#------------------------------------------------------------------------------ #$Date: 2021-06-05 22:01:18 +0300 (Sat, 05 Jun 2021) $ #$Revision: 266105 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707219.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7707219 loop_ _publ_author_name 'Buchner, Magnus R.' 'M\"uller, Matthias' _publ_section_title ; Ethylenediamine complexes of the beryllium halides and pseudo-halides. ; _journal_issue 21 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 7246 _journal_page_last 7255 _journal_paper_doi 10.1039/d1dt01154e _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'C2 H8 Be1 F2 N2' _chemical_formula_sum 'C H4 Be0.5 F N' _chemical_formula_weight 53.56 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-04-07 deposited with the CCDC. 2021-04-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.483(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.7146(4) _cell_length_b 6.1071(3) _cell_length_c 8.9467(5) _cell_measurement_reflns_used 3381 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 156.77 _cell_measurement_theta_min 9.91 _cell_volume 475.27(4) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 5.81 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'STOE STADIVARI' _diffrn_measurement_method 'rotation method, \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0156 _diffrn_reflns_av_unetI/netI 0.0099 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2315 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 78.274 _diffrn_reflns_theta_min 8.872 _diffrn_source 'GeniX 3D HF Cu' _exptl_absorpt_coefficient_mu 1.299 _exptl_absorpt_correction_T_max 0.9255 _exptl_absorpt_correction_T_min 0.1124 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(\m~2~-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.497 _exptl_crystal_description block _exptl_crystal_F_000 224 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.229 _refine_diff_density_min -0.268 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 504 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.134 _refine_ls_R_factor_all 0.0357 _refine_ls_R_factor_gt 0.0330 _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^)+(0.0426P)^2^+0.4818P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0846 _refine_ls_wR_factor_ref 0.0864 _reflns_Friedel_coverage 0.000 _reflns_number_gt 477 _reflns_number_total 504 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01154e2.