 35149.5 1980.70 5 1 2 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0 420562. 2943.12 15 -1 2 0 418315. 2851.59 13 1 -2 0 417603. 2667.93 16 -1 2 -1 907577. 4202.29 11 -1 2 -1 890389. 4740.44 14 -1 2 -1 900034. 3751.82 5 1 -2 2 111537. 1334.32 3 -1 2 -2 108858. 1804.93 5 1 -2 2 113329. 1720.51 16 -1 2 -2 106740. 1854.64 14 1 -2 2 112300. 1713.79 8 1 -2 2 113077. 1829.12 9 1 -2 2 114353. 1488.46 10 1 -2 2 111381. 1834.34 15 -1 2 -3 67314.7 1760.44 5 1 -2 3 66949.1 1615.04 15 1 3 -6 9384.53 1380.81 5 -1 -3 6 11784.6 1362.71 8 1 3 -6 9495.82 1294.81 4 -1 -3 6 11496.2 1268.67 3 -1 -3 6 11293.5 1264.10 1 1 3 -6 10136.4 1168.26 2 -1 -3 5 191896. 3248.73 9 1 3 -5 212906. 3698.19 12 1 3 -5 204655. 3717.78 4 -1 -3 5 200357. 3632.63 8 -1 -3 5 212185. 3482.80 3 1 3 -5 204395. 3925.64 5 -1 -3 5 207167. 3648.06 1 1 3 -5 200395. 3609.98 2 1 3 -4 79270.6 2013.08 2 1 3 -4 79887.6 2235.08 5 -1 -3 4 80417.1 2085.83 8 -1 -3 4 79620.7 2034.21 1 1 3 -4 76448.6 2098.37 4 -1 -3 4 80168.9 1977.34 3 1 3 -4 80329.5 2039.76 12 -1 -3 4 77885.0 1851.57 9 -1 -3 3 612066. 4491.66 9 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2436.35 6 -4 -1 5 63542.8 2455.09 1 -4 -1 5 62188.3 2442.93 3 -4 1 5 64103.4 2490.86 6 -4 1 5 64713.6 2425.95 3 4 -1 -4 30220.7 1795.66 4 4 1 -4 29113.5 1835.04 2 -4 -1 4 30008.6 1736.52 1 4 1 -4 34710.4 2204.63 7 4 -1 -4 37046.2 1876.97 7 4 -1 -4 35629.1 1696.16 2 -4 -1 4 32671.1 2129.70 3 -4 -1 4 29590.0 1805.46 6 -4 1 4 36823.6 1917.21 6 -4 1 4 35813.2 1790.99 3 -4 1 4 35705.4 1740.51 1 4 -1 -3 349659. 4518.28 2 -4 1 3 345885. 4573.43 1 4 -1 -3 342009. 4940.02 7 -4 1 3 354703. 4950.03 3 -4 1 3 352811. 5023.39 6 -4 1 3 356765. 4888.67 11 4 -1 -3 348460. 4976.94 10 -4 1 2 39064.5 1565.53 1 4 -1 -2 38131.8 1735.21 7 -4 1 2 34156.3 1701.93 6 4 -1 -2 37744.4 1825.76 10 4 2 -6 74770.9 3315.31 4 4 -2 -6 68409.6 2923.26 4 4 -2 -6 67700.7 2940.40 7 -4 -2 6 67163.9 2810.64 3 -4 2 6 67498.7 2762.82 6 -4 2 6 69190.0 2765.24 3 -4 -2 6 74915.2 3003.34 1 4 2 -5 27920.5 2344.03 2 4 -2 -5 38951.7 2179.60 4 4 2 -5 30545.2 2828.79 7 -4 -2 5 32449.0 2100.71 1 4 -2 -5 36773.6 2072.96 7 -4 2 5 39352.0 2043.92 1 -4 -2 5 35310.1 2279.55 3 -4 2 5 36298.1 2099.64 6 4 -2 -5 38664.1 1946.91 2 -4 2 5 39975.1 2117.25 3 -4 2 4 57855.3 2136.89 1 4 -2 -4 54491.3 2202.54 4 4 -2 -4 59168.1 2318.63 7 4 -2 -4 59124.4 2094.77 2 -4 2 4 54442.0 2288.05 6 -4 2 4 53250.2 2070.88 3 -4 2 4 53844.4 2092.79 11 4 -2 -4 54534.4 2276.96 