# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1471349'
_audit_update_record             
;
2016-03-30 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_block_code                LaueG
_audit_creation_method           'LaueG software'

#===============================================================================
# CRYSTAL

_symmetry_cell_setting           orthorhombic
_space_group.centring_type       P

#  Change the following if you don't use the neutron cell dimensions
_cell_length_a                   15.25400
_cell_length_b                   13.43600
_cell_length_c                   16.46500
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3374.547
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

_cell_measurement_radiation      neutron
_cell_special_details            
'Cell obtained by the Laue method is inaccurate. Treat as indicative only.'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
FE1 1.0000 0.143222 0.272472 0.245399 Uiso 0.021683 Fe
C1 1.0000 -0.088747 0.093219 0.278177 Uiso 0.041020 0.
C2 1.0000 -0.028718 0.180681 0.286396 Uiso 0.028400 0.
C3 1.0000 -0.053986 0.260502 0.337079 Uiso 0.034690 0.
C4 1.0000 -0.001678 0.343967 0.350274 Uiso 0.030210 0.
C5 1.0000 -0.033173 0.424494 0.406435 Uiso 0.049580 0.
C6 1.0000 0.309521 0.134573 0.422555 Uiso 0.061637 0.
C7 1.0000 0.277600 0.213817 0.365477 Uiso 0.034043 0.
C8 1.0000 0.329786 0.296059 0.349887 Uiso 0.038947 0.
C9 1.0000 0.307572 0.373325 0.296294 Uiso 0.027487 0.
C10 1.0000 0.366072 0.462751 0.290277 Uiso 0.043770 0.
C11 1.0000 0.244215 0.086679 0.053367 Uiso 0.046603 0.
C12 1.0000 0.193476 0.169633 0.092328 Uiso 0.031427 0.
C13 1.0000 0.140159 0.230001 0.043567 Uiso 0.038767 0.
C14 1.0000 0.097220 0.314787 0.072767 Uiso 0.032210 0.
C15 1.0000 0.050273 0.381219 0.013374 Uiso 0.050800 0.
O1 1.0000 0.042589 0.177005 0.247913 Uiso 0.030680 0.
O2 1.0000 0.073645 0.358604 0.320229 Uiso 0.032263 0.
O3 1.0000 0.201308 0.198967 0.334764 Uiso 0.032307 0.
O4 1.0000 0.239308 0.373103 0.252044 Uiso 0.029700 0.
O5 1.0000 0.205424 0.182221 0.167726 Uiso 0.029817 0.
O6 1.0000 0.095309 0.341908 0.146730 Uiso 0.032637 0.
D1 1.0000 -0.074313 0.039586 0.324702 Uiso 0.089190 0.
D2 1.0000 -0.077721 0.055821 0.221291 Uiso 0.081907 0.
D3 1.0000 -0.156236 0.113536 0.284244 Uiso 0.064163 0.
D4 1.0000 -0.117885 0.258890 0.365031 Uiso 0.065267 0.
D5 1.0000 0.005476 0.424228 0.460332 Uiso 0.111543 0.
D6 1.0000 -0.024775 0.496980 0.379490 Uiso 0.080543 0.
D7 1.0000 -0.100490 0.415445 0.422612 Uiso 0.085497 0.
D8 1.0000 0.375011 0.143392 0.440412 Uiso 0.115810 0.
D9 1.0000 0.308352 0.064406 0.393038 Uiso 0.099240 0.
D10 1.0000 0.267454 0.130262 0.473142 Uiso 0.130360 0.
D11 1.0000 0.392716 0.301839 0.380395 Uiso 0.079457 0.
D12 1.0000 0.348575 0.515001 0.336346 Uiso 0.104290 0.
D13 1.0000 0.433822 0.442205 0.298412 Uiso 0.082013 0.
D14 1.0000 0.358992 0.498548 0.236317 Uiso 0.096527 0.
D15 1.0000 0.245409 0.022766 0.092227 Uiso 0.088457 0.
D16 1.0000 0.311172 0.108924 0.047445 Uiso 0.103973 0.
D17 1.0000 0.218883 0.065280 -0.003288 Uiso 0.108403 0.
D18 1.0000 0.136328 0.214661 -0.020662 Uiso 0.077377 0.
D19 1.0000 -0.013352 0.392169 0.029373 Uiso 0.170340 0.
D20 1.0000 0.057287 0.358841 -0.045116 Uiso 0.154400 0.
D21 1.0000 0.077143 0.450708 0.015691 Uiso 0.127243 0.