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 7707219--7707225.cif.' _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C H4 Be0.50 F N' _cod_database_code 7707219 _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_res_file ; TITL 1_a.res in C2/c 2.res created by SHELXL-2018/3 at 11:35:48 on 30-Oct-2018 REM Old TITL 1 in C2/c REM SHELXT solution in C2/c: R1 0.092, Rweak 0.002, Alpha 0.011 REM 0.790 for 49 systematic absences, Orientation as input REM Formula found by SHELXT: C2 Be N2 F2 CELL 1.54178 8.7146 6.1071 8.9467 90.000 93.483 90.000 ZERR 8.000 0.0004 0.0003 0.0005 0.000 0.004 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H BE N F UNIT 8 32 4 8 8 L.S. 10 BOND LIST 4 TEMP -173.15 FMAP 2 HTAB ACTA EQIV $3 -x+1/2, y+1/2, -z+1/2 HTAB N1 F1_$3 EQIV $4 x, -y+1, z+1/2 HTAB N1 F1_$4 PLAN 20 REM EXTI 0.004321 WGHT 0.042600 0.481800 FVAR 1.28664 F1 5 0.367901 0.445271 0.178386 11.00000 0.01888 0.01822 = 0.01551 -0.00366 0.00000 -0.00473 N1 4 0.428815 0.750810 0.387707 11.00000 0.01517 0.01263 = 0.01173 0.00001 -0.00168 -0.00001 C1 1 0.537396 0.920809 0.447973 11.00000 0.01699 0.01668 = 0.01651 -0.00509 -0.00041 -0.00110 BE1 3 0.500000 0.577483 0.250000 10.50000 0.01593 0.01338 = 0.01175 0.00000 -0.00121 0.00000 H1 2 0.402567 0.666857 0.467085 11.00000 0.02783 H2 2 0.342364 0.817250 0.351937 11.00000 0.02077 H3 2 0.578658 1.005642 0.359687 11.00000 0.03099 H4 2 0.625658 0.847176 0.499306 11.00000 0.02629 HKLF 4 REM 1_a.res in C2/c REM wR2 = 0.0864, GooF = S = 1.134, Restrained GooF = 1.134 for all data REM R1 = 0.0330 for 477 Fo > 4sig(Fo) and 0.0357 for all 504 data REM 49 parameters refined using 0 restraints END WGHT 0.0426 0.4818 REM Instructions for potential hydrogen bonds HTAB N1 F1_$4 HTAB N1 F1_$3 REM Highest difference peak 0.229, deepest hole -0.268, 1-sigma level 0.064 Q1 1 0.3764 0.2546 0.1193 11.00000 0.05 0.23 Q2 1 0.3392 0.4248 0.4308 11.00000 0.05 0.22 Q3 1 0.7201 0.9226 0.4004 11.00000 0.05 0.21 Q4 1 0.2727 0.4185 0.2866 11.00000 0.05 0.20 Q5 1 0.4897 1.0861 0.3158 11.00000 0.05 0.19 Q6 1 0.3337 0.4699 0.3840 11.00000 0.05 0.18 Q7 1 0.4751 0.8434 0.4225 11.00000 