#------------------------------------------------------------------------------ #$Date: 2021-05-07 08:37:35 +0300 (Fri, 07 May 2021) $ #$Revision: 265038 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022370.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_2022370 loop_ _publ_author_name 'Roy, Monalisa' 'Li, Keyao' 'Nisar, Madiha' 'Wong, Lawrence W.-Y.' 'Sung, Herman H.-Y.' 'Haynes, Richard K.' 'Williams, Ian D.' _publ_section_title ; Varying degrees of homostructurality in a series of cocrystals of antimalarial drug 11-azaartemisinin with salicylic acids ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229621004460 _journal_volume 77 _journal_year 2021 _chemical_formula_moiety 'C7 H5 Br O3' _chemical_formula_sum 'C7 H5 Br O3' _chemical_formula_weight 217.02 _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 mixed _atom_sites_solution_primary direct _audit_creation_date 2020-04-29 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 97.320(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.8053(2) _cell_length_b 14.6610(8) _cell_length_c 12.9396(7) _cell_measurement_reflns_used 913 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 72.2860 _cell_measurement_theta_min 6.8760 _cell_volume 716.01(7) _computing_cell_refinement 'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.1788 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.951 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 103.00 160.00 1.00 3.00 -- 104.18 77.00 -30.00 57 2 \w -52.00 -14.00 1.00 1.00 -- -40.20 -37.00 60.00 38 3 \w -114.00 -58.00 1.00 1.00 -- -40.20 -37.00 60.00 56 4 \w 12.00 57.00 1.00 1.00 -- 40.20 57.00-180.00 45 5 \w 58.00 105.00 1.00 1.00 -- 40.20 57.00-180.00 47 6 \w 33.00 102.00 1.00 3.00 -- 104.18-111.00 90.00 69 7 \w 109.00 176.00 1.00 3.00 -- 104.18 77.00 90.00 67 8 \w 46.00 121.00 1.00 3.00 -- 104.18 -45.00 30.00 75 ; _diffrn_measurement_device 'kappa diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.3249518000 _diffrn_orient_matrix_UB_12 0.0094537000 _diffrn_orient_matrix_UB_13 -0.0591250000 _diffrn_orient_matrix_UB_21 0.2411295000 _diffrn_orient_matrix_UB_22 -0.0348564000 _diffrn_orient_matrix_UB_23 0.0967109000 _diffrn_orient_matrix_UB_31 -0.0541329000 _diffrn_orient_matrix_UB_32 -0.0986421000 _diffrn_orient_matrix_UB_33 -0.0398579000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0350 _diffrn_reflns_av_unetI/netI 0.0557 _diffrn_reflns_Laue_measured_fraction_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.951 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 2212 _diffrn_reflns_point_group_measured_fraction_full 0.987 _diffrn_reflns_point_group_measured_fraction_max 0.951 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.303 _diffrn_reflns_theta_min 6.900 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_current 0.80 _diffrn_source_power 