Index Crystal Faces S%27plate%27%0Ap0%0A. smb://isengard/data/neal054/work 1 0 neal054 C17 H23 I N2 O4 1 1 1 0.13529998903 0.13529998903 V%0Ap0%0A. True 1 1 9 2021-10-18 16:11:09.690243 Sample description 1 6 2021-10-18 16:11:43.693098 Integration 1 5 2021-10-18 16:13:35.727690 Scaling 1 5 2021-10-18 16:14:04.967934 Scaling 1 14 2021-10-18 16:15:27.018313 Space Groups and Statistics 1 14 2021-10-18 16:36:46.745072 Space Groups and Statistics 1 6 2021-10-19 11:54:49.324971 Integration 1 5 2021-10-19 12:01:18.526663 Scaling 1 14 2021-10-19 12:17:36.515835 Space Groups and Statistics 1 1 1 1 2 2 1 2 3 1 3 3 1 4 3 1 5 3 1 6 3 1 7 2 1 7 3 1 8 3 1 9 3 1 _entry.id 1 S%27neal054%27%0Ap0%0A. 1 _computing.cell_refinement 3 S%27SAINT%20V8.40A%20%28Bruker%20Nano%2C%20Inc.%2C%202019%29%27%0Ap0%0A. 1 _computing.data_reduction 3 S%27SAINT%20V8.40A%20%28Bruker%20Nano%2C%20Inc.%2C%202019%29%27%0Ap0%0A. 1 _cell.length_a 3 F6.251973027274031%0A. 1 _cell.length_a_esd 3 F0.0004%0A. 1 _cell.length_b 3 F11.7414746832238%0A. 1 _cell.length_b_esd 3 F0.0007%0A. 1 _cell.length_c 3 F13.036628976403128%0A. 1 _cell.length_c_esd 3 F0.0007%0A. 1 _cell.angle_alpha 3 F89.99999999693333%0A. 1 _cell.angle_alpha_esd 3 N. 1 _cell.angle_beta 3 F96.7400108155434%0A. 1 _cell.angle_beta_esd 3 F0.0024%0A. 1 _cell.angle_gamma 3 F90.00000049784668%0A. 1 _cell.angle_gamma_esd 3 N. 1 _cell.volume 3 F950.3710311599461%0A. 1 _cell.volume_esd 3 F0.113%0A. 1 _space_group.crystal_system 3 S%27monoclinic%27%0Ap0%0A. 1 _diffrn_detector.area_resol_mean 3 F7.3909836%0A. 1 _bruker_diffrn_runs.distance_error 3 F0.804%0A. 1 _cell_measurement.reflns_used 3 I3868%0A. 1 _cell_measurement.theta_min 3 F3.4138%0A. 1 _cell_measurement.theta_max 3 F63.6447%0A. 1 _cell_measurement.wavelength 3 F1.54184%0A. 1 _diffrn_reflns.bruker_number_gt 3 I4214%0A. 1 _diffrn_reflns.number 3 I4278%0A. 1 _diffrn_reflns.theta_max 3 F63.7185%0A. 1 _diffrn_reflns.reduction_process 3 S%27narrow-frame%27%0Ap0%0A. 1 _diffrn_reflns.bruker_av_norm_I 3 F64909.497130425%0A. 1 _diffrn_measurement.details 3 S%27%3CPhi%20%20%20scan%3A%20start%3D%20%20%200.0%3B%20len%3D%20180.0%3B%20end%3D%20180.0%20at%20%5BCounterclockwise%20Eulerian%20angles%3A%20dx%3D%2050.00%20mm%20theta%3D%20%20%200.000%20deg%20omega%3D%20%20%200.000%20deg%20chi%3D%20%20%200.000%20deg%5D%20%5Cnmeasure%20for%202.0%20seconds%3B%20frame%20angle%201.00%20degrees%3E%5Cn%3COmega%20scan%3A%20start%3D%20%2060.9%3B%20len%3D%20%2080.0%3B%20end%3D%20140.9%20at%20%5BCounterclockwise%20Eulerian%20angles%3A%20dx%3D%2050.00%20mm%20theta%3D%20%2031.218%20deg%20phi%3D%20360.000%20deg%20chi%3D%20-44.500%20deg%5D%20%5Cnmeasure%20for%2026.0%20seconds%3B%20frame%20angle%201.00%20degrees%3E%5Cn%3COmega%20scan%3A%20start%3D%20334.8%3B%20len%3D%20%2094.0%3B%20end%3D%20428.8%20at%20%5BCounterclockwise%20Eulerian%20angles%3A%20dx%3D%2050.00%20mm%20theta%3D%20%2038.718%20deg%20phi%3D%20102.000%20deg%20chi%3D%20%2080.000%20deg%5D%20%5Cnmeasure%20for%2050.0%20seconds%3B%20frame%20angle%201.00%20degrees%3E%5Cn%3COmega%20scan%3A%20start%3D%20%2060.9%3B%20len%3D%20%2080.0%3B%20end%3D%20140.9%20at%20%5BCounterclockwise%20Eulerian%20angles%3A%20dx%3D%2050.00%20mm%20theta%3D%20%2031.218%20deg%20phi%3D%20%2090.000%20deg%20chi%3D%20-44.500%20deg%5D%20%5Cnmeasure%20for%2026.0%20seconds%3B%20frame%20angle%201.00%20degrees%3E%5Cn%3COmega%20scan%3A%20start%3D%20%2060.9%3B%20len%3D%20%2080.0%3B%20end%3D%20140.9%20at%20%5BCounterclockwise%20Eulerian%20angles%3A%20dx%3D%2050.00%20mm%20theta%3D%20%2031.218%20deg%20phi%3D%20180.000%20deg%20chi%3D%20-44.500%20deg%5D%20%5Cnmeasure%20for%2026.0%20seconds%3B%20frame%20angle%201.00%20degrees%3E%5Cn%3COmega%20scan%3A%20start%3D%20334.8%3B%20len%3D%20%2033.0%3B%20end%3D%20367.8%20at%20%5BCounterclockwise%20Eulerian%20angles%3A%20dx%3D%2050.00%20mm%20theta%3D%20%2038.718%20deg%20phi%3D%20255.000%20deg%20chi%3D%20%2080.000%20deg%5D%20%5Cnmeasure%20for%2050.0%20seconds%3B%20frame%20angle%201.00%20degrees%3E%27%0Ap0%0A. 1 _diffrn_source.target 3 S%27Cu%27%0Ap0%0A. 1 _diffrn_source.voltage 3 F50.0%0A. 1 _diffrn_source.current 3 F1.203654%0A. 1 _diffrn.ambient_temp 3 F99.99999999999997%0A. 1 _diffrn_measurement.bruker_total_exposure_time 3 F12950.0%0A. 1 _computing.bruker_data_scaling 4 S%27SADABS-2016/2%20-%20Bruker%20AXS%20area%20detector%20scaling%20and%20absorption%20correction%27%0Ap0%0A. 1 _exptl.bruker_absorpt_correction_T_ratio 4 S%270.648192450824%27%0Ap0%0A. 1 _exptl.absorpt_correction_type 4 S%27Multi-Scan%27%0Ap0%0A. 1 _computing.bruker_data_scaling 5 S%27SADABS-2016/2%20-%20Bruker%20AXS%20area%20detector%20scaling%20and%20absorption%20correction%27%0Ap0%0A. 1 _exptl.bruker_absorpt_correction_T_ratio 5 S%270.698963317384%27%0Ap0%0A. 1 _exptl.absorpt_correction_type 5 S%27Multi-Scan%27%0Ap0%0A. 1 _cell.formula_units_Z 6 I2%0A. 1 _chemical_formula.sum 6 S%27C17%20H23%20I%20N2%20O4%27%0Ap0%0A. 1 _chemical_formula.weight 6 F446.27998999999994%0A. 1 _diffrn_reflns.av_R_equivalents 6 S%270.0811%27%0Ap0%0A. 1 _space_group.crystal_system 6 S%27monoclinic%27%0Ap0%0A. 1 _space_group.IT_number 6 I4%0A. 1 _space_group.name_H-M_alt 6 S%27P2%281%29%27%0Ap0%0A. 1 _space_group.name_Hall 6 S%27P%202yb%27%0Ap0%0A. 1 _space_group_symop.operation_xyz 6 %28lp0%0AS%27x%2Cy%2Cz%27%0Ap1%0AaS%27-x%2Cy%2B1/2%2C-z%27%0Ap2%0Aa. 1 _space_group.bruker_Laue_group 6 %28lp0%0AS%272/m%27%0Ap1%0Aa. 1 _space_group.bruker_lattice_type 6 S%27P%27%0Ap0%0A. 1 _reflns_shell.d_res_low 6 %28lp0%0AF12.95%0AaF3.91%0AaF2.49%0AaF1.94%0AaF1.67%0AaF1.52%0AaF1.42%0AaF1.32%0AaF1.25%0AaF1.2%0AaF1.15%0AaF1.11%0AaF1.07%0AaF1.04%0AaF1.01%0AaF0.99%0AaF0.96%0AaF0.94%0AaF0.92%0AaF0.9%0AaF0.88%0AaF12.95%0Aa. 