0.05 0.17 Q8 1 0.4839 0.2537 0.1492 11.00000 0.05 0.17 Q9 1 0.3948 0.7403 0.2990 11.00000 0.05 0.17 Q10 1 0.2796 0.5850 0.4143 11.00000 0.05 0.17 Q11 1 0.3822 0.4216 0.2754 11.00000 0.05 0.16 Q12 1 0.6126 0.7601 0.5536 11.00000 0.05 0.16 Q13 1 0.4663 0.4970 0.0655 11.00000 0.05 0.16 Q14 1 0.7215 1.0651 0.2589 11.00000 0.05 0.16 Q15 1 0.4539 0.4223 0.3582 11.00000 0.05 0.16 Q16 1 0.4822 0.6759 0.5888 11.00000 0.05 0.15 Q17 1 0.3975 0.5039 0.2360 11.00000 0.05 0.15 Q18 1 0.6442 0.9194 0.3597 11.00000 0.05 0.15 Q19 1 0.4371 0.6087 0.3200 11.00000 0.05 0.15 Q20 1 0.5000 1.0000 0.5000 10.50000 0.05 0.15 ; _shelx_res_checksum 99345 _shelx_hkl_file ; -5 -5 3 251.77 3.50 -6 -4 3 861.01 6.50 -5 -5 4 86.29 2.40 -6 -4 7 3.40 1.00 -5 -5 5 456.15 4.10 -6 -4 4 179.58 3.00 -6 -4 5 359.06 4.00 -6 -4 6 76.29 2.00 -6 -2 8 171.78 2.30 -5 -3 9 39.70 1.20 -6 -2 7 5.20 1.50 -6 -2 6 0.20 1.60 -3 -5 4 100.79 2.60 -3 -5 7 8.40 1.20 -4 -4 8 11.80 1.50 -3 -5 5 0.00 1.60 -3 -5 6 1.30 1.40 -3 -3 10 11.10 1.00 -5 -3 7 36.80 1.60 -4 -4 7 201.98 3.20 -5 -3 6 2.10 1.40 -4 -4 6 44.40 2.00 -2 -4 9 269.57 2.80 -1 -5 6 -1.20 1.50 -3 -3 9 137.79 2.80 -2 -4 8 5.70 1.80 -4 -2 8 554.64 5.40 5 1 7 328.67 6.90 5 3 6 78.99 4.70 3 3 5 1542.15 12.90 2 2 5 161.48 4.20 3 1 6 534.75 7.60 4 2 6 1351.06 12.70 4 4 3 51.09 3.70 5 3 5 1.90 4.00 6 4 3 496.65 8.40 3 3 4 14.30 3.80 5 1 6 1060.79 11.40 2 2 4 2.20 2.00 4 2 5 341.47 7.10 3 1 5 184.48 5.10 5 3 4 129.29 5.00 7 1 5 64.29 5.10 2 2 3 1713.83 10.30 4 0 5 -0.10 3.50 5 1 5 210.48 5.50 5 3 3 661.63 9.30 4 2 4 886.71 9.40 6 0 5 0.30 3.30 3 1 4 793.82 7.80 3 3 1 101.39 3.00 4 2 3 97.89 3.30 5 1 4 449.26 7.10 6 2 3 252.47 6.70 4 0 4 1313.97 10.10 5 3 1 32.20 3.90 6 0 4 3700.53 19.60 3 1 3 833.92 7.10 7 3 0 215.88 5.80 7 1 3 296.57 6.90 8 0 3 -1.80 3.10 4 2 2 3246.88 15.10 5 3 0 50.29 3.30 6 2 2 30.70 4.20 5 1 3 349.87 5.90 7 -1 3 309.77 6.20 6 0 3 -1.50 2.50 7 1 2 1379.86 12.50 4 2 1 2248.97 11.90 5 1 2 1524.05 10.70 8 2 -2 215.48 6.00 6 2 0 1005.70 9.60 7 -1 2 1348.47 12.00 7 1 1 666.73 8.70 4 2 0 213.78 4.10 5 1 1 25.80 2.40 6 2 -1 8.90 2.60 7 1 0 990.90 10.50 5 -1 2 1491.15 10.00 8 0 0 108.29 4.50 9 -1 -1 13.50 3.90 6 2 -2 6.00 2.50 7 -1 1 671.83 8.40 6 0 1 0.90 2.20 -7 -3 -4 1.50 1.40 -10 0 -3 0.80 1.60 -9 -3 -2 13.20 2.20 -10 -2 -2 8.30 1.60 -9 -3 -1 39.20 2.50 -10 -2 -1 327.47 4.20 -8 0 -4 359.76 5.90 -9 -3 0 5.40 2.40 -9 -1 -3 171.68 4.50 -8 -2 -3 10.10 2.80 -10 0 -2 434.96 4.90 -7 -3 -2 109.69 4.00 -9 -3 1 1.60 1.60 -10 -2 1 0.90 2.10 -10 -2 2 1.00 1.90 -9 -1 -2 12.70 3.00 -8 -2 -2 63.59 3.40 -8 0 -3 -3.60 2.80 -8 -2 -1 14.70 3.40 -10 0 0 176.78 4.20 -9 -1 -1 316.37 5.60 -10 2 1 -0.20 1.90 -8 0 -2 8.20 3.10 -9 1 -1 317.87 5.70 -8 -2 0 855.31 9.50 -10 0 1 -3.00 2.30 -9 -1 0 262.47 5.20 -10 2 2 1.60 2.00 -10 0 2 1198.88 8.50 -9 -1 1 15.00 3.00 -9 -1 6 -0.20 0.90 -8 -2 1 283.97 5.70 -10 0 3 -2.50 2.60 -10 2 3 38.10 2.20 -9 1 0 260.17 5.30 -8 -2 2 193.48 5.00 -10 0 4 74.79 2.50 -9 -1 2 141.09 4.10 -8 -2 3 -1.50 2.30 -9 -1 3 59.39 2.90 -9 -1 4 723.73 7.10 -9 3 4 63.99 2.20 -9 3 5 0.40 1.20 -9 3 5 1.00 0.70 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33.50 0.90 -9 -1 3 58.29 1.70 -9 -1 6 0.80 0.80 -8 -2 1 258.57 3.60 -9 -1 5 66.99 1.80 -8 -2 2 178.98 2.90 -8 0 6 60.49 1.60 -8 -2 3 1.00 1.40 -8 -2 7 22.70 1.20 -8 0 5 -0.10 1.00 -7 -3 8 15.60 0.90 -8 -2 4 96.19 2.10 -8 -2 5 103.79 2.20 -8 -2 6 55.39 1.50 -7 -3 3 60.59 2.10 -7 -3 7 1012.20 4.60 -7 -1 8 1.60 1.10 -7 -3 4 16.70 1.40 -6 -4 4 158.58 2.60 -6 -4 7 2.60 1.10 -7 -3 5 135.69 2.30 -7 -3 6 72.39 1.60 -6 -4 5 340.77 3.40 -6 -4 6 75.09 1.70 -7 -1 7 1.40 0.90 -7 -1 6 457.05 4.20 -6 -2 8 174.88 2.60 -6 0 7 0.60 1.40 -5 -3 9 40.40 1.20 -6 -2 7 6.40 1.40 -6 -2 6 0.60 1.30 -5 -3 8 42.30 1.70 -5 -1 9 308.07 3.00 -4 -4 8 13.30 1.20 -3 -3 10 10.80 1.20 -5 -3 7 34.00 1.80 -4 -4 7 196.68 2.90 -5 -3 6 2.00 1.40 -5 -1 8 799.32 5.60 -4 -4 5 68.79 2.10 -4 -4 6 39.80 2.00 -2 -4 9 269.57 2.60 -4 -2 9 3.80 1.20 -3 -1 10 75.89 1.90 -1 -1 11 4.30 0.60 -3 -3 9 134.79 2.50 -4 -2 8 561.34 5.40 -2 -4 8 4.80 1.60 -3 -3 8 15.80 1.90 -2 -2 10 63.09 1.90 -1 -3 10 42.20 1.50 -3 -1 9 221.88 3.30 -2 -4 7 61.89 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3 6 31.30 2.50 6 0 8 68.39 2.50 4 2 7 -0.90 3.10 6 2 7 177.78 4.10 8 0 7 -0.80 1.50 8 2 6 195.88 3.40 7 3 5 1.70 2.50 7 1 7 81.39 2.90 5 3 5 -0.20 3.30 7 3 4 4.40 2.50 6 0 7 1.60 2.70 6 2 6 122.89 3.80 9 1 5 276.17 3.70 7 1 6 10.30 2.80 8 0 6 526.45 5.30 10 0 4 24.00 1.90 8 2 4 186.58 3.90 9 -1 5 251.97 3.40 7 -1 6 11.40 2.50 9 1 4 308.77 4.40 7 1 5 53.89 3.10 8 2 3 5.50 2.70 8 2 2 59.39 2.90 9 -1 4 293.87 