Commit 92a07f35 authored by trappn's avatar trappn
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parent af78ac42
data_xcalibur
_audit_creation_date 2019-01-30
_audit_creation_method 'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection 'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction 'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_cell_length_a 7.98028(16)
_cell_length_b 5.68986(14)
_cell_length_c 16.1267(3)
_cell_angle_alpha 90.0
_cell_angle_beta 93.7983(18)
_cell_angle_gamma 90.0
_cell_volume 730.65(3)
_cell_measurement_temperature 100.01(10)
_cell_measurement_reflns_used 5722
_cell_measurement_theta_min 5.4910
_cell_measurement_theta_max 79.3920
_cell_oxdiff_length_a 7.9838(2)
_cell_oxdiff_length_b 5.68909(15)
_cell_oxdiff_length_c 16.1219(3)
_cell_oxdiff_angle_alpha 89.9773(18)
_cell_oxdiff_angle_beta 93.8040(19)
_cell_oxdiff_angle_gamma 90.036(2)
_cell_oxdiff_volume 730.65(3)
_cell_oxdiff_measurement_reflns_used 5722
_exptl_absorpt_correction_T_min 0.80917
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.687
_oxdiff_exptl_absorpt_empirical_full_max 1.493
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature 100.01(10)
_diffrn_ambient_environment N~2~
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (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, Dualflex, Pilatus 300K'
_diffrn_detector 'CCD plate'
_diffrn_detector_type 'Pilatus 300K'
_diffrn_reflns_number 8347
_diffrn_reflns_av_R_equivalents 0.0327
_diffrn_reflns_av_sigmaI/netI 0.0463
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_theta_min 5.4984
_diffrn_reflns_theta_max 79.7381
_diffrn_measured_fraction_theta_max 0.9688
_diffrn_reflns_theta_full 66.9682
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.1004143000
_diffrn_orient_matrix_UB_12 -0.0371289000
_diffrn_orient_matrix_UB_13 0.0773190000
_diffrn_orient_matrix_UB_21 -0.1611602000
_diffrn_orient_matrix_UB_22 -0.0374665000
_diffrn_orient_matrix_UB_23 -0.0564389000
_diffrn_orient_matrix_UB_31 0.0366523000
_diffrn_orient_matrix_UB_32 -0.2656053000
_diffrn_orient_matrix_UB_33 -0.0028124000
_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 -85.00 -49.00 0.50 0.17 -- -70.00 -77.00 0.00 72
2 \w -115.00 -74.00 0.50 0.10 -- -49.37 -77.00 30.00 82
3 \w -85.00 -48.00 0.50 0.17 -- -70.00 -73.00 42.52 74
4 \w -77.00 -50.00 0.50 0.17 -- -70.00 -69.00 -2.17 54
5 \w -81.00 -55.00 0.50 0.17 -- -70.00 -77.00 -60.00 52
6 \w -136.00-110.00 0.50 0.17 -- -70.00 -73.00 42.52 52
7 \w -98.00 -63.00 0.50 0.17 -- -70.00 -57.00 90.00 70
8 \w -72.00 -45.00 0.50 0.17 -- -70.00 -79.00 68.88 54
9 \w -74.00 -49.00 0.50 0.17 -- -70.00 -77.00 30.00 50
10 \w -86.00 -60.00 0.50 0.17 -- -70.00 -77.00 -30.00 52
11 \w -136.00-110.00 0.50 0.17 -- -70.00 -57.00 90.00 52
12 \w -78.00 -50.00 0.50 0.10 -- -49.37 -38.00 30.00 56
13 \w 59.00 99.00 0.50 0.17 -- 110.00 -99.00 -30.00 80
14 \w 96.00 123.00 0.50 0.17 -- 110.00 57.00 -30.00 54
15 \w 135.00 177.00 0.50 0.17 -- 110.00 77.00 0.00 84
16 \w 88.00 125.00 0.50 0.17 -- 110.00 77.00 0.00 74
17 \w 86.00 113.00 0.50 0.17 -- 110.00 77.00 30.00 54
18 \w 120.00 159.00 0.50 0.17 -- 110.00 77.00 30.00 78
19 \w 129.00 177.00 0.50 0.17 -- 110.00 77.00 90.00 96
20 \w 87.00 113.00 0.50 0.17 -- 110.00 77.00 90.00 52
21 \w 92.00 156.00 0.50 0.17 -- 110.00 77.00 60.00 128
22 \w 100.00 125.00 0.50 0.17 -- 110.00 38.00 60.00 50
23 \w 44.00 75.00 0.50 0.10 -- 49.37 19.00 60.00 62
24 \w 45.00 133.00 0.50 0.17 -- 110.00 -77.00 150.00 176
25 \w 46.00 131.00 0.50 0.17 -- 110.00 -77.00 -30.00 170
26 \w 38.00 83.00 0.50 0.17 -- 110.00 -57.00-120.00 90
27 \w -67.00 -26.00 0.50 0.10 -- -49.37 -77.00 90.00 82
28 \w -52.00 -26.00 0.50 0.10 -- -49.37 -77.00 30.00 52
29 \w -61.00 -34.00 0.50 0.10 -- -49.37 -57.00 90.00 54
30 \w -116.00 -90.00 0.50 0.10 -- -49.37 -77.00 90.00 52
31 \w -45.00 -7.00 0.50 0.17 -- -70.00 77.00-180.00 76
32 \w -89.00 -48.00 0.50 0.17 -- -70.00 77.00-180.00 82
33 \w -113.00 -43.00 0.50 0.10 -- -49.37 178.00 -90.00 140
34 \w 91.00 116.00 0.50 0.17 -- 110.00 77.00 -60.00 50
35 \w 91.00 172.00 0.50 0.17 -- 110.00 77.00 -30.00 162
36 \w 147.00 173.00 0.50 0.17 -- 110.00 77.00 -60.00 52
37 \w 96.00 122.00 0.50 0.17 -- 110.00 57.00 0.00 52
38 \w 105.00 132.00 0.50 0.17 -- 110.00 38.00 30.00 54
39 \w 96.00 121.00 0.50 0.17 -- 110.00 57.00 60.00 50
40 \w 108.00 147.00 0.50 0.17 -- 110.00 38.00 90.00 78
41 \w 86.00 152.00 0.50 0.17 -- 110.00 77.00 120.00 132
42 \w 102.00 137.00 0.50 0.17 -- 110.00 45.00 108.53 70
;
_diffrn_measurement_method '\w scans'
_diffrn_oxdiff_ac3_digest_frames
;
015b23f935306e278a34a318bba953278b03206d3c7
;
_diffrn_oxdiff_ac3_digest_hkl
;
0187da58f84bc7dcfa18ccb263a990166f59c7
;
_space_group_IT_number 14
_space_group_crystal_system monoclinic
_space_group_name_H-M_alt 'P 1 21/n 1'
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_theta 66.97
_reflns_odcompleteness_iscentric 1
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