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 7.30072(16) _cell_length_b 9.1847(2) _cell_length_c 21.3007(5) _cell_angle_alpha 90.0 _cell_angle_beta 89.975(2) _cell_angle_gamma 90.0 _cell_volume 1428.32(6) _cell_measurement_temperature 99.99(10) _cell_measurement_reflns_used 12170 _cell_measurement_theta_min 2.0700 _cell_measurement_theta_max 75.1720 _cell_oxdiff_length_a 7.30046(17) _cell_oxdiff_length_b 9.18374(19) _cell_oxdiff_length_c 21.3038(3) _cell_oxdiff_angle_alpha 90.1499(14) _cell_oxdiff_angle_beta 90.0000(17) _cell_oxdiff_angle_gamma 90.0668(19) _cell_oxdiff_volume 1428.32(5) _cell_oxdiff_measurement_reflns_used 12169 _exptl_crystal_description plate _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.200 _exptl_absorpt_coefficient_mu 0.000 _exptl_absorpt_correction_T_min 0.63436 _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 0.637 _oxdiff_exptl_absorpt_empirical_full_max 2.682 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _diffrn_ambient_temperature 99.99(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 15765 _diffrn_reflns_av_R_equivalents 0.0477 _diffrn_reflns_av_sigmaI/netI 0.0284 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 4.1510 _diffrn_reflns_theta_max 75.5525 _diffrn_measured_fraction_theta_max 0.9714 _diffrn_reflns_theta_full 66.9682 _diffrn_measured_fraction_theta_full 0.9993 _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.1837971000 _diffrn_orient_matrix_UB_12 0.0237575000 _diffrn_orient_matrix_UB_13 -0.0339729000 _diffrn_orient_matrix_UB_21 -0.0478837000 _diffrn_orient_matrix_UB_22 0.1227457000 _diffrn_orient_matrix_UB_23 0.0465950000 _diffrn_orient_matrix_UB_31 0.0919583000 _diffrn_orient_matrix_UB_32 0.1118433000 _diffrn_orient_matrix_UB_33 -0.0436382000 _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 -75.00 29.00 0.50 0.30 -- -44.80 87.00 72.00 208 2 \w -41.00 30.00 0.50 0.30 -- -44.80 38.00 30.00 142 3 \w 32.00 106.00 0.50 0.30 -- 105.63 -94.00 0.00 148 4 \w -24.00 33.00 0.50 0.30 -- -44.80 19.00-180.00 114 5 \w -24.00 33.00 0.50 0.30 -- -44.80 19.00-150.00 114 6 \w -117.00 -80.00 0.50 0.30 -- -44.80 -72.00 60.00 74 7 \w -173.00 -79.00 0.50 0.30 -- -100.00 -64.00-169.00 188 8 \w 32.00 73.00 0.50 0.30 -- 105.63 -61.00 150.00 82 9 \w 32.00 73.00 0.50 0.30 -- 105.63 -61.00 120.00 82 10 \w 32.00 73.00 0.50 0.30 -- 105.63 -61.00 90.00 82 11 \w 32.00 93.00 0.50 0.30 -- 105.63 -72.00 60.00 122 12 \w 32.00 73.00 0.50 0.30 -- 105.63 -61.00 -30.00 82 13 \w -32.00 28.00 0.50 0.30 -- 44.80 -19.00 -60.00 120 14 \w 84.00 178.00 0.50 0.30 -- 105.63 87.00 72.00 188 15 \w -70.00 -44.00 0.50 0.05 -- -100.00 71.00-168.00 52 16 \w -20.00 6.00 0.50 0.05 -- -44.80 19.00 -30.00 52 17 \w 5.00 31.00 0.50 0.05 -- -44.80 19.00 60.00 52 18 \w -27.00 44.00 0.50 0.05 -- 44.80 -38.00-150.00 142 19 \w -174.00-148.00 0.50 0.05 -- -100.00 -15.00 30.00 52 20 \w -77.00 -34.00 0.50 0.05 -- -100.00 125.00-180.00 86 21 \w -133.00 -83.00 0.50 0.05 -- -100.00 -15.00 30.00 100 22 \w -67.00 -30.00 0.50 0.05 -- -100.00 61.00 -90.00 74 23 \w -92.00 -34.00 0.50 0.05 -- -100.00 125.00-120.00 116 24 \w 85.00 111.00 0.50 0.05 -- 105.63-125.00 90.00 52 25 \w 81.00 107.00 0.50 0.05 -- 105.63 15.00-180.00 52 26 \w 68.00 110.00 0.50 0.05 -- 105.63-125.00 -90.00 84 27 \w 126.00 152.00 0.50 0.05 -- 105.63 15.00-180.00 52 28 \w 81.00 106.00 0.50 0.05 -- 105.63 -94.00 150.00 50 29 \w 84.00 117.00 0.50 0.05 -- 105.63 125.00 -30.00 66 30 \w 84.00 115.00 0.50 0.05 -- 105.63 125.00 90.00 62 31 \w 84.00 110.00 0.50 0.05 -- 105.63-125.00 30.00 52 32 \w 81.00 106.00 0.50 0.05 -- 105.63 -94.00 120.00 50 33 \w 86.00 111.00 0.50 0.05 -- 105.63-125.00 120.00 50 34 \w 70.00 99.00 0.50 0.05 -- 105.63 -94.00 -60.00 58 35 \w 32.00 57.00 0.50 0.05 -- 105.63 -61.00 30.00 50 36 \w 39.00 78.00 0.50 0.05 -- 105.63-125.00 120.00 78 37 \w 61.00 111.00 0.50 0.05 -- 105.63-125.00-120.00 100 38 \w 87.00 176.00 0.50 0.05 -- 105.63 61.00 30.00 178 ; _diffrn_measurement_method '\w scans' _diffrn_oxdiff_digest_frames ; 01fb93b9c81c9849687bb5e4bf962051b501746219d ; _diffrn_oxdiff_digest_hkl ; 01712b8d25bf429c68a90daea95f9d66c3905d ; _space_group_IT_number 14 _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21/n 1' _reflns_odcompleteness_completeness 99.93 _reflns_odcompleteness_theta 66.97 _reflns_odcompleteness_iscentric 1 _chemical_oxdiff_formula 'C H O Br'