1 _reflns_shell.d_res_high 6 %28lp0%0AF3.91%0AaF2.49%0AaF1.94%0AaF1.67%0AaF1.52%0AaF1.42%0AaF1.32%0AaF1.25%0AaF1.2%0AaF1.15%0AaF1.11%0AaF1.07%0AaF1.04%0AaF1.01%0AaF0.99%0AaF0.96%0AaF0.94%0AaF0.92%0AaF0.9%0AaF0.88%0AaF0.86%0AaF0.86%0Aa. 1 _reflns_shell.percent_possible_all 6 %28lp0%0AF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF94.8%0AaF96.2%0AaF94.0%0AaF94.9%0AaF98.6%0AaF90.1%0AaF95.9%0AaF96.5%0AaF84.3%0AaF84.9%0AaF68.3%0AaF94.3%0Aa. 1 _reflns_shell.number_unique_all 6 %28lp0%0AI24%0AaI54%0AaI78%0AaI83%0AaI73%0AaI76%0AaI83%0AaI77%0AaI76%0AaI86%0AaI77%0AaI79%0AaI83%0AaI79%0AaI73%0AaI101%0AaI73%0AaI85%0AaI83%0AaI106%0AaI104%0AaI1653%0Aa. 1 _reflns_shell.number_measured_all 6 %28lp0%0AF52.08%0AaF142.01999999999998%0AaF211.38%0AaF237.38%0AaF186.88%0AaF190.0%0AaF200.03%0AaF177.87%0AaF161.12%0AaF186.62%0AaF154.0%0AaF150.1%0AaF156.87%0AaF142.20000000000002%0AaF119.72%0AaF162.61%0AaF102.19999999999999%0AaF132.6%0AaF101.25999999999999%0AaF120.83999999999999%0AaF89.44%0AaF3173.7599999999998%0Aa. 1 _reflns_shell.meanI_over_sigI_all 6 %28lp0%0AF23.4%0AaF26.05%0AaF24.83%0AaF25.46%0AaF22.75%0AaF22.6%0AaF20.47%0AaF19.67%0AaF17.02%0AaF17.6%0AaF16.75%0AaF15.29%0AaF15.42%0AaF13.39%0AaF12.94%0AaF13.79%0AaF12.54%0AaF12.73%0AaF10.32%0AaF10.35%0AaF10.02%0AaF17.0%0Aa. 1 _reflns_shell.Rmerge_I_all 6 %28lp0%0AF6.34%0AaF7.32%0AaF7.39%0AaF7.539999999999999%0AaF7.430000000000001%0AaF6.959999999999999%0AaF7.8100000000000005%0AaF10.37%0AaF8.75%0AaF9.49%0AaF12.4%0AaF11.940000000000001%0AaF11.55%0AaF11.110000000000001%0AaF10.84%0AaF9.71%0AaF8.709999999999999%0AaF8.99%0AaF8.32%0AaF6.87%0AaF8.75%0AaF8.110000000000001%0Aa. 1 _cell.formula_units_Z 7 I2%0A. 1 _chemical_formula.sum 7 S%27C17%20H23%20I%20N2%20O4%27%0Ap0%0A. 1 _chemical_formula.weight 7 F446.27998999999994%0A. 1 _diffrn_reflns.av_R_equivalents 7 S%270.0811%27%0Ap0%0A. 1 _space_group.crystal_system 7 S%27monoclinic%27%0Ap0%0A. 1 _space_group.IT_number 7 I4%0A. 1 _space_group.name_H-M_alt 7 S%27P2%281%29%27%0Ap0%0A. 1 _space_group.name_Hall 7 S%27P%202yb%27%0Ap0%0A. 1 _space_group_symop.operation_xyz 7 %28lp0%0AS%27x%2Cy%2Cz%27%0Ap1%0AaS%27-x%2Cy%2B1/2%2C-z%27%0Ap2%0Aa. 1 _space_group.bruker_Laue_group 7 %28lp0%0AS%272/m%27%0Ap1%0Aa. 1 _space_group.bruker_lattice_type 7 S%27P%27%0Ap0%0A. 1 _reflns_shell.d_res_low 7 %28lp0%0AF12.95%0AaF3.91%0AaF2.49%0AaF1.94%0AaF1.67%0AaF1.52%0AaF1.42%0AaF1.32%0AaF1.25%0AaF1.2%0AaF1.15%0AaF1.11%0AaF1.07%0AaF1.04%0AaF1.01%0AaF0.99%0AaF0.96%0AaF0.94%0AaF0.92%0AaF0.9%0AaF0.88%0AaF12.95%0Aa. 1 _reflns_shell.d_res_high 7 %28lp0%0AF3.91%0AaF2.49%0AaF1.94%0AaF1.67%0AaF1.52%0AaF1.42%0AaF1.32%0AaF1.25%0AaF1.2%0AaF1.15%0AaF1.11%0AaF1.07%0AaF1.04%0AaF1.01%0AaF0.99%0AaF0.96%0AaF0.94%0AaF0.92%0AaF0.9%0AaF0.88%0AaF0.86%0AaF0.86%0Aa. 1 _reflns_shell.percent_possible_all 