Commit 6ab9f9a2 authored by trappn's avatar trappn
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parent 9745a5fe
data_xcalibur
_audit_creation_date 2018-11-22
_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 5.1821(4)
_cell_length_b 6.4417(4)
_cell_length_c 9.5853(9)
_cell_angle_alpha 109.547(7)
_cell_angle_beta 105.667(7)
_cell_angle_gamma 90.017(6)
_cell_volume 288.88(4)
_cell_formula_units_Z 1
_cell_measurement_temperature 99.98(10)
_cell_measurement_reflns_used 2146
_cell_measurement_theta_min 5.0930
_cell_measurement_theta_max 77.7070
_cell_oxdiff_length_a 5.1821(4)
_cell_oxdiff_length_b 6.4417(4)
_cell_oxdiff_length_c 9.5853(9)
_cell_oxdiff_angle_alpha 109.547(7)
_cell_oxdiff_angle_beta 105.667(7)
_cell_oxdiff_angle_gamma 90.017(6)
_cell_oxdiff_volume 288.88(4)
_cell_oxdiff_measurement_reflns_used 2146
_exptl_absorpt_correction_T_min 0.92593
_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 0.821
_oxdiff_exptl_absorpt_empirical_full_max 1.358
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature 99.98(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 2651
_diffrn_reflns_av_R_equivalents 0.0300
_diffrn_reflns_av_sigmaI/netI 0.0273
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_theta_min 5.1109
_diffrn_reflns_theta_max 78.0212
_diffrn_measured_fraction_theta_max 0.6014
_diffrn_reflns_theta_full 66.9682
_diffrn_measured_fraction_theta_full 0.9737
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0225864000
_diffrn_orient_matrix_UB_12 -0.0677018000
_diffrn_orient_matrix_UB_13 0.1362544000
_diffrn_orient_matrix_UB_21 0.2056726000
_diffrn_orient_matrix_UB_22 0.1967977000
_diffrn_orient_matrix_UB_23 0.1130274000
_diffrn_orient_matrix_UB_31 -0.2312600000
_diffrn_orient_matrix_UB_32 0.1474454000
_diffrn_orient_matrix_UB_33 0.0187372000
_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 -26.00 17.00 0.50 0.43 -- -49.37 77.00 90.00 86
2 \w -59.00 -32.00 0.50 0.43 -- -49.37 77.00 90.00 54
3 \w -95.00 -35.00 0.50 1.50 -- -70.00 125.00 0.00 120
4 \w -141.00 -61.00 0.50 1.50 -- -70.00 -19.00 150.00 160
5 \w -131.00 -76.00 0.50 1.50 -- -70.00-125.00 90.00 110
6 \w -78.00 -53.00 0.50 0.43 -- -49.37-149.00 18.00 50
7 \w -142.00-100.00 0.50 1.50 -- -70.00 -19.00-120.00 84
8 \w -96.00 -58.00 0.50 1.50 -- -70.00 -19.00-120.00 76
9 \w -121.00 -72.00 0.50 0.43 -- -49.37-123.00-178.00 98
10 \w 83.00 109.00 0.50 1.50 -- 110.00 -99.00-180.00 52
11 \w 87.00 113.00 0.50 1.50 -- 110.00 -77.00-120.00 52
12 \w 95.00 121.00 0.50 1.50 -- 110.00 -19.00 -90.00 52
13 \w 81.00 109.00 0.50 1.50 -- 110.00 -99.00-120.00 56
14 \w 43.00 74.00 0.50 1.50 -- 110.00 -57.00 -30.00 62
15 \w 97.00 123.00 0.50 1.50 -- 110.00 -19.00 0.00 52
16 \w 114.00 177.00 0.50 1.50 -- 110.00 0.00 90.00 126
17 \w 94.00 120.00 0.50 1.50 -- 110.00 -19.00 120.00 52
18 \w 94.00 119.00 0.50 1.50 -- 110.00 -19.00 150.00 50
19 \w 95.00 123.00 0.50 1.50 -- 110.00 -19.00 90.00 56
20 \w 69.00 110.00 0.50 1.50 -- 110.00 -99.00 0.00 82
21 \w 88.00 121.00 0.50 1.50 -- 110.00-125.00 90.00 66
22 \w 52.00 81.00 0.50 1.50 -- 110.00 -57.00 150.00 58
23 \w 41.00 80.00 0.50 1.50 -- 110.00 0.00 90.00 78
24 \w 38.00 66.00 0.50 1.50 -- 110.00 -57.00 60.00 56
25 \w 56.00 86.00 0.50 1.50 -- 110.00 -77.00 90.00 60
26 \w 48.00 73.00 0.50 1.50 -- 110.00-125.00 90.00 50
27 \w 39.00 64.00 0.50 1.50 -- 110.00 -57.00 30.00 50
28 \w 40.00 65.00 0.50 1.50 -- 110.00 -99.00 0.00 50
29 \w 46.00 72.00 0.50 1.50 -- 110.00 -77.00-120.00 52
30 \w 48.00 80.00 0.50 1.50 -- 110.00 -99.00-180.00 64
31 \w 50.00 77.00 0.50 1.50 -- 110.00 -57.00-120.00 54
32 \w 47.00 72.00 0.50 1.50 -- 110.00 -57.00-180.00 50
33 \w 41.00 75.00 0.50 1.50 -- 110.00 -99.00-120.00 68
34 \w 94.00 124.00 0.50 1.50 -- 110.00 77.00 -60.00 60
35 \w 145.00 171.00 0.50 1.50 -- 110.00 77.00 -60.00 52
36 \w 108.00 141.00 0.50 1.50 -- 110.00 123.00 -98.00 66
;
_diffrn_measurement_method '\w scans'
_diffrn_oxdiff_ac3_digest_frames
;
01443c4a650d5d50e05f1a0ab78595164002464d72e
;
_diffrn_oxdiff_ac3_digest_hkl
;
011e12d4a562b8a4a3a898f1e4efb6a6785677
;
_space_group_IT_number 1
_space_group_crystal_system triclinic
_space_group_name_H-M_alt 'P 1'
_reflns_odcompleteness_completeness 97.37
_reflns_odcompleteness_theta 66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula 'Ca C2 O2 H4'
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