4.00 7 -1 5 54.49 2.90 10 0 2 426.36 4.70 8 0 4 365.76 5.40 9 1 2 11.10 2.70 10 -2 2 10.60 1.90 8 -2 4 172.38 3.50 9 -1 3 170.48 3.70 8 0 3 -0.90 1.90 9 -3 2 14.70 1.60 10 -2 1 321.37 3.70 8 -2 3 7.40 2.20 9 -1 2 13.30 2.70 10 0 -1 0.90 2.00 9 -3 1 43.40 2.50 10 -2 0 22.10 1.90 8 -2 2 66.29 3.50 9 -1 1 314.37 5.00 10 -2 -1 2.50 2.40 10 -2 -4 74.99 2.00 7 -3 2 118.59 4.00 9 -3 0 5.90 2.60 10 -2 -3 41.80 2.30 10 -2 -2 -0.40 1.60 8 -4 0 108.79 3.30 9 -3 -1 1.60 2.10 9 -1 -1 14.30 2.70 8 0 5 1.20 1.10 10 -2 3 10.80 0.70 9 -3 4 41.80 0.90 8 0 3 0.90 1.10 9 -3 3 278.57 2.00 9 -3 0 2.50 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104.59 3.80 -3 -5 -4 61.29 3.00 -2 -6 0 652.73 7.00 -7 -5 -3 61.39 2.10 -6 -6 -1 56.69 2.20 -6 -6 2 -0.10 0.90 -5 -5 -4 9.60 2.00 -4 -6 -2 4.20 1.90 -4 -6 -1 200.78 3.90 -4 -6 0 1.90 2.00 -4 -6 1 238.68 3.90 -8 -4 -3 3.30 1.40 -7 -5 -2 128.89 2.90 -6 -4 -4 46.70 2.40 -8 -4 -2 27.60 2.00 -7 -5 3 199.68 2.70 -7 -5 0 30.70 2.00 -9 -3 -2 17.70 1.20 -7 -5 1 86.39 2.70 -7 -5 2 13.90 1.50 -5 -5 2 4.40 2.10 -7 -3 -3 141.49 3.30 -5 -5 1 161.48 3.60 -10 -2 -1 326.07 2.70 -10 0 4 72.89 1.70 -9 -3 4 64.99 2.00 -8 -2 0 813.12 7.20 -8 -2 1 273.87 4.40 -9 -1 7 0.90 1.10 -9 -1 3 56.59 2.30 -8 -2 2 179.18 3.50 -9 -1 5 66.19 2.30 -9 -1 6 1.40 1.10 -8 -2 3 1.20 1.30 -7 -3 3 68.29 2.60 -7 -3 7 997.00 5.10 -8 -2 4 105.59 2.80 -8 -2 7 23.30 1.40 -7 -3 4 16.00 2.20 -7 -3 6 76.89 2.00 -8 0 3 0.80 1.50 -7 -1 9 4.90 1.20 -8 0 4 33.60 2.10 -8 0 5 0.90 1.60 -8 0 6 66.29 2.40 -6 -2 9 27.30 1.20 -7 -1 8 1.50 1.60 -7 1 8 1.40 1.10 -7 -1 5 164.28 3.30 -7 -1 6 491.25 5.30 -7 -1 7 3.00 1.20 -6 -2 8 172.78 2.70 -5 -3 6 3.80 1.90 -7 1 5 162.88 3.20 -7 1 6 482.85 5.00 -7 1 7 1.00 1.20 -6 -2 7 4.70 2.00 -5 -1 10 181.88 2.30 -6 -2 6 1.90 1.60 -6 0 9 -0.90 1.30 -6 0 8 160.08 3.20 -4 -2 9 5.00 1.50 -5 -1 9 323.67 3.80 -6 0 7 -0.40 1.40 -3 1 11 54.59 1.30 -5 -1 8 793.12 6.60 -4 -2 8 499.65 5.50 -4 0 10 74.29 2.10 -1 -1 11 3.50 0.70 -3 -1 10 75.69 2.30 -4 2 9 4.70 1.60 -2 0 11 0.20 1.20 -4 0 9 0.90 1.70 -4 2 8 566.44 5.80 -3 1 10 81.59 2.40 -1 3 10 38.90 1.30 -4 0 8 2.80 2.00 -2 2 10 68.69 2.50 -1 -1 10 387.76 4.60 -3 1 9 235.58 4.30 -2 0 10 307.37 4.20 1 1 11 189.28 2.70 1 3 10 28.20 1.80 -2 0 9 0.50 2.20 -1 -1 9 29.70 2.80 4 0 10 288.97 2.90 -6 -4 -4 42.30 2.40 -4 -4 -5 311.17 5.00 -5 -5 -4 10.60 2.00 -7 -5 -2 125.69 2.50 -4 -6 -3 0.90 2.00 -3 -7 -1 1.10 1.60 -2 -6 -3 349.67 5.10 -3 -5 -4 57.29 2.90 -3 -7 0 130.29 2.70 -6 -6 -1 60.79 2.20 -6 -4 -3 470.45 6.00 -3 -7 1 61.19 2.00 -7 -5 -1 853.71 6.00 -3 -7 2 46.70 1.50 -6 -6 0 25.60 2.20 -6 -4 -2 191.38 4.20 -5 -5 -2 93.79 2.90 -4 -6 -1 201.38 3.80 -2 -6 -1 100.89 3.10 -7 -5 0 35.20 1.90 -6 -6 1 1.40 1.60 -6 -6 4 -1.80 1.30 -4 -6 0 0.20 1.70 -2 -6 0 608.64 6.30 -5 -5 -1 2.90 1.50 -6 -4 -1 9.10 1.90 -4 -6 1 220.68 3.70 -2 -6 1 32.30 2.50 -7 -5 2 16.30 1.90 -5 -5 0 8.00 2.00 -8 -4 3 3.30 1.40 -7 -5 5 346.17 2.80 -2 -6 2 30.20 2.00 -4 -6 4 21.40 1.90 -4 -6 5 34.30 1.40 -5 -5 1 165.68 3.80 -5 -5 2 4.80 1.50 -5 -5 7 51.19 1.30 -5 -5 3 247.88 3.70 -5 -5 4 95.79 2.30 -5 -5 5 434.46 4.00 -5 -5 6 23.30 1.40 -3 -5 7 11.20 1.30 -7 -3 3 62.29 2.20 -6 -4 4 153.98 2.80 -6 -4 7 3.10 1.00 -3 -5 5 0.50 1.50 -3 -5 6 0.40 1.20 -7 -3 4 15.50 1.50 -6 -4 5 325.57 3.60 -7 -3 5 128.39 2.40 -7 -3 6 66.19 1.80 -2 -4 8 1.70 0.70 -7 -1 8 1.10 0.70 -7 -1 7 1.40 0.60 -4 -2 10 125.19 1.50 -5 -3 6 0.50 0.90 9 -3 -1 3.90 1.60 9 1 -5 66.49 2.30 9 1 -2 138.69 3.90 10 0 -3 -2.20 1.80 9 -1 0 251.37 4.70 9 1 -4 732.33 6.70 9 1 -3 58.99 3.20 10 -2 -4 78.59 2.10 10 -2 -3 37.80 2.20 9 -3 -2 56.49 2.30 9 -1 -1 15.00 2.20 8 -2 0 860.81 8.50 9 -3 -3 459.05 4.70 9 -1 -2 143.99 3.80 8 0 -7 0.70 1.60 9 -3 -4 65.19 2.30 9 -1 -3 55.59 3.20 9 -1 -4 707.13 6.90 8 -4 -4 156.58 2.50 8 -2 -1 273.97 5.10 8 0 -6 74.39 2.90 8 -2 -2 178.48 4.20 8 0 -4 34.90 3.20 7 -3 -8 16.60 1.40 8 -2 -3 0.60 2.10 7 -1 -8 0.10 1.60 8 -2 -6 55.99 2.30 7 -3 -2 7.40 2.20 8 -2 -5 103.79 2.80 8 -2 -4 95.89 2.90 6 -2 -9 26.00 1.50 7 -3 -7 955.70 6.00 7 -3 -3 62.79 3.00 7 -3 -5 128.19 3.20 7 -3 -4 15.30 2.20 7 -1 -6 429.96 5.50 6 -4 -7 1.50 1.30 4 -2 -10 148.09 2.00 6 -4 -4 157.68 3.80 5 -3 -9 39.50 1.70 6 -4 -6 74.29 2.40 6 -4 -5 333.67 4.80 4 -4 -9 2.20 1.10 6 -2 -7 7.40 1.60 3 -3 -10 11.60 1.60 5 -1 -8 809.32 7.80 6 -2 -6 -0.30 2.80 5 -3 -8 44.70 2.40 -1 -5 -7 421.86 5.50 -1 -3 -8 0.50 2.50 0 -4 -7 1197.08 10.10 1 -5 -5 58.49 3.20 -2 -6 -5 68.19 2.70 -1 -5 -6 1.20 1.60 -5 -5 -6 170.68 2.90 -5 -3 -7 12.20 2.20 -4 -4 -7 3.60 2.00 -3 -5 -6 43.50 2.40 -3 -3 -7 474.55 7.10 -6 -4 -6 104.29 3.20 -2 -6 -3 391.16 5.60 -3 -5 -5 33.60 2.80 -6 -6 -2 98.79 2.50 -4 -6 -3 3.10 2.00 -8 -4 -4 18.00 2.00 -5 -3 -6 76.39 3.70 -4 -6 -2 4.80 2.00 -7 -3 -5 0.10 1.60 -9 -3 -3 180.18 1.50 -5 -3 -5 -0.90 0.70 -8 0 4 37.30 3.30 -8 0 5 0.10 2.30 -8 2 2 183.08 4.40 -8 2 7 20.00 2.10 -8 2 3 0.00 1.90 -7 3 8 16.70 1.30 -8 2 6 51.19 2.10 -7 1 8 2.30 1.40 -7 1 7 1.90 2.00 -7 3 3 59.59 3.20 -7 3 7 969.30 5.90 -7 1 6 426.86 5.50 -7 3 4 15.80 2.00 -7 3 5 136.49 3.40 -7 3 6 71.29 2.60 -6 4 7 2.80 1.50 -6 4 4 173.98 4.20 -5 1 9 282.67 3.70 -5 5 5 438.56 4.70 -5 5 6 21.20 1.70 -6 4 6 76.59 2.70 -4 4 9 0.20 1.20 -6 2 7 5.60 1.70 -6 2 6 1.10 2.50 -5 1 8 807.22 7.60 -3 3 10 11.10 1.50 -3 5 8 143.39 2.50 -5 3 8 42.80 2.10 -4 2 9 3.20 1.60 -4 4 8 11.20 1.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 1525 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 F1 F 0.36790(8) 0.44527(12) 0.17839(8) 0.0176(3) Uani 1 1 d . . . . . N1 N 0.42881(11) 0.75081(17) 0.38771(11) 0.0133(3) Uani 1 1 d . . . . . C1 C 0.53740(14) 0.9208(2) 0.44797(14) 0.0168(3) Uani 1 1 d . . . . . Be1 Be 0.500000 0.5775(4) 0.250000 0.0138(5) Uani 1 2 d S T P . . H1 H 0.403(2) 0.667(3) 0.467(2) 0.028(4) Uiso 1 1 d . . . . . H2 H 0.342(2) 0.817(3) 0.3519(18) 0.021(4) Uiso 1 1 d . . . . . H3 H 0.579(2) 1.006(3) 0.360(2) 0.031(5) Uiso 1 1 d . . . . . H4 H 0.626(2) 0.847(3) 0.499(2) 0.026(4) Uiso 1 1 d . . . . . 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 F1 0.0189(4) 0.0182(5) 0.0155(4) -0.0037(3) 0.0000(3) -0.0047(3) N1 0.0152(5) 0.0126(5) 0.0117(5) 0.0000(4) -0.0017(4) 0.0000(4) C1 0.0170(6) 0.0167(6) 0.0165(6) -0.0051(5) -0.0004(5) -0.0011(5) Be1 0.0159(10) 0.0134(10) 0.0117(10) 0.000 -0.0012(8) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 '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 C1 N1 Be1 115.45(9) . . ? N1 C1 C1 112.39(13) . 5_676 ? F1 Be1 F1 115.63(15) 2_655 . ? F1 Be1 N1 108.33(4) 2_655 . ? F1 Be1 N1 108.92(4) . . ? F1 Be1 N1 108.93(4) 2_655 2_655 ? F1 Be1 N1 108.33(4) . 2_655 ? N1 Be1 N1 106.31(13) . 2_655 ? 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 F1 Be1 1.5159(13) . ? N1 C1 1.4839(15) . ? N1 Be1 1.7652(17) . ? C1 C1 1.517(2) 5_676 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1 H2 F1 0.897(18) 1.996(18) 2.8741(13) 165.9(15) 4 yes N1 H1 F1 0.916(19) 2.050(19) 2.9405(12) 163.6(17) 6_566 yes