10 4 -2 -3 1912.77 855.985 10 -4 2 3 1184.05 737.496 1 4 -2 -3 1935.76 878.500 4 4 -2 -3 2591.54 908.440 7 -4 2 3 575.163 999.088 6 -4 2 3 515.973 969.409 11 4 -2 -2 6029.57 951.244 10 4 -2 -2 6936.59 895.445 7 -4 2 2 5788.94 1056.43 6 -4 2 2 5705.82 1036.52 11 4 -2 -1 42537.7 1768.13 15 4 -2 -1 42915.3 1755.54 7 -4 2 1 44544.8 2066.87 11 4 -2 -1 43194.0 1960.48 10 -4 3 5 8112.54 1441.16 3 4 -3 -5 8914.58 1459.01 4 4 -3 -5 7478.93 1286.45 7 -4 3 5 8005.25 1406.93 6 4 -3 -4 133145. 3484.40 10 4 -3 -4 127944. 3402.34 7 -4 3 4 137233. 3280.16 1 -4 3 4 132353. 3583.07 6 -4 3 4 134064. 3300.20 11 4 -3 -3 49991.1 1983.56 7 -4 3 3 54130.6 2229.97 6 -4 3 3 54157.0 2172.87 11 4 -3 -3 52207.2 2152.47 10 -4 3 2 286148. 4522.11 6 -4 3 2 285211. 4541.25 11 4 -3 -2 274048. 4492.14 10 4 -3 -1 43727.5 1806.56 15 4 -3 -1 40762.8 1635.23 7 -4 3 1 50558.2 2117.92 6 -4 3 1 48838.5 2145.27 11 4 -3 -1 42668.4 1878.89 10 4 -4 -4 1137.68 873.671 10 4 -4 -4 898.421 933.508 7 -4 4 4 401.118 1142.54 11 -4 4 4 1025.50 1246.77 6 4 -4 -3 2491.32 1018.79 10 4 -4 -3 2364.07 910.766 7 -4 4 3 1353.83 1171.97 11 -4 4 3 2431.39 1202.53 6 4 -4 -2 2274.52 894.428 10 4 -4 -2 2334.24 758.874 7 -4 4 2 2149.22 1055.96 6 -4 4 2 2245.99 1175.42 11 4 -4 -1 107413. 2357.29 16 4 -4 -1 107396. 2791.43 15 4 -4 -1 110264. 2606.80 7 -4 4 1 111801. 2962.04 14 -4 4 1 109490. 2844.50 6 -4 4 1 104937. 2943.00 11 4 -4 -1 105081. 2865.66 10 4 -4 0 10650.5 983.038 16 4 -4 0 9274.96 1156.55 15 -4 4 0 11167.9 1389.13 14 -4 4 0 10373.2 1465.28 11 4 -4 0 9835.89 1173.95 10 4 -5 -3 2666.83 986.588 10 4 -5 -3 3612.57 961.196 7 -4 5 3 3193.20 1384.42 11 -4 5 3 2109.42 1231.49 6 4 -5 -2 156591. 3481.13 7 -4 5 2 157125. 3637.25 6 -4 5 2 157904. 3894.02 11 4 -5 -2 144550. 3671.64 10 4 -5 -1 1517.05 1026.16 10 4 -5 -1 2546.20 876.973 16 4 -5 -1 1039.96 916.647 15 -4 5 1-1513.86 1209.45 14 -4 5 1-359.913 1225.07 11 4 -5 0 26753.3 1436.86 16 4 -5 0 26089.5 1692.16 15 -4 5 0 31586.6 1967.84 14 -4 5 0 30648.9 2085.17 13 -4 5 0 29836.6 2005.92 11 4 -5 0 27109.5 1715.11 10 4 -5 1 1687.17 957.541 10 4 -5 1 1157.38 872.289 16 4 -5 1 1166.14 1017.77 15 -4 5 -1 2031.34 1300.82 14 -4 5 -1 3263.00 1459.62 11 4 -6 -2 10386.4 1321.84 10 -4 6 2 10914.9 1660.40 11 4 -6 -1 67030.9 2260.98 16 4 -6 -1 62992.3 2453.62 15 -4 6 1 69294.4 2725.80 14 -4 6 1 65474.6 2738.49 13 -4 6 1 60471.7 2677.24 11 4 -6 -1 65326.1 2626.41 10 4 -6 0 32003.6 1639.60 16 4 -6 0 29340.6 1817.12 15 -4 6 0 35313.1 2166.75 14 -4 6 0 37810.5 2372.41 13 -4 6 0 30683.3 2095.73 11 4 -6 0 28107.7 1813.02 10 4 -6 1 156821. 