0.040 _diffrn_source_target Cu _diffrn_source_type 'SuperNova (Cu) X-ray Source' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 7.455 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.65868 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.013 _exptl_crystal_description needle _exptl_crystal_F_000 424 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.028 _refine_diff_density_min -0.774 _refine_diff_density_rms 0.143 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 108 _refine_ls_number_reflns 1345 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0485 _refine_ls_R_factor_gt 0.0404 _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^)+(0.0626P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1027 _refine_ls_wR_factor_ref 0.1103 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1147 _reflns_number_total 1345 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dv3004sup9.txt _cod_data_source_block mona39cult _cod_original_cell_volume 716.02(7) _cod_database_code 2022370 _shelx_shelxl_version_number 2014/7 _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_max 0.865 _shelx_estimated_absorpt_t_min 0.587 _diffrn_oxdiff_digest_frames ; 017761e0a5a2d86baf08def9d8b4d3e99500028c205 ; _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C6(H6), C5(H5), C3(H3A) ; _shelx_res_file ; mona39cult.res created by SHELXL-2014/7 TITL mona39CuLT in P21/n #14 REM reset to P21/n #14 CELL 1.54184 3.805342 14.660951 12.93961 90 97.3199 90 ZERR 4 0.000242 0.000803 0.000694 0 0.0062 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Br O UNIT 28 20 4 12 EQIV $1 2-X,-Y,-Z L.S. 10 PLAN 20 SIZE 0.02 0.03 0.08 TEMP -173 HTAB O2 O1_$1 HTAB O3 O1 BOND fmap 2 53 acta REM REM REM WGHT 0.062600 FVAR 5.66950 BR1 3 0.186315 0.477153 0.166128 11.00000 0.02197 0.00857 = 0.02130 -0.00240 0.00198 0.00190 O3 4 0.700271 0.155565 0.247819 11.00000 0.03925 0.01136 = 0.01361 0.00269 0.00254 0.00643 O1 4 0.886294 0.053830 0.098753 11.00000 0.03932 0.00874 = 0.01901 0.00279 0.00505 0.00820 O2 4 0.800704 0.104208 -0.065451 11.00000 0.03876 0.01124 = 0.01253 -0.00121 0.00093 0.00616 C6 1 0.518403 0.266731 -0.009400 11.00000 0.02255 0.01166 = 0.01413 -0.00082 -0.00037 0.00333 AFIX 43 H6 2 0.537896 0.255618 -0.080776 11.00000 -1.20000 AFIX 0 C2 1 0.596653 0.215894 0.170831 11.00000 0.01978 0.01122 = 0.01562 0.00428 0.00010 0.00027 C4 1 0.358280 0.363521 0.124620 11.00000 0.02038 0.00834 = 0.02194 -0.00459 0.00214 -0.00256 C5 1 0.382718 0.348736 0.019590 11.00000 0.01837 0.01194 = 0.01817 0.00068 -0.00259 0.00005 AFIX 43 H5 2 0.307759 0.394030 -0.030952 11.00000 -1.20000 AFIX 0 C3 1 0.460814 0.298836 0.200859 11.00000 0.02333 0.01144 = 0.01556 -0.00170 0.00049 -0.00116 AFIX 43 H3A 2 0.439006 0.310760 0.271925 11.00000 -1.20000 AFIX 0 C1 1 0.628624 0.199138 0.065244 11.00000 0.02123 0.01150 = 