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                  9.41874(9) 
_cell_length_b                  9.54343(9) 
_cell_length_c                  11.26662(9) 
_cell_angle_alpha               91.0326(7) 
_cell_angle_beta                106.0939(8) 
_cell_angle_gamma               100.5953(8) 
_cell_volume                    953.888(15) 
_cell_measurement_temperature   99.99(10) 
_cell_measurement_reflns_used   23730
_cell_measurement_theta_min     4.0740
_cell_measurement_theta_max     75.4860
_cell_oxdiff_length_a                  9.41874(9) 
_cell_oxdiff_length_b                  9.54343(9) 
_cell_oxdiff_length_c                  11.26662(9) 
_cell_oxdiff_angle_alpha               91.0326(7) 
_cell_oxdiff_angle_beta                106.0939(8) 
_cell_oxdiff_angle_gamma               100.5953(8) 
_cell_oxdiff_volume                    953.888(15) 
_cell_oxdiff_measurement_reflns_used   23730
_exptl_crystal_description                block
_exptl_crystal_colour                     colourless
_exptl_crystal_size_max                             0.200
_exptl_crystal_size_mid                             0.150
_exptl_crystal_size_min                             0.100
_exptl_absorpt_coefficient_mu                       0.020
_exptl_absorpt_correction_T_min                   0.66848
_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           0.607
_oxdiff_exptl_absorpt_empirical_full_max           8.590
_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 24696
_diffrn_reflns_av_R_equivalents 0.0843
_diffrn_reflns_av_sigmaI/netI 0.0347
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_theta_min 4.0948
_diffrn_reflns_theta_max 75.5945
_diffrn_measured_fraction_theta_max 0.9053
_diffrn_reflns_theta_full 66.9682
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0614935000
_diffrn_orient_matrix_UB_12      -0.1271612000
_diffrn_orient_matrix_UB_13      -0.0383608000
_diffrn_orient_matrix_UB_21       0.1601017000
_diffrn_orient_matrix_UB_22       0.0922758000
_diffrn_orient_matrix_UB_23       0.0365259000
_diffrn_orient_matrix_UB_31       0.0270409000
_diffrn_orient_matrix_UB_32      -0.0492974000
_diffrn_orient_matrix_UB_33       0.1325004000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    101.00 127.00   0.50    0.05    --   56.00  77.00 -56.47   52
  2  ω     43.00  70.00   0.50    0.05    --   68.00  77.00  31.45   54
  3  ω     39.00  69.00   0.50    0.05    --   64.00  74.00  23.27   60
  4  ω     38.00  64.00   0.50    0.05    --   60.00  73.00   3.35   52
  5  ω     31.00  59.00   0.50    0.05    --   56.00  77.00 -56.47   56
  6  ω     31.00  57.00   0.50    0.05    --   56.00  76.00-142.07   52
  7  ω    141.00 167.00   0.50    0.05    --  105.85  29.00  37.00   52
  8  ω    109.00 135.00   0.50    0.05    --  105.85  29.00  37.00   52
  9  ω     35.00  61.00   0.50    0.05    --   60.00  74.00 127.18   52
 10  ω     17.00  42.00   0.50    0.05    --   48.00  89.00 164.44   50
 11  ω     12.00  37.00   0.50    0.05    --   44.00  91.00  24.43   50
 12  ω     16.00  41.00   0.50    0.05    --   48.00  90.00  -6.68   50
 13  ω      1.00  26.00   0.50    0.05    --   36.00  98.00 -64.50   50
 14  ω     15.00  40.00   0.50    0.05    --   48.00  92.00 -99.48   50
 15  ω     25.00  83.00   0.50    0.05    --   44.84  19.00 -30.00  116
 16  ω     61.00 103.00   0.50    0.05    --   44.84  77.00 150.00   84
 17  ω     19.00  44.00   0.50    0.05    --   44.84  77.00 150.00   50
 18  ω     23.00  52.00   0.50    0.05    --   48.00  76.00  87.23   58