#===============================================================================
# INSTRUMENT

_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type              'OPAL reactor, ANSTO, Lucas Heights, Australia'
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_method       Laue
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)'

#===============================================================================
# EXPERIMENT

_diffrn_measurement_details      '19 images, exposure time   0 minutes'
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_radiation_wavelength     0.85
_diffrn_reflns_theta_full        71.0
_diffrn_reflns_theta_max         68.5
_diffrn_reflns_resolution_max    2.11
_diffrn_measured_fraction_theta_full 0.461
_diffrn_measured_fraction_theta_max 0.461
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_unetI/netI     0.097
_diffrn_reflns_number            21304
_reflns_number_total             672
_reflns_number_gt                1746
_reflns_threshold_expression     >2sigma(I)
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.0
_exptl_absorpt_correction_type   none

#===============================================================================
# LAUEG SPECIFIC

_reflns_special_details          
;
LAUEG SPECIFIC INFORMATION:
  HKL generation: wav = 0.850 to 1.700, d-space > 0.48
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: on
  Absorption correction: off
  Friedel pairs are merged
  Merge statistics using final weights:
    R = 4.5 ( 4.5)%  wR2 = 7.2 ( 6.4)%  GOOF = 1.1  (  2890 reflns > 4 sig)
    R =12.7 (13.3)%  wR2 =13.4 (12.6)%  GOOF = 1.1  (all 11611 reflns)
  Max. harmonic correction = 8.9 esds,     8 hkls corrected by > 1 esd
  Summary of refineable correction factors:
    File scale factor    min= -8.0%  max=  1.3%  ave= -2.7%  st.dev.=  3.1%
    Wavelength spectra   min= -6.8%  max=  6.9%  ave=  0.8%  st.dev.=  4.2%
    Efficiency (fade)    min=-14.7%  max=  1.8%  ave= -2.4%  st.dev.=  4.5%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%;

#===============================================================================
# SOFTWARE

_computing_data_collection  'MAATEL/ANSTO control program'
_computing_cell_refinement  'LaueG (Piltz, 2011)'
_computing_data_reduction
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'

#===============================================================================
# REFERENCES

_publ_section_references

#LaueG:
#R. Piltz, Acta Cryst. (2011), A67, C155.

#argonne_boxes:
#C. Wilkinson, H. W. Khamis, R. F. D. Stansfield and G. J. McIntyre (1988),
#J. Appl. Cryst., 21, 471.

;
_chemical_name_systematic        tris(acetylacetonate)iron(III)
_exptl_crystal_colour            red
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1471350'
_audit_update_record             
;
2016-03-30 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_block_code                LaueG
_audit_creation_method           'LaueG software'

#===============================================================================
# CRYSTAL

_symmetry_cell_setting           orthorhombic
_space_group.centring_type       P

#  Change the following if you don't use the neutron cell dimensions
_cell_length_a                   15.25400
_cell_length_b                   13.43600
_cell_length_c                   16.46500
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3374.547
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

