data_xcalibur _audit_creation_date 2023-09-25 _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 16.43823(17) _cell_length_b 7.33023(7) _cell_length_c 25.4467(3) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 3066.23(5) _cell_measurement_temperature 100.00(10) _cell_measurement_reflns_used 13209 _cell_measurement_theta_min 3.1620 _cell_measurement_theta_max 74.6510 _cell_oxdiff_length_a 16.4382(2) _cell_oxdiff_length_b 7.33109(9) _cell_oxdiff_length_c 25.4438(3) _cell_oxdiff_angle_alpha 90.0309(10) _cell_oxdiff_angle_beta 90.0184(11) _cell_oxdiff_angle_gamma 89.9873(11) _cell_oxdiff_volume 3066.23(7) _cell_oxdiff_measurement_reflns_used 13209 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.050 _exptl_absorpt_coefficient_mu 0.020 _exptl_absorpt_correction_T_min 0.69518 _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 0.828 _oxdiff_exptl_absorpt_empirical_full_max 1.454 _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 16629 _diffrn_reflns_av_R_equivalents 0.0222 _diffrn_reflns_av_sigmaI/netI 0.0281 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.6880 _diffrn_reflns_theta_max 74.7888 _diffrn_measured_fraction_theta_max 0.9723 _diffrn_reflns_theta_full 66.9682 _diffrn_measured_fraction_theta_full 0.9997 _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0641038000 _diffrn_orient_matrix_UB_12 0.1230735000 _diffrn_orient_matrix_UB_13 -0.0262867000 _diffrn_orient_matrix_UB_21 -0.0472988000 _diffrn_orient_matrix_UB_22 -0.0105295000 _diffrn_orient_matrix_UB_23 -0.0521938000 _diffrn_orient_matrix_UB_31 -0.0493628000 _diffrn_orient_matrix_UB_32 0.1700037000 _diffrn_orient_matrix_UB_33 0.0158378000 _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 33.00 133.00 0.50 0.15 -- 105.85 -79.00 -98.00 200 2 \w 33.00 73.00 0.50 0.15 -- 105.85 -61.00 -90.00 80 3 \w 33.00 73.00 0.50 0.15 -- 105.85 -61.00 -60.00 80 4 \w 33.00 106.00 0.50 0.15 -- 105.85 -94.00 90.00 146 5 \w -32.00 28.00 0.50 0.15 -- 44.96 -19.00 0.00 120 6 \w -118.00 -27.00 0.50 0.15 -- -44.96 -48.00 100.00 182 7 \w -69.00 -26.00 0.50 0.15 -- -100.00 61.00 -60.00 86 8 \w -69.00 -26.00 0.50 0.15 -- -100.00 61.00 60.00 86 9 \w -107.00 -28.00 0.50 0.15 -- -100.00 105.00 113.00 158 10 \w -69.00 -26.00 0.50 0.15 -- -100.00 61.00 120.00 86 11 \w -173.00 -82.00 0.50 0.15 -- -100.00 -48.00 100.00 182 12 \w -24.00 33.00 0.50 0.15 -- -44.96 19.00 30.00 114 13 \w -24.00 33.00 0.50 0.15 -- -44.96 19.00 -90.00 114 ; _diffrn_measurement_method '\w scans' _diffrn_oxdiff_digest_frames ; 01bff13a989a8ddd4d5e9961dcb489fa2c000957cf4 ; _diffrn_oxdiff_digest_hkl ; 012ab51347533d57b514af44ffdce89c8b8983 ; _space_group_IT_number 61 _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P b c a' _reflns_odcompleteness_completeness 99.97 _reflns_odcompleteness_theta 66.97 _reflns_odcompleteness_iscentric 1 _chemical_oxdiff_formula 'C H O N Cl' _chemical_oxdiff_usercomment CHO