0.01487 -0.00081 0.00196 -0.00217 C7 1 0.780192 0.113661 0.034012 11.00000 0.02160 0.01261 = 0.01886 -0.00035 0.00386 -0.00143 H2 2 0.865680 0.053884 -0.072524 11.00000 0.04128 H3 2 0.764336 0.110784 0.214867 11.00000 0.07299 HKLF 4 REM mona39CuLT in P21/n #14 REM R1 = 0.0404 for 1147 Fo > 4sig(Fo) and 0.0485 for all 1345 data REM 108 parameters refined using 0 restraints END WGHT 0.0630 0.0000 REM Highest difference peak 1.028, deepest hole -0.774, 1-sigma level 0.143 Q1 1 -0.0390 0.4780 0.1520 11.00000 0.05 1.03 Q2 1 0.4005 0.4789 0.1825 11.00000 0.05 0.92 Q3 1 -0.0451 0.4727 0.2145 11.00000 0.05 0.80 Q4 1 0.4364 0.4778 0.1126 11.00000 0.05 0.67 Q5 1 -0.2714 0.4768 0.1047 11.00000 0.05 0.66 Q6 1 0.6827 0.4677 0.1557 11.00000 0.05 0.65 Q7 1 0.0864 0.5153 0.2395 11.00000 0.05 0.50 Q8 1 0.0861 0.4782 0.0756 11.00000 0.05 0.47 Q9 1 0.0133 0.5228 0.0998 11.00000 0.05 0.46 Q10 1 0.6282 0.0186 -0.1944 11.00000 0.05 0.42 Q11 1 0.4753 0.4769 -0.0315 11.00000 0.05 0.39 Q12 1 0.1925 0.4782 -0.0412 11.00000 0.05 0.39 Q13 1 0.3251 0.3869 -0.0777 11.00000 0.05 0.39 Q14 1 0.6223 0.3522 0.0646 11.00000 0.05 0.38 Q15 1 0.5273 0.2968 0.3046 11.00000 0.05 0.38 Q16 1 0.3895 0.1578 0.2141 11.00000 0.05 0.38 Q17 1 0.2028 0.4649 0.0930 11.00000 0.05 0.38 Q18 1 0.0894 0.4430 0.2370 11.00000 0.05 0.36 Q19 1 0.7932 0.2433 -0.0619 11.00000 0.05 0.36 Q20 1 0.8649 0.3224 0.3017 11.00000 0.05 0.35 ; _shelx_res_checksum 60498 _shelx_hkl_file ; 0 0 -1 22.4835 118.624 2 0 0 -2 6535.27 644.716 2 0 0 -2 6973.07 536.177 4 0 0 -3 88.5302 239.144 4 0 0 -3-25.2498 260.282 2 0 0 -4 22477.6 1378.17 4 0 0 -4 21597.4 1686.75 2 0 0 -5-72.8990 392.013 2 0 0 -5 153.453 256.270 4 0 0 -6 128250. 3587.06 4 0 0 -6 137050. 5045.85 2 0 0 -7 382.599 492.840 2 0 0 -9-552.840 489.425 9 0 0 -9 32.5406 414.469 7 0 0 -10 35676.3 2656.06 7 0 0 -10 39380.1 2812.04 9 0 0 -11 158.302 432.680 7 0 0 -12 121741. 5480.39 7 0 0 -13 763.364 598.596 7 0 0 -14 17251.6 1924.27 7 0 0 -15-76.4542 270.393 7 0 -1 -2 178092. 2358.88 2 0 1 -2 178408. 4117.94 2 0 1 -3 504498. 7988.73 2 0 -1 -3 489793. 5436.57 2 0 -1 -3 498042. 3755.99 5 0 -1 -4 29195.6 1073.71 5 0 1 -4 32022.6 2296.99 2 0 1 -4 30129.3 1942.95 4 0 -1 -4 30767.8 1665.08 2 0 -1 -5 180622. 4584.94 2 0 1 -5 183606. 5162.29 4 0 1 -5 179824. 5985.76 2 0 -1 -5 177990. 2722.41 5 0 1 -6 3623.17 966.670 2 0 1 -6 3740.47 877.333 4 0 1 -7 158268. 6510.50 2 0 1 -8 6225.25 1342.73 2 0 -1 -9 109640. 4166.83 9 0 -1 -9 104014. 4088.37 7 0 1 -9 104296. 4013.47 9 0 -1 -10 231.733 445.665 9 0 -1 -10 1048.03 623.023 7 0 1 -10 252.734 525.234 7 0 -1 -11 17774.1 2024.24 7 0 1 -11 19502.9 2210.52 7 0 1 -12 1711.39 805.547 7 0 -1 -12 1687.65 708.603 7 0 1 -13 13467.7 1876.00 7 0 -1 -13 13355.3 1822.41 7 0 -1 -14 545.654 558.078 7 0 1 -14 702.346 642.073 7 0 -1 -15 29941.0 1982.04 7 0 1 -15 30908.9 2066.23 7 0 2 1 8017.36 442.905 2 0 2 -2 55042.6 2727.61 2 0 2 -3 17781.1 1782.50 2 0 -2 -3 19958.7 658.704 3 0 -2 -4 267873. 