data_xcalibur _audit_creation_date 2024-04-25 _audit_creation_method 'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)' _computing_cell_refinement 'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)' _cell_length_a 9.6930(4) _cell_length_b 9.7666(3) _cell_length_c 14.6505(4) _cell_angle_alpha 87.001(2) _cell_angle_beta 86.137(3) _cell_angle_gamma 75.644(3) _cell_volume 1339.65(8) _cell_measurement_temperature 100.00(10) _cell_measurement_reflns_used 12873 _cell_measurement_theta_min 3.0760 _cell_measurement_theta_max 75.4880 _cell_oxdiff_length_a 9.6930(4) _cell_oxdiff_length_b 9.7666(3) _cell_oxdiff_length_c 14.6505(4) _cell_oxdiff_angle_alpha 87.001(2) _cell_oxdiff_angle_beta 86.137(3) _cell_oxdiff_angle_gamma 75.644(3) _cell_oxdiff_volume 1339.65(8) _cell_oxdiff_measurement_reflns_used 12873 _exptl_crystal_description plate _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_absorpt_coefficient_mu 0.000 _exptl_absorpt_correction_T_min 0.67642 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _oxdiff_exptl_absorpt_empirical_full_min 0.511 _oxdiff_exptl_absorpt_empirical_full_max 1.986 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _diffrn_ambient_temperature 100.00(10) _diffrn_ambient_environment N~2~ _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_monochromator mirror _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_type HyPix _diffrn_detector_area_resol_mean 10.0000 _diffrn_reflns_number 23802 _diffrn_reflns_av_R_equivalents 0.0954 _diffrn_reflns_av_sigmaI/netI 0.0773 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.0253 _diffrn_reflns_theta_max 75.2047 _diffrn_measured_fraction_theta_max 0.9496 _diffrn_reflns_theta_full 66.9682 _diffrn_measured_fraction_theta_full 0.9960 _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.1512798000 _diffrn_orient_matrix_UB_12 -0.0119763000 _diffrn_orient_matrix_UB_13 0.0322783000 _diffrn_orient_matrix_UB_21 -0.0637680000 _diffrn_orient_matrix_UB_22 0.1193175000 _diffrn_orient_matrix_UB_23 -0.0692636000 _diffrn_orient_matrix_UB_31 0.0069901000 _diffrn_orient_matrix_UB_32 -0.1103035000 _diffrn_orient_matrix_UB_33 -0.0726886000 _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 -68.00 -29.00 0.50 0.06 -- -100.00 61.00 150.00 78 2 \w -69.00 -30.00 0.50 0.06 -- -100.00 61.00 30.00 78 3 \w -24.00 33.00 0.50 0.05 -- -44.80 19.00 -30.00 114 4 \w -67.00 -27.00 0.50 0.06 -- -100.00 61.00-120.00 80 5 \w -24.00 33.00 0.50 0.05 -- -44.80 19.00-150.00 114 6 \w 26.00 117.00 0.50 0.05 -- 44.80 57.00 -30.00 182 7 \w 26.00 117.00 0.50 0.05 -- 44.80 57.00 -30.00 182 8 \w 86.00 145.00 0.50 0.06 -- 105.63 15.00 120.00 118 9 \w 151.00 178.00 0.50 0.06 -- 105.63 15.00 120.00 54 10 \w 76.00 177.00 0.50 0.06 -- 105.63 129.00 59.00 202 11 \w 68.00 