_cell_measurement_radiation      neutron
_cell_special_details            
'Cell obtained by the Laue method is inaccurate. Treat as indicative only.'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
FE1 1.0000 0.142770 0.276548 0.244940 Uiso 0.002780 Fe
C1 1.0000 -0.089945 0.092930 0.277941 Uiso 0.008937 0.
C2 1.0000 -0.030548 0.182341 0.285617 Uiso 0.005160 0.
C3 1.0000 -0.056290 0.262503 0.336755 Uiso 0.007927 0.
C4 1.0000 -0.004425 0.347719 0.349996 Uiso 0.005923 0.
C5 1.0000 -0.036991 0.429093 0.406495 Uiso 0.010077 0.
C6 1.0000 0.309669 0.132919 0.421671 Uiso 0.011710 0.
C7 1.0000 0.277858 0.214691 0.365574 Uiso 0.005653 0.
C8 1.0000 0.332089 0.296675 0.350290 Uiso 0.006240 0.
C9 1.0000 0.309447 0.376120 0.296847 Uiso 0.005313 0.
C10 1.0000 0.369266 0.465586 0.291810 Uiso 0.008210 0.
C11 1.0000 0.248676 0.084692 0.054731 Uiso 0.010247 0.
C12 1.0000 0.196126 0.168731 0.092468 Uiso 0.006120 0.
C13 1.0000 0.142184 0.227898 0.041844 Uiso 0.007567 0.
C14 1.0000 0.099358 0.315145 0.069615 Uiso 0.005290 0.
C15 1.0000 0.053118 0.381296 0.008397 Uiso 0.009607 0.
O1 1.0000 0.041735 0.179955 0.245617 Uiso 0.005840 0.
O2 1.0000 0.071677 0.363060 0.318885 Uiso 0.006963 0.
O3 1.0000 0.200259 0.201811 0.336101 Uiso 0.007287 0.
O4 1.0000 0.239750 0.378187 0.253184 Uiso 0.005960 0.
O5 1.0000 0.207467 0.183381 0.168563 Uiso 0.006403 0.
O6 1.0000 0.097788 0.345149 0.143979 Uiso 0.005663 0.
D1 1.0000 -0.075232 0.040500 0.326616 Uiso 0.033430 0.
D2 1.0000 -0.077435 0.053507 0.220597 Uiso 0.028717 0.
D3 1.0000 -0.159508 0.112957 0.283169 Uiso 0.026923 0.
D4 1.0000 -0.120890 0.258383 0.365291 Uiso 0.023587 0.
D5 1.0000 0.000966 0.425385 0.462954 Uiso 0.034050 0.
D6 1.0000 -0.025146 0.502391 0.379532 Uiso 0.033630 0.
D7 1.0000 -0.106256 0.421434 0.420616 Uiso 0.030017 0.
D8 1.0000 0.377540 0.145494 0.441444 Uiso 0.035673 0.
D9 1.0000 0.306579 0.060534 0.390207 Uiso 0.032240 0.
D10 1.0000 0.266501 0.129154 0.474592 Uiso 0.035980 0.
D11 1.0000 0.396162 0.300524 0.380078 Uiso 0.025903 0.
D12 1.0000 0.350801 0.519879 0.338218 Uiso 0.037537 0.
D13 1.0000 0.437829 0.444376 0.302524 Uiso 0.031657 0.
D14 1.0000 0.362378 0.503100 0.233350 Uiso 0.036330 0.
D15 1.0000 0.250118 0.020520 0.096518 Uiso 0.031050 0.
D16 1.0000 0.316499 0.109672 0.047204 Uiso 0.038263 0.
D17 1.0000 0.223558 0.063435 -0.004164 Uiso 0.033693 0.
D18 1.0000 0.138663 0.210616 -0.022635 Uiso 0.022343 0.
D19 1.0000 -0.014977 0.387601 0.023361 Uiso 0.050853 0.
D20 1.0000 0.060742 0.354830 -0.054009 Uiso 0.042730 0.
D21 1.0000 0.080498 0.455805 0.011981 Uiso 0.043257 0.



#===============================================================================
# INSTRUMENT

_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type              'OPAL reactor, ANSTO, Lucas Heights, Australia'
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_method       Laue
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)'

#===============================================================================
# EXPERIMENT

_diffrn_measurement_details      '19 images, exposure time   0 minutes'
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_radiation_wavelength     0.85
_diffrn_reflns_theta_full        71.0
_diffrn_reflns_theta_max         68.5
_diffrn_reflns_resolution_max    2.11
_diffrn_measured_fraction_theta_full 0.461
_diffrn_measured_fraction_theta_max 0.461
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_unetI/netI     0.097
_diffrn_reflns_number            21304
_reflns_number_total             672
_reflns_number_gt                1746
_reflns_threshold_expression     >2sigma(I)
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.0
_exptl_absorpt_correction_type   none