3460.49 16 4 -6 1 157216. 4045.14 15 -4 6 -1 169385. 4346.63 14 -4 6 -1 175369. 4402.79 13 -4 6 -1 144764. 4057.65 11 4 -6 1 143790. 3729.80 10 4 -6 2 16335.1 1468.53 16 4 -6 2 16174.4 1723.96 15 -4 6 -2 18757.4 2029.22 14 -4 6 -2 19739.1 2136.27 13 4 -7 -1 35113.5 2136.02 10 4 -7 -1 37362.9 1952.42 16 4 -7 -1 29191.7 1894.59 15 -4 7 1 41503.0 2539.34 14 -4 7 1 34387.7 2369.04 11 4 -7 0 29538.8 1963.82 10 4 -7 0 31837.5 1832.29 16 4 -7 0 31400.8 1999.15 15 -4 7 0 35549.0 2386.18 14 -4 7 0 36898.2 2546.27 13 -4 7 0 30548.9 2226.83 11 4 -7 1 710.453 1164.05 10 4 -7 1 655.974 1026.32 16 4 -7 1 1474.25 1213.54 15 -4 7 -1 283.243 1557.53 14 -4 7 -1 1443.56 1881.11 13 -4 7 -1-1673.71 1403.27 11 4 -7 2 561.765 1093.62 16 4 -7 2 959.102 1179.11 15 -4 7 -2 288.310 1631.34 14 -4 7 -2 1257.74 1817.12 13 4 -8 0 74758.0 2809.08 16 4 -8 0 67918.2 2955.15 15 -4 8 0 89282.1 3610.81 14 -4 8 0 81786.6 3444.43 13 -4 8 0 70858.9 3151.49 11 4 -8 1 4973.48 1287.63 16 4 -8 1 7302.67 1391.74 15 -4 8 -1 7888.32 1976.83 14 -4 8 -1 8708.10 2273.60 13 5 0 -6 469.370 1228.28 2 -5 0 6 1060.20 1486.16 3 -5 0 6-296.964 1211.33 1 5 0 -6 1487.04 1600.07 7 5 0 -5 123658. 4442.04 7 -5 0 5 118749. 3692.61 6 -5 0 5 120295. 3670.99 1 -5 1 6-253.974 1459.24 3 5 -1 -6 666.829 1236.69 2 -5 1 6 852.755 1284.22 1 5 -1 -5 2956.05 1160.50 2 -5 1 5 897.242 1246.50 3 5 -1 -5 1796.85 1230.43 7 -5 1 5 2698.30 1340.24 6 -5 1 5 2195.90 1115.40 1 5 -1 -4 80241.9 3145.39 7 -5 1 4 82082.8 3085.66 6 -5 1 4 82585.5 2875.59 1 5 -2 -6 34624.3 2696.00 4 -5 2 6 33161.3 2338.74 1 5 -2 -5 34061.2 2243.39 7 -5 2 5 39142.5 2368.29 6 5 -2 -4 27512.7 1946.69 7 -5 2 4 27253.7 2029.89 6 -5 2 4 29225.4 2059.72 11 5 -2 -4 30774.5 2175.94 10 5 -2 -3 4941.72 1268.13 10 5 -2 -3 4038.81 1088.35 7 -5 2 3 5723.66 1376.97 6 5 -3 -5 13615.3 1708.36 7 -5 3 5 16462.8 2021.99 6 5 -3 -4 24938.6 1836.99 7 -5 3 4 24484.9 1975.23 6 -5 3 4 24069.5 1928.60 11 5 -3 -4 26199.3 2025.90 10 5 -3 -3 89388.3 2984.24 7 -5 3 3 87080.9 3068.51 6 -5 3 3 91097.5 3108.88 11 5 -3 -3 88786.6 3185.71 10 5 -3 -2 73233.9 2714.47 7 -5 3 2 80736.4 3119.13 11 5 -3 -2 72134.8 2933.28 10 5 -4 -5 3818.86 1327.62 7 5 -4 -4 38605.0 2336.46 10 5 -4 -4 38039.5 2229.53 7 -5 4 4 40870.2 2512.20 6 -5 4 4 41431.9 2445.55 11 5 -4 -3 2326.07 1275.66 10 5 -4 -3 2661.97 1100.89 7 -5 4 3 2731.08 1613.41 6 -5 4 3 2691.02 1450.61 11 5 -4 -2 2931.58 1155.49 10 5 -4 -2 2675.11 962.986 7 -5 4 2 3698.83 1320.20 6 -5 4 2 4481.49 1399.42 11 5 -4 -1 1701.48 1144.23 10 -5 4 1 4475.79 1726.06 11 5 -5 -4 1096.31 1162.34 10 5 -5 -4 1015.37 1077.12 7 -5 5 4 1012.18 1624.06 6 -5 5 4 3084.81 1748.28 11 5 -5 -3 138341. 