# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1955883'
loop_
_audit_author_name
_audit_author_address
RenJie
;zhengzhou university
China
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-11-29 downloaded from the CCDC.
;
_audit_creation_date             2019-04-18
_audit_creation_method           'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_cell_length_a                   4.5650(2)
_cell_length_b                   26.1633(12)
_cell_length_c                   9.9057(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1183.09(9)
_cell_measurement_reflns_used    1484
_cell_measurement_theta_min      3.3980
_cell_measurement_theta_max      72.3020
_cell_oxdiff_length_a            4.5653(3)
_cell_oxdiff_length_b            26.1400(16)
_cell_oxdiff_length_c            9.9139(8)
_cell_oxdiff_angle_alpha         90.002(6)
_cell_oxdiff_angle_beta          90.007(6)
_cell_oxdiff_angle_gamma         89.989(5)
_cell_oxdiff_volume              1183.09(14)
_cell_oxdiff_measurement_reflns_used 1484
_exptl_absorpt_correction_T_min  0.73773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.622
_oxdiff_exptl_absorpt_empirical_full_max 1.493
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_reflns_number            3096
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.3779
_diffrn_reflns_theta_max         73.0094
_diffrn_measured_fraction_theta_max 0.9670
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9893
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0079254000
_diffrn_orient_matrix_UB_12      -0.0588085000
_diffrn_orient_matrix_UB_13      0.0092847000
_diffrn_orient_matrix_UB_21      0.0523369000
_diffrn_orient_matrix_UB_22      0.0032724000
_diffrn_orient_matrix_UB_23      0.1532726000
_diffrn_orient_matrix_UB_31      -0.3332719000
_diffrn_orient_matrix_UB_32      0.0019238000
_diffrn_orient_matrix_UB_33      0.0238311000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  11.00   0.50    0.50    --    0.00  57.00  30.00   76
  2  ω     23.00  54.00   0.50    0.50    --    0.00  38.00 -90.00   62
  3  ω     18.00  89.00   0.50    0.50    --    0.00  57.00  30.00  142
  4  ω     60.00 130.00   0.50    4.00    --   97.00 -82.00-180.00  140
  5  ω      9.00  34.00   0.50    4.00    --   97.00 -82.00-180.00   50
  6  ω     13.00 124.00   0.50    4.00    --   97.00 -30.00 -30.00  222
  7  ω     25.00 123.00   0.50    4.00    --   97.00 -45.00-120.00  196
;
_diffrn_measurement_method       'ω scans'
_space_group_IT_number           57
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c m'
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_usercomment     ' '