#===============================================================================
# LAUEG SPECIFIC

_reflns_special_details          
;
LAUEG SPECIFIC INFORMATION:
  HKL generation: wav = 0.850 to 1.700, d-space > 0.48
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: on
  Absorption correction: off
  Friedel pairs are merged
  Merge statistics using final weights:
    R = 6.4 ( 5.0)%  wR2 = 8.0 ( 6.8)%  GOOF = 1.2  ( 11521 reflns > 4 sig)
    R = 6.6 ( 5.2)%  wR2 = 9.0 ( 7.6)%  GOOF = 1.2  (all 14557 reflns)
  Max. harmonic correction = 7.0 esds,    92 hkls corrected by > 1 esd
  Summary of refineable correction factors:
    File scale factor    min= -9.9%  max=  1.2%  ave= -3.1%  st.dev.=  3.3%
    Wavelength spectra   min= -9.5%  max= 10.9%  ave=  0.7%  st.dev.=  6.5%
    Efficiency (fade)    min=-13.4%  max=  1.4%  ave= -2.2%  st.dev.=  3.8%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
;

#===============================================================================
# SOFTWARE

_computing_data_collection       'MAATEL/ANSTO control program'
_computing_cell_refinement       'LaueG (Piltz, 2011)'
_computing_data_reduction        
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1471351'
_audit_update_record             
;
2016-03-30 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_block_code                LaueG
_audit_creation_method           'LaueG software'

#===============================================================================
# CRYSTAL

_symmetry_cell_setting           orthorhombic
_space_group.centring_type       P

#  Change the following if you don't use the neutron cell dimensions
_cell_length_a                   15.25400
_cell_length_b                   13.43600
_cell_length_c                   16.46500
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3374.547
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

_cell_measurement_radiation      neutron
_cell_special_details            
'Cell obtained by the Laue method is inaccurate. Treat as indicative only.'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
FE1 1.0000 0.142857 0.275557 0.245210 Uiso 0.007673 Fe
C1 1.0000 -0.090054 0.092714 0.277931 Uiso 0.015497 0.
C2 1.0000 -0.030475 0.182097 0.285784 Uiso 0.010327 0.
C3 1.0000 -0.056159 0.262284 0.336484 Uiso 0.012620 0.
C4 1.0000 -0.004055 0.346638 0.350294 Uiso 0.011457 0.
C5 1.0000 -0.036518 0.428286 0.406033 Uiso 0.018247 0.
C6 1.0000 0.309857 0.133515 0.422303 Uiso 0.023503 0.
C7 1.0000 0.278200 0.214650 0.365473 Uiso 0.012233 0.
C8 1.0000 0.331769 0.296858 0.350153 Uiso 0.013780 0.
C9 1.0000 0.308904 0.375462 0.296894 Uiso 0.010137 0.
C10 1.0000 0.368390 0.465350 0.291290 Uiso 0.015567 0.
C11 1.0000 0.248222 0.085239 0.054399 Uiso 0.018760 0.
C12 1.0000 0.195815 0.168772 0.092589 Uiso 0.012900 0.
C13 1.0000 0.141475 0.228212 0.042582 Uiso 0.015023 0.
C14 1.0000 0.098396 0.314898 0.070505 Uiso 0.011987 0.
C15 1.0000 0.051843 0.381145 0.009445 Uiso 0.020007 0.
O1 1.0000 0.041859 0.179384 0.246122 Uiso 0.011113 0.
O2 1.0000 0.072107 0.361950 0.319353 Uiso 0.012813 0.
O3 1.0000 0.200920 0.201116 0.336006 Uiso 0.011717 0.
O4 1.0000 0.239570 0.377497 0.253202 Uiso 0.010830 0.
O5 1.0000 0.207319 0.183278 0.168883 Uiso 0.011703 0.
O6 1.0000 0.096935 0.344177 0.144809 Uiso 0.011857 0.
D1 1.0000 -0.075193 0.039764 0.325920 Uiso 0.041697 0.
D2 1.0000 -0.077712 0.054150 0.220809 Uiso 0.038977 0.
D3 1.0000 -0.159017 0.113049 0.282845 Uiso 0.032067 0.
D4 1.0000 -0.120245 0.258539 0.364580 Uiso 0.032593 0.
D5 1.0000 0.001513 0.425193 0.461570 Uiso 0.047693 0.
D6 1.0000 -0.025328 0.501059 0.378309 Uiso 0.040947 0.
D7 1.0000 -0.105577 0.420517 0.420346 Uiso 0.040220 0.
D8 1.0000 0.376874 0.145657 0.442840 Uiso 0.048930 0.
D9 1.0000 0.307449 0.061926 0.391615 Uiso 0.047240 0.
D10 1.0000 0.266292 0.130141 0.476008 Uiso 0.050643 0.
D11 1.0000 0.395538 0.300159 0.379936 Uiso 0.035870 0.
D12 1.0000 0.349732 0.519649 0.337753 Uiso 0.051210 0.
D13 1.0000 0.436654 0.443988 0.301050 Uiso 0.040113 0.
D14 1.0000 0.361092 0.502602 0.234094 Uiso 0.048353 0.
D15 1.0000 0.249950 0.021272 0.094945 Uiso 0.041217 0.
D16 1.0000 0.315931 0.110487 0.047035 Uiso 0.049773 0.
D17 1.0000 0.222308 0.064644 -0.004486 Uiso 0.047150 0.
D18 1.0000 0.137722 0.210868 -0.023009 Uiso 0.036367 0.
D19 1.0000 -0.014061 0.389298 0.025780 Uiso 0.085990 0.
D20 1.0000 0.059352 0.355884 -0.051690 Uiso 0.073783 0.
D21 1.0000 0.080515 0.454517 0.012500 Uiso 0.065350 0.


