data_xcalibur
_audit_creation_date           2017-11-23
_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                  10.3606(4) 
_cell_length_b                  10.2040(4) 
_cell_length_c                  17.8238(7) 
_cell_angle_alpha               90.0 
_cell_angle_beta                102.325(3) 
_cell_angle_gamma               90.0 
_cell_volume                    1840.89(12) 
_cell_formula_units_Z                      2.00
_cell_measurement_temperature   173.00(14) 
_cell_measurement_reflns_used   2169
_cell_measurement_theta_min     2.9000
_cell_measurement_theta_max     27.9690
_cell_oxdiff_length_a                  10.3578(12) 
_cell_oxdiff_length_b                  10.2046(10) 
_cell_oxdiff_length_c                  17.828(2) 
_cell_oxdiff_angle_alpha               89.868(8) 
_cell_oxdiff_angle_beta                102.326(10) 
_cell_oxdiff_angle_gamma               89.932(8) 
_cell_oxdiff_volume                    1840.9(3) 
_cell_oxdiff_measurement_reflns_used   2169
_exptl_crystal_size_max                             0.296
_exptl_crystal_size_mid                             0.283
_exptl_crystal_size_min                             0.143
_exptl_crystal_density_diffrn                       1.713
_exptl_crystal_F_000                             1048.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
   0    1    1 0.0901
   0    0    1 0.0694
   0   -1   -1 0.1173
   6   -6  -22 0.0732
  -1    0    1 0.0985
   1    0   -1 0.1285
   0    0   -1 0.0738
   0    1   -1 0.1422
   0   -1    1 0.1382
  -9  -11   -2 0.1452
 -14   -2    4 0.1286
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
-0.0000  1.0000  1.0000  0.0611  0.0340 -0.0398
-0.0000  0.0000  1.0000  0.0060  0.0402  0.0021
 0.0000 -1.0000 -1.0000 -0.0611 -0.0340  0.0398
 6.0000 -6.0000 -22.0000 -0.2069 -0.8120  0.5377
-1.0000  0.0000  1.0000 -0.0366  0.0343 -0.0533
 1.0000 -0.0000 -1.0000  0.0366 -0.0343  0.0533
 0.0000 -0.0000 -1.0000 -0.0060 -0.0402 -0.0021
-0.0000  1.0000 -1.0000  0.0492 -0.0464 -0.0439
 0.0000 -1.0000  1.0000 -0.0492  0.0464  0.0439
-9.0000 -11.0000 -2.0000 -1.0015 -0.0661 -0.0424
-14.0000 -2.0000  4.0000 -0.6820  0.0896 -0.6834
_exptl_absorpt_coefficient_mu                       3.392
_exptl_absorpt_correction_T_min                     0.487
_exptl_absorpt_correction_T_max                     0.704
_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           0.960
_oxdiff_exptl_absorpt_empirical_full_max           1.059
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature 173.00(14) 
_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 6445
_diffrn_reflns_av_R_equivalents 0.0254
_diffrn_reflns_av_sigmaI/netI 0.0439
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -5
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_theta_min 2.3134
_diffrn_reflns_theta_max 28.3132
_diffrn_measured_fraction_theta_max 0.8086
_diffrn_reflns_theta_full 24.9737
_diffrn_measured_fraction_theta_full 0.9893
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0425424000
_diffrn_orient_matrix_UB_12       0.0551540000
_diffrn_orient_matrix_UB_13       0.0059655000
_diffrn_orient_matrix_UB_21       0.0059825000
_diffrn_orient_matrix_UB_22      -0.0062041000
_diffrn_orient_matrix_UB_23       0.0402326000
_diffrn_orient_matrix_UB_31       0.0553879000
_diffrn_orient_matrix_UB_32      -0.0418437000
_diffrn_orient_matrix_UB_33       0.0020755000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -85.00 -41.00   1.00    3.42    --  -13.18-178.00 -90.00   44
  2  ω    -48.00  -5.00   1.00    3.42    --  -13.18 -37.00 120.00   43
  3  ω      0.00  82.00   1.00    3.42    --   14.27  57.00 -90.00   82
;
_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		98.93
_reflns_odcompleteness_theta		24.97
_reflns_odcompleteness_iscentric		1
_chemical_oxdiff_formula 'C36 H32 Br2 Cu2 F6 N6'
_chemical_oxdiff_usercomment EMR7-949-C1