 19  ω     30.00  77.00   0.50    0.05    --   44.84  38.00  90.00   94
 20  ω     81.00 116.00   0.50    0.05    --   44.84  38.00  90.00   70
 21  ω     30.00  69.00   0.50    0.05    --   44.84  29.00  37.00   78
 22  ω     70.00 111.00   0.50    0.05    --   44.84  57.00-150.00   82
 23  ω     28.00  58.00   0.50    0.05    --   44.84  57.00-150.00   60
 24  ω     -6.00  34.00   0.50    0.05    --   44.84 -29.00-124.00   80
 25  ω     82.00 111.00   0.50    0.05    --  105.85-125.00 -30.00   58
 26  ω     19.00  93.00   0.50    0.05    --   44.84-125.00 120.00  148
 27  ω     63.00 112.00   0.50    0.05    --  105.85-125.00 150.00   98
 28  ω     79.00 112.00   0.50    0.05    --  105.85-125.00 -60.00   66
 29  ω     39.00  71.00   0.50    0.05    --  105.85-125.00 -60.00   64
 30  ω     38.00  84.00   0.50    0.05    --  105.85 -94.00-180.00   92
 31  ω     34.00  99.00   0.50    0.05    --  105.85 -94.00-150.00  130
 32  ω     33.00  69.00   0.50    0.05    --  105.85 -94.00 -60.00   72
 33  ω     75.00 104.00   0.50    0.05    --  105.85 -94.00 -60.00   58
 34  ω     79.00 104.00   0.50    0.05    --  105.85 -94.00  60.00   50
 35  ω     40.00  65.00   0.50    0.05    --  105.85 -94.00  60.00   50
 36  ω     38.00  64.00   0.50    0.05    --  105.85 -61.00   0.00   52
 37  ω    115.00 176.00   0.50    0.05    --  105.85 125.00 120.00  122
 38  ω    -80.00 -27.00   0.50    0.05    --  -44.84 -60.00  72.22  106
 39  ω   -120.00 -93.00   0.50    0.05    --  -44.84 -29.00-124.00   54
 40  ω    -89.00 -62.00   0.50    0.05    --  -44.84 -29.00-124.00   54
 41  ω    -56.00 -26.00   0.50    0.05    --  -44.84 -57.00-180.00   60
 42  ω    -70.00 -38.00   0.50    0.05    --  -64.00 -77.00-153.83   64
 43  ω    -87.00 -62.00   0.50    0.05    --  -88.00 -77.00-128.41   50
 44  ω   -161.00-132.00   0.50    0.05    --  -88.00 -77.00-128.41   58
 45  ω   -173.00-140.00   0.50    0.05    -- -100.00 -77.00-180.00   66
 46  ω   -126.00 -74.00   0.50    0.05    -- -100.00 -77.00-180.00  104
 47  ω   -141.00 -75.00   0.50    0.05    -- -100.00 -77.00 -72.23  132
 48  ω    -75.00 -50.00   0.50    0.05    --  -76.00 -77.00 -38.78   50
 49  ω   -131.00 -76.00   0.50    0.05    -- -100.00 -77.00   0.00  110
 50  ω   -168.00-136.00   0.50    0.05    -- -100.00 -77.00  60.00   64
 51  ω   -162.00-136.00   0.50    0.05    -- -100.00 -77.00   0.00   52
 52  ω   -140.00 -76.00   0.50    0.05    -- -100.00 -77.00  30.00  128
 53  ω   -109.00 -81.00   0.50    0.05    -- -100.00 -77.00  60.00   56
 54  ω    -66.00 -40.00   0.50    0.05    --  -64.00 -76.00  43.01   52
 55  ω    -84.00 -50.00   0.50    0.05    --  -76.00 -76.00  85.30   68
 56  ω    -80.00 -54.00   0.50    0.05    --  -80.00 -77.00 122.08   52
 57  ω    -77.00 -51.00   0.50    0.05    --  -76.00 -76.00 136.25   52
 58  ω   -172.00 -76.00   0.50    0.05    -- -100.00 -77.00 150.00  192
 59  ω   -149.00-123.00   0.50    0.05    --  -88.00 -76.00  64.52   52
 60  ω    -90.00 -63.00   0.50    0.05    --  -88.00 -76.00  64.52   54
 61  ω   -107.00 -75.00   0.50    0.05    -- -100.00 -76.00 170.79   64
 62  ω   -165.00-130.00   0.50    0.05    -- -100.00 -76.00 170.79   70
 63  ω   -151.00 -71.00   0.50    0.05    --  -96.00 -76.00 -95.85  160
 64  ω    -76.00 -51.00   0.50    0.05    --  -76.00 -76.00 -79.19   50
 65  ω    -72.00 -39.00   0.50    0.05    --  -64.00 -76.00-104.26   66
 66  ω    -97.00 -71.00   0.50    0.05    --  -96.00 -76.00-174.94   52
 67  ω    -85.00 -59.00   0.50    0.05    --  -84.00 -74.00-147.17   52
 68  ω   -102.00 -77.00   0.50    0.05    -- -100.00 -75.00-164.00   50
