data_xcalibur _audit_creation_date 2023-10-19 _audit_creation_method 'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)' _computing_cell_refinement 'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)' _cell_length_a 9.9225(2) _cell_length_b 11.6881(3) _cell_length_c 15.1944(3) _cell_angle_alpha 110.104(2) _cell_angle_beta 102.3989(18) _cell_angle_gamma 100.7878(18) _cell_volume 1549.41(6) _cell_measurement_temperature 100.00(10) _cell_measurement_reflns_used 9935 _cell_measurement_theta_min 3.2450 _cell_measurement_theta_max 66.5630 _cell_oxdiff_length_a 9.9225(2) _cell_oxdiff_length_b 11.6881(3) _cell_oxdiff_length_c 15.1944(3) _cell_oxdiff_angle_alpha 110.104(2) _cell_oxdiff_angle_beta 102.3989(18) _cell_oxdiff_angle_gamma 100.7878(18) _cell_oxdiff_volume 1549.41(6) _cell_oxdiff_measurement_reflns_used 9935 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _exptl_absorpt_coefficient_mu 0.000 _exptl_absorpt_correction_T_min 0.59210 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _oxdiff_exptl_absorpt_empirical_full_min 0.417 _oxdiff_exptl_absorpt_empirical_full_max 2.706 _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 15749 _diffrn_reflns_av_R_equivalents 0.0539 _diffrn_reflns_av_sigmaI/netI 0.0721 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.2495 _diffrn_reflns_theta_max 66.7406 _diffrn_measured_fraction_theta_max 0.9570 _diffrn_reflns_theta_full 61.0828 _diffrn_measured_fraction_theta_full 0.9973 _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0242792000 _diffrn_orient_matrix_UB_12 -0.1383481000 _diffrn_orient_matrix_UB_13 -0.0094354000 _diffrn_orient_matrix_UB_21 0.0353552000 _diffrn_orient_matrix_UB_22 -0.0370823000 _diffrn_orient_matrix_UB_23 -0.0981754000 _diffrn_orient_matrix_UB_31 0.1601786000 _diffrn_orient_matrix_UB_32 0.0303425000 _diffrn_orient_matrix_UB_33 0.0557129000 _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 -99.00 -73.00 0.50 0.09 -- -88.14 77.00-150.00 52 2 \w -63.00 -16.00 0.50 0.09 -- -88.14 57.00-120.00 94 3 \w -48.00 -23.00 0.50 0.09 -- -88.14 57.00 30.00 50 4 \w -39.00 -14.00 0.50 0.09 -- -88.14 38.00 60.00 50 5 \w -38.00 -13.00 0.50 0.09 -- -88.14 38.00 90.00 50 6 \w -41.00 -14.00 0.50 0.09 -- -88.14 38.00 120.00 54 7 \w -55.00 -15.00 0.50 0.09 -- -88.14 57.00 150.00 80 8 \w -24.00 28.00 0.50 0.05 -- -1.09 82.00 145.00 104 9 \w -60.00 -35.00 0.50 0.09 -- -88.14 82.00 145.00 50 10 \w -160.00-132.00 0.50 0.09 -- -88.14 -77.00 -90.00 56 11 \w -126.00 -66.00 0.50 0.09 -- -88.14 -77.00 -90.00 120 12 \w 119.00 151.00 0.50 0.09 -- 85.95 57.00 90.00 64 13 \w 85.00 148.00 0.50 0.09 -- 85.95 82.00 145.00 126 14 \w 69.00 97.00 0.50 0.09 -- 85.95 57.00 90.00 56 15 \w 16.00 42.00 0.50 0.09 -- 85.95 -38.00 60.00 52 16 \w 15.00 46.00 0.50 0.09 -- 85.95 -77.00 60.00 62 17 \w 60.00 102.00 0.50 0.09 -- 85.95 -77.00 60.00 84 18 \w 16.00 61.00 0.50 0.09 -- 85.95 -57.00 -90.00 90 19 \w 11.00 36.00 0.50 0.09 -- 85.95 -38.00-120.00 50 20 \w 39.00 64.00 0.50 0.09 -- 85.95 -57.00-150.00 50 21 \w 11.00 45.00 0.50 0.09 -- 85.95 -38.00-180.00 68 22 \w 13.00 39.00 0.50 0.09 -- 85.95 -38.00-150.00 52 23 \w 12.00 38.00 0.50 0.09 -- 85.95 -38.00 -90.00 52 24 \w 31.00 64.00 0.50 0.09 -- 85.95 -82.00 23.00 66 25 \w 20.00 112.00 0.50 0.09 -- 85.95-125.00 0.00 184 26 \w 73.00 99.00 0.50 0.09 -- 85.95 -99.00 -90.00 52 27 \w 61.00 107.00 0.50 0.09 -- 85.95-125.00-150.00 92 28 \w 19.00 50.00 0.50 0.09 -- 85.95-125.00-150.00 62 29 \w 15.00 103.00 0.50 0.09 -- 85.95 -99.00-150.00 176 30 \w 36.00 68.00 0.50 0.09 -- 85.95 -99.00 -90.00 64 31 \w 19.00 104.00 0.50 0.09 -- 85.95 -99.00 0.00 170 32 \w 72.00 106.00 0.50 0.09 -- 85.95 -82.00 23.00 68 33 \w -16.00 16.00 0.50 0.05 -- -1.09 -99.00 -90.00 64 34 \w -17.00 8.00 0.50 0.05 -- -1.09 -99.00-150.00 50 35 \w -14.00 29.00 0.50 0.05 -- -1.09 -99.00-180.00 86 36 \w -6.00 19.00 0.50 0.05 -- -1.09 -99.00 -60.00 50 37 \w -17.00 24.00 0.50 0.05 -- -1.09 -99.00 -30.00 82 38 \w -34.00 14.00 0.50 0.05 -- -1.09 -82.00 23.00 96 39 \w -149.00 -80.00 0.50 0.09 -- -88.14 -82.00 23.00 138 ; _diffrn_measurement_method '\w scans' _diffrn_oxdiff_digest_frames ; 0151bee7e67da64985bbf1bfe4f0a7e03200052a514 ; _diffrn_oxdiff_digest_hkl ; 01d7b981fc3d936938b2974c3e45e2ae3cc5d7 ; _space_group_IT_number 2 _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _reflns_odcompleteness_completeness 99.73 _reflns_odcompleteness_theta 61.08 _reflns_odcompleteness_iscentric 1 _chemical_oxdiff_formula 'C H O Br'