117.00 0.50 0.05 -- 44.80 141.00-128.00 98 12 \w 68.00 172.00 0.50 0.06 -- 105.63 141.00-128.00 208 13 \w 45.00 71.00 0.50 0.06 -- 105.63 -61.00-180.00 52 14 \w 33.00 72.00 0.50 0.06 -- 105.63 -61.00-150.00 78 15 \w -32.00 28.00 0.50 0.05 -- 44.80 -19.00-180.00 120 16 \w 78.00 107.00 0.50 0.06 -- 105.63 -77.00 60.00 58 17 \w 52.00 77.00 0.50 0.06 -- 105.63 -77.00 60.00 50 18 \w 32.00 62.00 0.50 0.06 -- 105.63 -61.00 120.00 60 19 \w 27.00 105.00 0.50 0.05 -- 44.80-141.00 173.00 156 20 \w 32.00 124.00 0.50 0.06 -- 105.63-141.00 173.00 184 21 \w 72.00 101.00 0.50 0.06 -- 105.63-125.00 120.00 58 22 \w 40.00 66.00 0.50 0.06 -- 105.63 -94.00 30.00 52 23 \w 34.00 115.00 0.50 0.06 -- 105.63-129.00 -13.00 162 24 \w 33.00 105.00 0.50 0.06 -- 105.63 -94.00 0.00 144 25 \w 47.00 106.00 0.50 0.06 -- 105.63 -94.00 -60.00 118 26 \w 20.00 97.00 0.50 0.05 -- 44.80-129.00 -13.00 154 27 \w 43.00 99.00 0.50 0.06 -- 105.63-125.00-150.00 112 28 \w 37.00 96.00 0.50 0.06 -- 105.63 -94.00-180.00 118 29 \w -105.00 -22.00 0.50 0.05 -- -44.80 141.00-128.00 166 30 \w -123.00 -26.00 0.50 0.06 -- -100.00 141.00-128.00 194 31 \w -112.00 -44.00 0.50 0.06 -- -100.00 125.00-150.00 136 32 \w -119.00 -41.00 0.50 0.06 -- -100.00 135.00 -2.16 156 33 \w -114.00 -28.00 0.50 0.06 -- -100.00 129.00 59.00 172 34 \w -97.00 -16.00 0.50 0.05 -- -44.80 129.00 59.00 162 35 \w -175.00 -82.00 0.50 0.06 -- -100.00 -30.00 -90.00 186 36 \w -172.00 -86.00 0.50 0.06 -- -100.00 -61.00-180.00 172 37 \w -117.00 -19.00 0.50 0.05 -- -44.80 -77.00-180.00 196 38 \w -170.00-124.00 0.50 0.06 -- -100.00 -59.00 77.86 92 39 \w -167.00 -82.00 0.50 0.06 -- -100.00 -55.00 43.61 170 40 \w -162.00 -93.00 0.50 0.06 -- -100.00 -94.00 -60.00 138 41 \w -122.00 -92.00 0.50 0.06 -- -100.00-125.00-120.00 60 42 \w -167.00 -93.00 0.50 0.06 -- -100.00 -94.00-150.00 148 43 \w -171.00 -72.00 0.50 0.06 -- -100.00-129.00 -13.00 198 44 \w -117.00 -64.00 0.50 0.05 -- -44.80-141.00 173.00 106 45 \w -172.00 -64.00 0.50 0.06 -- -100.00-141.00 173.00 216 46 \w -146.00-121.00 0.50 0.50 -- -100.00-129.00 -13.00 50 47 \w -108.00 -83.00 0.50 0.50 -- -100.00 110.00 173.77 50 48 \w -146.00-121.00 0.50 0.50 -- -100.00-129.00 -13.00 50 49 \w -81.00 -56.00 0.50 0.20 -- -44.80 129.00 59.00 50 50 \w -146.00-121.00 0.50 0.50 -- -100.00-129.00 -13.00 50 51 \w -146.00-121.00 0.50 0.50 -- -100.00-129.00 -13.00 50 ; _diffrn_measurement_method '\w scans' _diffrn_oxdiff_digest_frames ; 01a2fd567773ef9a338f2a4955585d8e2105852cde0 ; _diffrn_oxdiff_digest_hkl ; 01d5e5273a3cfe4f04bf202db99a57d8614a73 ; _space_group_IT_number 2 _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _reflns_odcompleteness_completeness 99.60 _reflns_odcompleteness_theta 66.97 _reflns_odcompleteness_iscentric 1 _chemical_oxdiff_formula 'C H O Br'