3592.04 3 0 2 -4 262663. 7294.26 2 0 2 -5 62821.2 3621.29 4 0 -2 -5 64521.1 2142.94 3 0 2 -5 68494.6 4089.43 2 0 2 -6 117637. 5754.10 2 0 2 -6 109891. 4985.63 4 0 2 -7 37990.3 3028.65 4 0 2 -7 37571.7 3525.42 2 0 2 -8 39028.4 3766.02 2 0 -2 -9 4344.60 952.912 9 0 -2 -9 2849.15 753.575 7 0 -2 -10 26077.6 2252.91 7 0 -2 -10 25823.8 2336.38 9 0 2 -11 1319.99 803.551 7 0 -2 -11 319.309 452.501 7 0 2 -12 64522.9 4223.01 7 0 -2 -12 59650.9 3688.80 7 0 2 -13 1590.41 799.969 7 0 -2 -13 2004.90 793.930 7 0 2 -14 19457.2 2067.77 7 0 -2 -14 16195.4 1746.57 7 0 2 -15 1960.89 597.172 7 0 -2 -15 1058.17 434.976 7 0 3 0-35.3772 320.213 2 0 3 1 56471.9 1644.33 2 0 3 -1 55144.6 2749.14 2 0 3 -2 52568.1 3125.05 2 0 3 -3 319826. 8255.13 2 0 3 -4 22310.3 2406.58 2 0 3 -5 50048.9 3814.23 2 0 3 -5 49527.1 3790.98 4 0 3 -6 16387.2 2285.69 4 0 3 -6 16533.4 2367.68 2 0 3 -7 14191.2 2104.75 4 0 3 -7 13957.8 2399.11 2 0 3 -8 23258.3 3149.46 2 0 -3 -9 238509. 6287.79 7 0 -3 -9 233321. 6281.34 9 0 3 -9 240837. 10299.6 2 0 -3 -10 980.969 755.275 9 0 -3 -10 1483.67 651.094 7 0 3 -11 8314.63 1588.65 7 0 -3 -11 6813.91 1278.55 7 0 3 -12 9349.14 1714.30 7 0 -3 -12 9420.23 1509.18 7 0 3 -13 32030.9 2907.94 7 0 -3 -13 28879.8 2476.68 7 0 3 -14 24601.6 2233.63 7 0 -3 -14 22241.0 1916.02 7 0 3 -15 45908.1 2367.33 7 0 -3 -15 43036.3 2075.68 7 0 4 0 97604.4 3444.07 2 0 4 1 120054. 2995.61 2 0 4 -1 114871. 4464.20 2 0 4 -2 116595. 5086.89 2 0 4 -3 2445.41 974.669 2 0 4 -4 129966. 6249.26 2 0 4 -5 19098.6 2643.59 2 0 4 -5 17462.2 2437.94 4 0 4 -6 326304. 11109.1 2 0 4 -6 318580. 10599.2 4 0 4 -7 53414.9 4818.97 2 0 4 -7 58438.9 4692.34 4 0 4 -8 49919.5 4384.04 4 0 4 -8 44444.5 4536.24 2 0 -4 -9 1507.98 676.874 7 0 -4 -9 1490.25 599.636 9 0 4 -9 2797.43 1230.33 2 0 -4 -10 2390.09 855.618 7 0 -4 -10 1462.14 804.844 9 0 -4 -11 102555. 4657.53 7 0 4 -12 88118.9 4950.39 7 0 -4 -12 77669.1 4068.61 7 0 4 -13 10581.4 1731.41 7 0 -4 -13 10584.0 1431.90 7 0 4 -14 2681.26 824.609 7 0 -4 -14 2161.26 643.176 7 0 4 -15 1374.87 389.354 7 0 -4 -15 1176.08 340.733 7 0 5 0 352.124 509.539 2 0 5 -1 154889. 5689.07 2 0 5 1 152160. 3961.29 2 0 5 -2 151438. 6325.54 2 0 5 -3 107670. 5802.01 2 0 5 -4 132642. 6978.99 2 0 5 -5 68741.7 5348.69 4 0 5 -5 71280.1 5264.22 2 0 5 -6 5313.34 1591.47 4 0 5 -6 4378.81 1546.83 2 0 5 -7 12217.0 2430.52 4 0 5 -7 13829.6 2690.68 2 0 -5 8 13771.3 1371.69 8 0 -5 -8 12188.0 1285.74 9 0 -5 -8 17320.6 1640.68 7 0 5 -8 14806.8 2572.19 4 0 5 -8 15100.5 2806.61 2 0 -5 -9 56824.9 3160.82 9 0 -5 9 66448.2 3195.34 8 0 -5 -9 62783.6 3446.34 7 0 5 -9 63782.2 5870.92 2 0 -5 -10 95548.8 4388.65 7 0 -5 -10 90576.4 4286.02 9 0 -5 -11 9604.78 1511.64 7 0 -5 -12 246.181 391.475 7 0 5 -12-206.038 654.317 7 0 5 -13 5760.54 1237.69 7 0 -5 -13 7441.86 1163.71 7 0 -5 -14 15297.8 1330.10 7 0 5 -14 15390.2 1594.70 7 0 5 -15 16315.7 1238.78 7 0 6 0 147002. 