Commit 6deff7b9 authored by trappn's avatar trappn
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parent 636f6c05
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 4.1759(6)
_cell_length_b 5.8028(15)
_cell_length_c 13.617(2)
_cell_angle_alpha 87.930(17)
_cell_angle_beta 89.914(12)
_cell_angle_gamma 80.145(16)
_cell_volume 324.88(11)
_cell_formula_units_Z 2.00
_cell_measurement_temperature 100.02(15)
_cell_measurement_reflns_used 667
_cell_measurement_theta_min 6.4970
_cell_measurement_theta_max 53.1440
_cell_oxdiff_length_a 4.1759(6)
_cell_oxdiff_length_b 5.8028(15)
_cell_oxdiff_length_c 13.617(2)
_cell_oxdiff_angle_alpha 87.930(17)
_cell_oxdiff_angle_beta 89.914(12)
_cell_oxdiff_angle_gamma 80.145(16)
_cell_oxdiff_volume 324.88(11)
_cell_oxdiff_measurement_reflns_used 667
_exptl_crystal_size_max 0.126
_exptl_crystal_size_mid 0.022
_exptl_crystal_size_min 0.011
_exptl_crystal_density_diffrn 1.498
_exptl_crystal_F_000 168.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 9 0.0054
0 0 -9 0.0054
-3 0 0 0.0155
3 0 0 0.0064
0 4 0 0.0657
0 -4 0 0.0541
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
-0.0063 -0.0075 8.9935 0.0553 -1.0160 -0.0399
0.0063 0.0075 -8.9935 -0.0553 1.0160 0.0399
-3.0021 -0.0003 0.0050 0.2157 -0.0290 1.1028
3.0021 0.0003 -0.0050 -0.2157 0.0290 -1.1028
0.0013 4.0003 -0.0098 1.0736 0.1014 -0.0197
-0.0013 -4.0003 0.0098 -1.0736 -0.1014 0.0197
_exptl_absorpt_coefficient_mu 4.589
_exptl_absorpt_correction_T_min 0.729
_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 0.600
_oxdiff_exptl_absorpt_empirical_full_max 1.786
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature 100.02(15)
_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 1247
_diffrn_reflns_av_R_equivalents 0.0261
_diffrn_reflns_av_sigmaI/netI 0.0346
_diffrn_reflns_limit_h_min -4
_diffrn_reflns_limit_h_max 4
_diffrn_reflns_limit_k_min -5
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_theta_min 3.2478
_diffrn_reflns_theta_max 53.5017
_diffrn_measured_fraction_theta_max 0.9364
_diffrn_reflns_theta_full 50.3791
_diffrn_measured_fraction_theta_full 0.9751
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0718619000
_diffrn_orient_matrix_UB_12 0.2684285000
_diffrn_orient_matrix_UB_13 0.0063227000
_diffrn_orient_matrix_UB_21 0.0094804000
_diffrn_orient_matrix_UB_22 0.0250683000
_diffrn_orient_matrix_UB_23 -0.1129395000
_diffrn_orient_matrix_UB_31 -0.3673614000
_diffrn_orient_matrix_UB_32 -0.0048069000
_diffrn_orient_matrix_UB_33 -0.0046994000
_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 46.00 71.00 0.50 7.00 -- -0.94 57.00 90.00 50
2 \w 59.00 85.00 0.50 7.00 -- 55.51 178.00 60.00 52
3 \w 96.00 125.00 0.50 7.00 -- 55.51 178.00 60.00 58
4 \w 61.00 87.00 0.50 7.00 -- 55.51 178.00-180.00 52
5 \w -69.00 10.00 0.50 7.00 -- -57.39 57.00 60.00 158
6 \w -67.00 18.00 0.50 7.00 -- -57.39 38.00-120.00 170
7 \w 80.00 107.00 0.50 7.00 -- 55.51-130.00-123.00 54
8 \w 46.00 73.00 0.50 7.00 -- 55.51 -77.00 -60.00 54
9 \w 46.00 77.00 0.50 7.00 -- 55.51 -77.00 60.00 62
10 \w -7.00 29.00 0.50 7.00 -- 55.51 -77.00 -60.00 72
11 \w -116.00 -40.00 0.50 7.00 -- -57.39 -77.00 -90.00 152
12 \w -112.00 -45.00 0.50 7.00 -- -57.39 -38.00 90.00 134
13 \w -96.00 -68.00 0.50 7.00 -- -57.39 130.00 -52.00 56
;
_diffrn_measurement_method '\w scans'
_diffrn_oxdiff_ac3_digest_frames
;
016f1bf58dd32140dd5d2d28bf5f859b5f01124b885
;
_diffrn_oxdiff_ac3_digest_hkl
;
015cf83c4f35633673caba13641fd2587000b4
;
_space_group_IT_number 2
_space_group_crystal_system triclinic
_space_group_name_H-M_alt 'P -1'
_reflns_odcompleteness_completeness 97.51
_reflns_odcompleteness_theta 50.38
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula C6H6ClFN
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