data_xcalibur
_audit_creation_date           2017-07-21
_audit_creation_method         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection     'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement     'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction      'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_cell_length_a                  10.4890(3) 
_cell_length_b                  10.0780(3) 
_cell_length_c                  18.2265(5) 
_cell_angle_alpha               90.0 
_cell_angle_beta                99.183(3) 
_cell_angle_gamma               90.0 
_cell_volume                    1901.99(10) 
_cell_formula_units_Z                      2.00
_cell_measurement_temperature   173.00(10) 
_cell_measurement_reflns_used   2282
_cell_measurement_theta_min     2.9060
_cell_measurement_theta_max     28.1600
_cell_oxdiff_length_a                  10.4906(6) 
_cell_oxdiff_length_b                  10.0771(5) 
_cell_oxdiff_length_c                  18.2264(9) 
_cell_oxdiff_angle_alpha               89.988(4) 
_cell_oxdiff_angle_beta                99.203(4) 
_cell_oxdiff_angle_gamma               89.982(4) 
_cell_oxdiff_volume                    1901.99(17) 
_cell_oxdiff_measurement_reflns_used   2282
_exptl_crystal_size_max                             0.240
_exptl_crystal_size_mid                             0.210
_exptl_crystal_size_min                             0.124
_exptl_crystal_density_diffrn                       1.813
_exptl_crystal_F_000                             1120.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
  -1    0    1 0.0634
   1    0   -1 0.0604
   0    0    1 0.0657
   0    0   -1 0.0797
   0    1    1 0.0745
   0   -1   -1 0.1145
   0   -1    1 0.1141
   0    1   -1 0.1161
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
-1.0000  0.0000  1.0000  0.0046  0.0732  0.0005
 1.0000 -0.0000 -1.0000 -0.0046 -0.0732 -0.0005
-0.0000  0.0000  1.0000 -0.0347  0.0176 -0.0067
 0.0000 -0.0000 -1.0000  0.0347 -0.0176  0.0067
-0.0000  1.0000  1.0000 -0.0479  0.0179  0.0624
 0.0000 -1.0000 -1.0000  0.0479 -0.0179 -0.0624
 0.0000 -1.0000  1.0000 -0.0214  0.0172 -0.0759
-0.0000  1.0000 -1.0000  0.0214 -0.0172  0.0759
_exptl_absorpt_coefficient_mu                       3.195
_exptl_absorpt_correction_T_min                     0.567
_exptl_absorpt_correction_T_max                     0.726
_exptl_absorpt_correction_type            analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min           0.971
_oxdiff_exptl_absorpt_empirical_full_max           1.028
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature 173.00(10) 
_diffrn_ambient_environment N~2~
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Eos'
_diffrn_detector 'CCD plate'
_diffrn_detector_type Eos
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number 6560
_diffrn_reflns_av_R_equivalents 0.0225
_diffrn_reflns_av_sigmaI/netI 0.0422
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_theta_min 2.2638
_diffrn_reflns_theta_max 28.2479
_diffrn_measured_fraction_theta_max 0.8146
_diffrn_reflns_theta_full 24.9737
_diffrn_measured_fraction_theta_full 0.9885
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0392482000
_diffrn_orient_matrix_UB_12      -0.0132432000
_diffrn_orient_matrix_UB_13      -0.0346512000
_diffrn_orient_matrix_UB_21      -0.0556623000
_diffrn_orient_matrix_UB_22       0.0003432000
_diffrn_orient_matrix_UB_23       0.0175537000
_diffrn_orient_matrix_UB_31      -0.0072674000
_diffrn_orient_matrix_UB_32       0.0691296000
_diffrn_orient_matrix_UB_33      -0.0067362000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      4.00  82.00   1.00    3.23    --   14.27  57.00   0.00   78
  2  ω     -7.00  77.00   1.00    3.23    --   14.27  77.00  90.00   84
;
_diffrn_measurement_method 'ω scans'
_symmetry_space_group_name_H-M_alt 'P 1 21/c 1'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_cell_setting monoclinic
_space_group_IT_number 14
_space_group_crystal_system monoclinic
_space_group_name_H-M_alt 'P 1 21/c 1'
_reflns_odcompleteness_completeness		98.85
_reflns_odcompleteness_theta		24.97
_reflns_odcompleteness_iscentric		1
_chemical_oxdiff_formula 'C36 H32 Ag2 Br2 F6 N6'