#===============================================================================
# INSTRUMENT

_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type              'OPAL reactor, ANSTO, Lucas Heights, Australia'
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_method       Laue
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)'

#===============================================================================
# EXPERIMENT

_diffrn_measurement_details      '19 images, exposure time   0 minutes'
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_radiation_wavelength     0.85
_diffrn_reflns_theta_full        71.0
_diffrn_reflns_theta_max         68.5
_diffrn_reflns_resolution_max    2.11
_diffrn_measured_fraction_theta_full 0.461
_diffrn_measured_fraction_theta_max 0.461
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_unetI/netI     0.097
_diffrn_reflns_number            21304
_reflns_number_total             672
_reflns_number_gt                1746
_reflns_threshold_expression     >2sigma(I)
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.0
_exptl_absorpt_correction_type   none

#===============================================================================
# LAUEG SPECIFIC

_reflns_special_details          
;
LAUEG SPECIFIC INFORMATION:
  HKL generation: wav = 0.850 to 1.700, d-space > 0.48
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: on
  Absorption correction: off
  Friedel pairs are merged
  Merge statistics using final weights:
    R = 4.7 ( 4.7)%  wR2 = 7.0 ( 6.3)%  GOOF = 1.1  (  3762 reflns > 4 sig)
    R = 9.8 (10.8)%  wR2 =11.1 (10.6)%  GOOF = 1.0  (all 10764 reflns)
    R = 6.4 ( 5.0)%  wR2 = 8.0 ( 6.8)%  GOOF = 1.2  ( 11521 reflns > 4 sig)
    R = 6.6 ( 5.2)%  wR2 = 9.0 ( 7.6)%  GOOF = 1.2  (all 14557 reflns)
  Max. harmonic correction = 7.2 esds,    49 hkls corrected by > 1 esd
  Summary of refineable correction factors:
    File scale factor    min= -8.2%  max=  0.8%  ave= -3.0%  st.dev.=  3.1%
    Wavelength spectra   min= -9.8%  max=  9.4%  ave= -0.5%  st.dev.=  5.8%
    Efficiency (fade)    min=-13.4%  max=  1.5%  ave= -2.1%  st.dev.=  3.9%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
;

#===============================================================================
# SOFTWARE

_computing_data_collection       'MAATEL/ANSTO control program'
_computing_cell_refinement       'LaueG (Piltz, 2011)'
_computing_data_reduction        
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1471352'
_audit_update_record             
;
2016-03-30 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_block_code                LaueG
_audit_creation_method           'LaueG software'

