data_xcalibur
_audit_creation_date           2018-02-16
_audit_creation_method         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection     'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement     'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction      'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_cell_length_a                  10.4716(2) 
_cell_length_b                  10.43962(19) 
_cell_length_c                  17.7021(3) 
_cell_angle_alpha               90.0 
_cell_angle_beta                100.250(2) 
_cell_angle_gamma               90.0 
_cell_volume                    1904.30(6) 
_cell_formula_units_Z                      2.00
_cell_measurement_temperature   173.00(14) 
_cell_measurement_reflns_used   3224
_cell_measurement_theta_min     4.5620
_cell_measurement_theta_max     73.5730
_cell_oxdiff_length_a                  10.4705(6) 
_cell_oxdiff_length_b                  10.4386(5) 
_cell_oxdiff_length_c                  17.7048(11) 
_cell_oxdiff_angle_alpha               89.977(5) 
_cell_oxdiff_angle_beta                100.233(5) 
_cell_oxdiff_angle_gamma               90.031(4) 
_cell_oxdiff_volume                    1904.30(18) 
_cell_oxdiff_measurement_reflns_used   3224
_exptl_crystal_size_max                             0.206
_exptl_crystal_size_mid                             0.101
_exptl_crystal_size_min                             0.027
_exptl_crystal_density_diffrn                       1.820
_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
   0    0   -1 0.0201
   0    0    1 0.0071
   0   -1    1 0.0429
   0    1   -1 0.0409
  -1    0    1 0.0857
   1    0   -1 0.0937
   0   -1   -1 0.0512
   0    1    1 0.0382
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  0.0000 -1.0000 -0.0026  0.0882 -0.0055
 0.0000 -0.0000  1.0000  0.0026 -0.0882  0.0055
 0.0000 -1.0000  1.0000 -0.1408 -0.0904  0.0400
-0.0000  1.0000 -1.0000  0.1408  0.0904 -0.0400
-1.0000 -0.0000  1.0000  0.0360 -0.0519  0.1466
 1.0000  0.0000 -1.0000 -0.0360  0.0519 -0.1466
 0.0000 -1.0000 -1.0000 -0.1461  0.0861  0.0291
-0.0000  1.0000  1.0000  0.1461 -0.0861 -0.0291
_exptl_absorpt_coefficient_mu                      14.663
_exptl_absorpt_correction_T_min                     0.260
_exptl_absorpt_correction_T_max                     0.692
_exptl_absorpt_correction_type            analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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           0.948
_oxdiff_exptl_absorpt_empirical_full_max           1.079
_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 Ultra (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 'Xcalibur, Atlas, Ultra'
_diffrn_detector 'CCD plate'
_diffrn_detector_type Atlas
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number 6197
_diffrn_reflns_av_R_equivalents 0.0268
_diffrn_reflns_av_sigmaI/netI 0.0454
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_theta_min 4.2905
_diffrn_reflns_theta_max 73.6702
_diffrn_measured_fraction_theta_max 0.9536
_diffrn_reflns_theta_full 66.4915
_diffrn_measured_fraction_theta_full 0.9810
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0333842000
_diffrn_orient_matrix_UB_12       0.1434621000
_diffrn_orient_matrix_UB_13       0.0026148000
_diffrn_orient_matrix_UB_21      -0.0363501000
_diffrn_orient_matrix_UB_22       0.0021574000
_diffrn_orient_matrix_UB_23      -0.0882126000
_diffrn_orient_matrix_UB_31      -0.1411314000
_diffrn_orient_matrix_UB_32      -0.0345650000
_diffrn_orient_matrix_UB_33       0.0054615000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     15.00 113.00   1.00    2.50    --   41.86  57.00-120.00   98
  2  ω     95.00 161.00   1.00    4.63    --  106.38  45.00 -30.00   66
  3  ω     76.00 175.00   1.00    4.63    --  106.38  77.00  60.00   99
  4  ω     81.00 169.00   1.00    4.63    --  106.38  45.00  30.00   88
  5  ω     42.00 129.00   1.00    4.63    --  106.38 -77.00 -60.00   87
  6  ω    -97.00  -6.00   1.00    2.50    --  -41.86 125.00   0.00   91
;
_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		98.10
_reflns_odcompleteness_theta		66.49
_reflns_odcompleteness_iscentric		1
_chemical_oxdiff_formula 'C36 H32 Cu2 F6 I2 N6'
_chemical_oxdiff_usercomment EMR7-987-C2