3936.18 7 -5 5 3 141688. 4056.22 6 -5 5 3 148187. 4422.03 11 5 -5 -3 133806. 4002.35 10 5 -5 -2 2492.10 1177.51 10 -5 5 2 1190.26 1373.47 11 5 -5 -1 151473. 4150.05 15 -5 5 1 156634. 4453.54 11 5 -6 -3 1357.44 1183.39 10 -5 6 3 2057.69 1554.65 6 -5 6 3 357.174 1873.55 11 5 -6 -2 877.457 1107.20 10 -5 6 2 471.786 1501.29 11 5 -6 -1 9747.46 1487.76 10 5 -6 -1 10432.0 1483.69 15 -5 6 1 12360.9 1866.95 14 -5 6 1 10413.5 1811.32 11 5 -6 0 34591.3 1891.53 16 5 -6 0 37403.1 2431.66 15 -5 6 0 38465.6 2761.22 11 5 -6 0 39926.1 2474.50 10 5 -7 -1 24611.8 2103.27 10 5 -7 -1 24557.2 2021.34 15 5 -7 0 12279.5 1554.80 16 5 -7 0 11056.7 1660.61 15 5 -7 0 12128.7 1762.06 10 0 0 0 0.00 0.00 0 TITL MBE_307GPa in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.172956 9.330509 6.382205 90.0000 100.7770 90.0000 ZERR 8.00 0.000827 0.001833 0.000911 0.0000 0.0166 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 91060 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 0.22943(17) 0.94651(10) 0.81355(13) 0.0311(4) Uani 1 1 d . . . . . C1 C -0.1115(17) 0.8605(11) 0.6972(13) 0.029(2) Uani 1 1 d . . . . . H11 H -0.248273 0.932432 0.690057 0.035 Uiso 1 1 calc R U . . . H12 H -0.111371 0.826843 0.553409 0.035 Uiso 1 1 calc R U . . . C2 C -0.1705(17) 0.7370(10) 0.8328(14) 0.029(2) Uani 1 1 d . . . . . H21 H -0.343676 0.700997 0.777787 0.044 Uiso 1 1 calc R U . . . H22 H -0.161643 0.769142 0.976846 0.044 Uiso 1 1 calc R U . . . H23 H -0.043610 0.662278 0.830131 0.044 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 0.0231(9) 0.0387(12) 0.0314(8) -0.0011(3) 0.0049(7) -0.0041(3) C1 0.017(7) 0.045(10) 0.024(6) 0.000(4) -0.004(6) -0.003(4) C2 0.012(7) 0.040(9) 0.032(6) 0.003(4) -0.007(6) 0.001(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' 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 111.2(6) . . ? C2 C1 H11 109.4 . . ? Br1 C1 H11 109.4 . . ? C2 C1 H12 109.4 . . ? Br1 C1 H12 109.4 . . ? 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 1.954(9) . ? C1 C2 1.506(13) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 H21 0.9600 . ? C2 H22 0.9600 . ? C2 H23 0.9600 . ? _cod_database_fobs_code 2109082