5177.29 2 0 6 -1 96887.6 4835.65 2 0 6 1 98411.1 3627.40 2 0 6 -2 173964. 7247.96 2 0 6 -3 137115. 7075.22 2 0 6 -4 5406.43 1688.01 2 0 6 -5 89036.0 6305.59 4 0 6 -5 87510.7 6185.76 2 0 6 -6 78253.2 6121.27 2 0 6 -6 71802.5 5866.97 4 0 6 -7 103066. 7392.53 4 0 6 -7 108788. 7472.30 2 0 6 -8 1455.51 960.493 2 0 -6 8-103.559 309.962 8 0 -6 -8 1101.20 545.400 9 0 -6 -8 528.809 311.114 7 0 6 -8 868.206 607.424 4 0 -6 -9 2506.95 849.984 7 0 -6 -9 1736.63 844.080 9 0 -6 9 2324.36 739.389 8 0 -6 10 33058.4 2495.60 8 0 -6 -10 28798.9 2371.58 9 0 -6 -10 31501.3 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1771.10 659.370 1 -4 -4 4 30569.6 2130.30 1 -4 -4 3 7328.59 1088.20 1 -4 -4 2 21731.6 1799.31 1 -4 -4 1 2579.91 662.323 1 -4 -4 0 458.787 547.050 9 -4 -4 -1 7146.50 1078.45 9 -4 -4 -2 39061.1 2286.99 9 -4 -4 -3 11151.6 1204.11 9 -4 -4 -4 24581.8 1602.53 9 -4 -4 -5 387.919 265.188 9 -4 -5 8 4888.09 640.073 1 -4 -5 7 23516.7 1573.21 1 -4 -5 6 15520.5 1387.43 1 -4 -5 5 32383.8 2090.42 1 -4 -5 4 11580.2 1275.98 1 -4 -5 3 303.865 389.459 1 -4 -5 2 5457.38 913.140 1 -4 -5 1 14633.0 1456.39 1 -4 -5 0 19835.3 1677.20 9 -4 -5 -1 65558.7 2943.75 9 -4 -5 -2 2344.29 600.212 9 -4 -5 -3 79.3263 309.350 9 -4 -5 -4 10675.4 1021.46 9 -4 -5 -5 16437.3 1097.52 9 -4 -6 8 15382.2 970.711 1 -4 -6 7 7358.29 807.761 1 -4 -6 6 1030.39 344.030 1 -4 -6 5 11375.5 1167.53 1 -4 -6 4 14729.2 1382.47 1 -4 -6 3 31427.1 2003.47 1 -4 -6 2 30844.6 2021.45 1 -4 -6 1 12565.8 1258.33 9 -4 -6 0 2014.18 606.417 9 -4 -6 -1 983.348 531.318 9 -4 -6 -2 3665.30 746.027 9 -4 -6 -3 72215.2 2631.58 9 -4 -6 -4 25909.0 1424.33 9 -4 -7 7 8239.10 731.844 1 -4 -7 6 20917.0 1293.03 1 -4 -7 5 6635.18 803.206 1 -4 -7 4 7141.37 914.616 1 -4 -7 3 1026.68 432.182 1 4 -7 -3 1819.86 468.355 6 -4 -7 2 9790.78 1022.55 9 4 -7 -2 9433.38 1031.81 6 -4 -7 1 22227.7 1593.62 9 -4 -7 0 76339.3 2764.94 9 -4 -7 -1 213.890 279.015 9 -4 -7 -2 2129.81 474.121 9 -4 -7 -3 1723.29 458.201 9 4 -7 3 352.730 251.403 6 -4 -8 5 7038.90 708.450 1 4 -8 -3 27307.3 1296.27 6 -4 -8 3 30524.5 1486.23 9 -4 -8 2 469.548 287.728 9 4 -8 -2 598.842 322.398 6 -4 -8 1 955.779 338.999 9 4 -8 -1 1516.01 419.746 6 -4 -8 0 989.768 314.534 9 4 -8 0 999.517 378.531 6 -4 -8 -1 14076.0 1035.86 9 4 -8 1 12873.0 1096.89 6 -4 -8 -2 10492.8 833.044 9 4 -8 2 7214.96 798.869 6 4 -9 -1 3646.94 512.914 6 4 -9 0 33722.8 1551.68 6 4 -9 1 5897.69 628.956 6 0 0 0 0.00 0.00 0 TITL mona39CuLT in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 1.54184 3.805342 14.660951 12.939610 90.0000 97.3199 90.0000 ZERR 4.00 0.000242 0.000803 0.000694 0.0000 0.0062 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H O Br UNIT 28.00 20.00 12.00 4.00 TREF HKLF 4 END ; _shelx_hkl_checksum 72969 _olex2_date_sample_data_collection 2020-04-29 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_min 0.714 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 0.18631(12) 0.47715(3) 0.16613(3) 0.0173(2) Uani 1 1 d . . . . . O3 O 0.7003(10) 0.1556(2) 0.2478(2) 0.0215(7) Uani 1 1 d . . . . . O1 O 0.8863(10) 0.0538(2) 0.0988(3) 0.0222(7) Uani 1 1 d . . . . . O2 O 0.8007(10) 0.1042(2) -0.0655(2) 0.0210(7) Uani 1 1 d . . . . . C6 C 0.5184(12) 0.2667(3) -0.0094(3) 0.0163(8) Uani 1 1 d . . . . . H6 H 0.5379 0.2556 -0.0808 0.020 Uiso 1 1 calc R . . . . C2 C 0.5967(12) 0.2159(3) 0.1708(3) 0.0157(9) Uani 1 1 d . . . . . C4 C 0.3583(12) 0.3635(3) 0.1246(4) 0.0169(9) Uani 1 1 d . . . . . C5 C 0.3827(12) 0.3487(3) 0.0196(3) 0.0166(9) Uani 1 1 d . . . . . H5 H 0.3078 0.3940 -0.0310 0.020 Uiso 1 1 calc R . . . . C3 C 0.4608(12) 0.2988(3) 0.2009(3) 0.0169(9) Uani 1 1 d . . . . . H3A H 0.4390 0.3108 0.2719 0.020 Uiso 1 1 calc R . . . . C1 C 0.6286(12) 0.1991(3) 0.0652(3) 0.0159(8) Uani 1 1 d . . . . . C7 C 0.7802(12) 0.1137(3) 0.0340(4) 0.0176(9) Uani 1 1 d . . . . . H2 H 0.87(2) 0.054(6) -0.073(6) 0.04(2) Uiso 1 1 d . . . . . H3 H 0.76(3) 0.111(7) 0.215(7) 0.07(3) 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 Br1 0.0220(3) 0.0086(3) 0.0213(3) -0.00240(16) 0.00198(18) 0.00190(16) O3 0.039(2) 0.0114(15) 0.0136(14) 0.0027(13) 0.0025(14) 0.0064(14) O1 0.039(2) 0.0087(15) 0.0190(15) 0.0028(13) 0.0050(14) 0.0082(14) O2 0.039(2) 0.0112(16) 0.0125(14) -0.0012(12) 0.0009(13) 0.0062(14) C6 0.023(2) 0.0117(19) 0.0141(19) -0.0008(17) -0.0004(16) 0.0033(17) C2 0.020(2) 0.011(2) 0.016(2) 0.0043(16) 0.0001(16) 0.0003(17) C4 0.020(2) 0.0083(19) 0.022(2) -0.0046(17) 0.0021(17) -0.0026(16) C5 0.018(2) 0.012(2) 0.018(2) 0.0007(16) -0.0026(16) 0.0001(17) C3 0.023(2) 0.011(2) 0.0156(19) -0.0017(17) 0.0005(16) -0.0012(17) C1 0.021(2) 0.011(2) 0.0149(19) -0.0008(16) 0.0020(16) -0.0022(17) C7 0.022(2) 0.013(2) 0.019(2) -0.0004(18) 0.0039(17) -0.0014(17) 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' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 C5 C6 C1 121.0(4) . . ? O3 C2 C3 116.6(4) . . ? O3 C2 C1 123.2(4) . . ? C3 C2 C1 120.2(4) . . ? C5 C4 Br1 118.9(3) . . ? C3 C4 Br1 118.4(3) . . ? C3 C4 C5 122.7(4) . . ? C6 C5 C4 118.4(4) . . ? C4 C3 C2 118.6(4) . . ? C6 C1 C7 120.5(4) . . ? C2 C1 C6 119.1(4) . . ? C2 C1 C7 120.3(4) . . ? O1 C7 O2 122.2(4) . . ? O1 C7 C1 121.7(4) . . ? O2 C7 C1 116.1(4) . . ? 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 C4 1.893(4) . ? O3 C2 1.353(5) . ? O1 C7 1.244(6) . ? O2 C7 1.307(6) . ? C6 C5 1.379(6) . ? C6 C1 1.410(6) . ? C2 C3 1.396(7) . ? C2 C1 1.409(6) . ? C4 C5 1.391(6) . ? C4 C3 1.388(6) . ? C1 C7 1.458(6) . ? 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 O2 H2 O1 0.79(9) 1.89(9) 2.665(5) 167(8) 3_755 O3 H3 O1 0.84(11) 1.83(10) 2.607(5) 154(10) .