Commit 92d57875 authored by trappn's avatar trappn
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parent 0a4f7717
data_xcalibur
_audit_creation_date 2018-12-05
_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 23.7314(4)
_cell_length_b 8.28434(15)
_cell_length_c 20.1903(2)
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 3969.38(10)
_cell_formula_units_Z 12.00
_cell_measurement_temperature 100.00(13)
_cell_measurement_reflns_used 11286
_cell_measurement_theta_min 3.7120
_cell_measurement_theta_max 78.8380
_cell_oxdiff_length_a 23.7341(4)
_cell_oxdiff_length_b 8.28479(16)
_cell_oxdiff_length_c 20.18691(19)
_cell_oxdiff_angle_alpha 90.0221(11)
_cell_oxdiff_angle_beta 90.0102(10)
_cell_oxdiff_angle_gamma 90.0003(14)
_cell_oxdiff_volume 3969.38(11)
_cell_oxdiff_measurement_reflns_used 11286
_exptl_crystal_size_max 0.186
_exptl_crystal_size_mid 0.060
_exptl_crystal_size_min 0.020
_exptl_crystal_density_diffrn 1.579
_exptl_crystal_F_000 2112.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 5 6 0.0890
3 0 -13 0.0288
1 -5 -4 0.0794
-3 0 13 0.0315
-15 0 -2 0.0099
15 0 2 0.0099
2 5 0 0.0932
-10 -4 2 0.0668
14 2 -3 0.0393
-6 5 3 0.0825
-14 -2 -2 0.0293
-14 0 6 0.0180
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0004 5.0031 5.9965 0.0645 0.4789 0.9266
3.0052 -0.0030 -12.9973 -0.1326 -1.0021 0.0090
0.9996 -5.0028 -3.9972 -0.0092 -0.3225 -0.9267
-3.0052 0.0030 12.9973 0.1326 1.0021 -0.0090
-15.0006 -0.0052 -2.0071 0.9806 -0.0917 0.0388
15.0006 0.0052 2.0071 -0.9806 0.0917 -0.0388
2.0022 5.0025 -0.0010 -0.1661 0.0058 0.9244
-10.0033 -4.0040 1.9965 0.6672 0.1816 -0.7217
14.0032 2.0041 -2.9937 -0.9068 -0.2795 0.3416
-5.9997 5.0010 2.9948 0.3377 0.2666 0.9401
-14.0013 -2.0056 -2.0059 0.9305 -0.1013 -0.3353
-14.0035 -0.0025 5.9926 0.8780 0.5135 0.0264
_exptl_absorpt_coefficient_mu 2.699
_exptl_absorpt_correction_T_min 0.702
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.703
_oxdiff_exptl_absorpt_empirical_full_max 1.434
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature 100.00(13)
_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 24067
_diffrn_reflns_av_R_equivalents 0.0344
_diffrn_reflns_av_sigmaI/netI 0.0395
_diffrn_reflns_limit_h_min -29
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_theta_min 3.7252
_diffrn_reflns_theta_max 79.6345
_diffrn_measured_fraction_theta_max 0.7530
_diffrn_reflns_theta_full 66.9682
_diffrn_measured_fraction_theta_full 0.9093
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0647341000
_diffrn_orient_matrix_UB_12 -0.0072866000
_diffrn_orient_matrix_UB_13 -0.0047607000
_diffrn_orient_matrix_UB_21 -0.0040777000
_diffrn_orient_matrix_UB_22 0.0028054000
_diffrn_orient_matrix_UB_23 0.0761551000
_diffrn_orient_matrix_UB_31 -0.0024764000
_diffrn_orient_matrix_UB_32 0.1857870000
_diffrn_orient_matrix_UB_33 -0.0013071000
_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 -57.00 21.00 0.50 2.78 -- -49.12 38.00 -90.00 156
2 \w -78.00 6.00 0.50 9.00 -- -70.00 19.00 0.00 168
3 \w -88.00 -25.00 0.50 9.00 -- -70.00 125.00 0.00 126
4 \w -93.00 -11.00 0.50 9.00 -- -70.00 77.00-120.00 164
5 \w -123.00 -37.00 0.50 2.78 -- -49.12 -19.00 0.00 172
6 \w -103.00 -65.00 0.50 2.78 -- -49.12-140.00 -25.00 76
7 \w -120.00 -56.00 0.50 9.00 -- -70.00 -57.00 -30.00 128
8 \w -123.00 -36.00 0.50 2.78 -- -49.12 -19.00 90.00 174
9 \w -140.00 -90.00 0.50 9.00 -- -70.00 -99.00-120.00 100
10 \w -137.00-110.00 0.50 9.00 -- -70.00 -99.00 150.00 54
11 \w 73.00 99.00 0.50 9.00 -- 110.00 -99.00-180.00 52
12 \w 42.00 71.00 0.50 9.00 -- 110.00 -57.00 -90.00 58
13 \w 94.00 120.00 0.50 9.00 -- 110.00 -19.00-120.00 52
14 \w 97.00 122.00 0.50 9.00 -- 110.00 -19.00-180.00 50
15 \w 95.00 151.50 0.50 9.00 -- 110.00 57.00-120.00 113
;
_diffrn_measurement_method '\w scans'
_diffrn_oxdiff_ac3_digest_frames
;
012ff83d542860ed22b6aa43fd607bcc93016432412
;
_diffrn_oxdiff_ac3_digest_hkl
;
01045816a8518bd1caad9c45e10d8205d4149d
;
_space_group_IT_number 33
_space_group_crystal_system orthorhombic
_space_group_name_H-M_alt 'P n a 21'
_reflns_odcompleteness_completeness 90.93
_reflns_odcompleteness_theta 66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula C8H12BCuF4N4
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