7 %28lp0%0AF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF100.0%0AaF94.8%0AaF96.2%0AaF94.0%0AaF94.9%0AaF98.6%0AaF90.1%0AaF95.9%0AaF96.5%0AaF84.3%0AaF84.9%0AaF68.3%0AaF94.3%0Aa. 1 _reflns_shell.number_unique_all 7 %28lp0%0AI24%0AaI54%0AaI78%0AaI83%0AaI73%0AaI76%0AaI83%0AaI77%0AaI76%0AaI86%0AaI77%0AaI79%0AaI83%0AaI79%0AaI73%0AaI101%0AaI73%0AaI85%0AaI83%0AaI106%0AaI104%0AaI1653%0Aa. 1 _reflns_shell.number_measured_all 7 %28lp0%0AF52.08%0AaF142.01999999999998%0AaF211.38%0AaF237.38%0AaF186.88%0AaF190.0%0AaF200.03%0AaF177.87%0AaF161.12%0AaF186.62%0AaF154.0%0AaF150.1%0AaF156.87%0AaF142.20000000000002%0AaF119.72%0AaF162.61%0AaF102.19999999999999%0AaF132.6%0AaF101.25999999999999%0AaF120.83999999999999%0AaF89.44%0AaF3173.7599999999998%0Aa. 1 _reflns_shell.meanI_over_sigI_all 7 %28lp0%0AF23.4%0AaF26.05%0AaF24.83%0AaF25.46%0AaF22.75%0AaF22.6%0AaF20.47%0AaF19.67%0AaF17.02%0AaF17.6%0AaF16.75%0AaF15.29%0AaF15.42%0AaF13.39%0AaF12.94%0AaF13.79%0AaF12.54%0AaF12.73%0AaF10.32%0AaF10.35%0AaF10.02%0AaF17.0%0Aa. 1 _reflns_shell.Rmerge_I_all 7 %28lp0%0AF6.34%0AaF7.32%0AaF7.39%0AaF7.539999999999999%0AaF7.430000000000001%0AaF6.959999999999999%0AaF7.8100000000000005%0AaF10.37%0AaF8.75%0AaF9.49%0AaF12.4%0AaF11.940000000000001%0AaF11.55%0AaF11.110000000000001%0AaF10.84%0AaF9.71%0AaF8.709999999999999%0AaF8.99%0AaF8.32%0AaF6.87%0AaF8.75%0AaF8.110000000000001%0Aa. 1 _computing.cell_refinement 9 S%27SAINT%20V8.40A%20%28Bruker%20Nano%2C%20Inc.%2C%202019%29%27%0Ap0%0A. 1 _computing.data_reduction 9 S%27SAINT%20V8.40A%20%28Bruker%20Nano%2C%20Inc.%2C%202019%29%27%0Ap0%0A. 1 _cell.length_a 9 F6.257165582189737%0A. 1 _cell.length_a_esd 9 F0.0005%0A. 1 _cell.length_b 9 F11.763028088224676%0A. 1 _cell.length_b_esd 9 F0.0009%0A. 1 _cell.length_c 9 F13.03873791604245%0A. 1 _cell.length_c_esd 9 F0.001%0A. 1 _cell.angle_alpha 9 F90.000000196287%0A. 1 _cell.angle_alpha_esd 9 N. 1 _cell.angle_beta 9 F96.65724457879215%0A. 1 _cell.angle_beta_esd 9 F0.0027%0A. 1 _cell.angle_gamma 9 F90.00000042794392%0A. 1 _cell.angle_gamma_esd 9 N. 1 _cell.volume 9 F953.2222313645191%0A. 1 _cell.volume_esd 9 F0.181%0A. 1 _space_group.crystal_system 9 S%27monoclinic%27%0Ap0%0A. 1 _diffrn_detector.area_resol_mean 9 F7.3909836%0A. 1 _bruker_diffrn_runs.distance_error 9 F0.8210000000000001%0A. 1 _cell_measurement.reflns_used 9 I9203%0A. 1 _cell_measurement.theta_min 9 F3.4126%0A. 1 _cell_measurement.theta_max 9 F63.7812%0A. 1 _cell_measurement.wavelength 9 F1.54184%0A. 1 _diffrn_reflns.bruker_number_gt 9 I20274%0A. 1 _diffrn_reflns.number 9 I20607%0A. 1 _diffrn_reflns.theta_max 9 F63.7816%0A. 1 _diffrn_reflns.reduction_process 9 S%27narrow-frame%27%0Ap0%0A. 1 _diffrn_reflns.bruker_av_norm_I 9 F45388.65015572%0A. 1 _diffrn_measurement.details 9 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