 69  ω   -169.00-126.00   0.50    0.05    -- -100.00 -75.00-164.00   86
 70  ω   -146.00-120.00   0.50    0.05    --  -88.00 -74.00 -55.29   52
 71  ω   -155.00 -76.00   0.50    0.05    -- -100.00 -75.00 -20.89  158
 72  ω    -95.00 -64.00   0.50    0.05    --  -88.00 -74.00 -55.29   62
 73  ω    -88.00 -62.00   0.50    0.05    --  -84.00 -73.00  69.26   52
 74  ω   -101.00 -70.00   0.50    0.05    --  -92.00 -74.00 100.23   62
 75  ω    -78.00 -48.00   0.50    0.05    --  -72.00 -72.00 138.61   60
 76  ω    -75.00 -50.00   0.50    0.05    --  -72.00 -70.00 153.49   50
 77  ω    -76.00 -50.00   0.50    0.05    --  -72.00 -71.00 177.26   52
 78  ω   -149.00 -78.00   0.50    0.05    -- -100.00 -68.00 118.39  142
 79  ω   -160.00-111.00   0.50    0.05    --  -92.00 -74.00 100.23   98
 80  ω   -169.00 -80.00   0.50    0.05    -- -100.00 -69.00  11.52  178
 81  ω    -87.00 -59.00   0.50    0.05    --  -80.00 -66.00  32.26   56
 82  ω    -97.00 -63.00   0.50    0.05    --  -84.00 -66.00 -30.04   68
 83  ω    -90.00 -57.00   0.50    0.05    --  -76.00 -66.00 -19.47   66
 84  ω    -83.00 -57.00   0.50    0.05    --  -80.00 -69.00 -97.04   52
 85  ω    -87.00 -62.00   0.50    0.05    --  -84.00 -66.00-102.34   50
 86  ω    -89.00 -59.00   0.50    0.05    --  -80.00 -64.00-140.69   60
 87  ω    -94.00 -69.00   0.50    0.05    --  -88.00 -64.00  15.67   50
 88  ω   -110.00 -69.00   0.50    0.05    --  -88.00 -64.00  70.50   82
 89  ω    -90.00 -61.00   0.50    0.05    --  -80.00 -65.00 172.04   58
 90  ω   -108.00 -68.00   0.50    0.05    --  -88.00 -63.00 128.41   80
 91  ω   -144.00-113.00   0.50    0.05    --  -88.00 -63.00 128.41   62
 92  ω   -156.00-130.00   0.50    0.05    --  -88.00 -64.00  70.50   52
 93  ω   -156.00 -82.00   0.50    0.05    -- -100.00 -59.00 -70.96  148
 94  ω    -77.00 -52.00   0.50    0.05    --  -68.00 -61.00-142.76   50
 95  ω   -101.00 -68.00   0.50    0.05    --  -88.00 -62.00-136.52   66
 96  ω   -107.00 -82.00   0.50    0.05    -- -100.00 -61.00-150.00   50
 97  ω   -109.00 -81.00   0.50    0.05    -- -100.00 -57.00-170.16   56
 98  ω   -171.00-122.00   0.50    0.05    -- -100.00 -61.00-150.00   98
 99  ω   -171.00-145.00   0.50    0.05    -- -100.00 -57.00-170.16   52
100  ω   -175.00 -89.00   0.50    0.05    -- -100.00 -29.00-124.00  172
101  ω   -154.00 -83.00   0.50    0.05    -- -100.00 -52.00  53.91  142
102  ω    -27.00   1.00   0.50    0.05    --  -44.84  29.00  37.00   56
103  ω    -69.00 -26.00   0.50    0.05    -- -100.00  61.00 -90.00   86
104  ω    -69.00 -37.00   0.50    0.05    -- -100.00  61.00  60.00   64
105  ω    -67.00 -28.00   0.50    0.05    -- -100.00  61.00 120.00   78
106  ω    -66.00 -37.00   0.50    0.05    -- -100.00  61.00 150.00   58
107  ω    -44.00 -14.00   0.50    0.05    --  -44.84 125.00  90.00   60
108  ω    -91.00 -52.00   0.50    0.05    --  -44.84 125.00  90.00   78
109  ω   -108.00 -79.00   0.50    0.05    -- -100.00 125.00 120.00   58
110  ω    -67.00 -33.00   0.50    0.05    -- -100.00 125.00 120.00   68
111  ω   -111.00 -29.00   0.50    0.05    -- -100.00 125.00  30.00  164
;
_diffrn_measurement_method 'ω scans'
_diffrn_oxdiff_digest_frames
;
018a48e176e4e2b13185fcf337493b5b10000626d7b
;
_diffrn_oxdiff_digest_hkl
;
011ed0fad8943cdd8ae0e4c65702c41bf884a9
;
_space_group_IT_number 1
_space_group_crystal_system triclinic
_space_group_name_H-M_alt 'P 1'
_reflns_odcompleteness_completeness		99.85
_reflns_odcompleteness_theta		66.97
_reflns_odcompleteness_iscentric		1
_chemical_oxdiff_formula 'C H O N Br'
_chemical_oxdiff_usercomment CHO