#===============================================================================
# CRYSTAL

_symmetry_cell_setting           orthorhombic
_space_group.centring_type       P

#  Change the following if you don't use the neutron cell dimensions
_cell_length_a                   15.25400
_cell_length_b                   13.43600
_cell_length_c                   16.46500
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3374.547
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

_cell_measurement_radiation      neutron
_cell_special_details            
'Cell obtained by the Laue method is inaccurate. Treat as indicative only.'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
FE1 1.0000 0.143034 0.274308 0.245510 Uiso 0.013260 Fe
C1 1.0000 -0.089550 0.092925 0.278084 Uiso 0.027943 0.
C2 1.0000 -0.029618 0.181614 0.286077 Uiso 0.019030 0.
C3 1.0000 -0.055038 0.261774 0.336503 Uiso 0.022787 0.
C4 1.0000 -0.003340 0.345646 0.350585 Uiso 0.020413 0.
C5 1.0000 -0.035360 0.426951 0.405636 Uiso 0.032317 0.
C6 1.0000 0.309704 0.134380 0.422134 Uiso 0.041423 0.
C7 1.0000 0.278038 0.214291 0.365658 Uiso 0.023117 0.
C8 1.0000 0.331331 0.296356 0.350265 Uiso 0.025323 0.
C9 1.0000 0.308118 0.374703 0.296246 Uiso 0.019547 0.
C10 1.0000 0.367262 0.463985 0.290989 Uiso 0.027627 0.
C11 1.0000 0.246637 0.085743 0.054324 Uiso 0.032813 0.
C12 1.0000 0.194617 0.169225 0.092792 Uiso 0.020810 0.
C13 1.0000 0.140984 0.228588 0.043470 Uiso 0.026620 0.
C14 1.0000 0.097144 0.314510 0.071571 Uiso 0.020903 0.
C15 1.0000 0.050690 0.381013 0.011105 Uiso 0.034983 0.
O1 1.0000 0.042222 0.177903 0.247258 Uiso 0.020303 0.
O2 1.0000 0.072928 0.359731 0.319843 Uiso 0.021157 0.
O3 1.0000 0.201580 0.199971 0.335736 Uiso 0.021143 0.
O4 1.0000 0.239244 0.375187 0.252536 Uiso 0.019463 0.
O5 1.0000 0.206611 0.182874 0.168285 Uiso 0.020247 0.
O6 1.0000 0.096250 0.342786 0.145709 Uiso 0.020563 0.
D1 1.0000 -0.074989 0.040183 0.325858 Uiso 0.061257 0.
D2 1.0000 -0.078227 0.054669 0.220685 Uiso 0.057913 0.
D3 1.0000 -0.158169 0.113925 0.284289 Uiso 0.046480 0.
D4 1.0000 -0.119715 0.258991 0.364666 Uiso 0.046987 0.
D5 1.0000 0.002964 0.424249 0.462038 Uiso 0.078587 0.
D6 1.0000 -0.025499 0.497998 0.379298 Uiso 0.060260 0.
D7 1.0000 -0.104155 0.419271 0.421072 Uiso 0.058667 0.
D8 1.0000 0.376072 0.146377 0.441712 Uiso 0.082487 0.
D9 1.0000 0.308345 0.062856 0.392196 Uiso 0.069950 0.
D10 1.0000 0.266919 0.128154 0.474578 Uiso 0.085597 0.
D11 1.0000 0.394898 0.300731 0.379992 Uiso 0.057717 0.
D12 1.0000 0.349441 0.516851 0.336897 Uiso 0.073557 0.
D13 1.0000 0.435056 0.442995 0.300219 Uiso 0.058157 0.
D14 1.0000 0.360350 0.500817 0.234470 Uiso 0.070183 0.
D15 1.0000 0.247790 0.021535 0.093091 Uiso 0.057737 0.
D16 1.0000 0.313200 0.110183 0.047047 Uiso 0.076400 0.
D17 1.0000 0.222020 0.063951 -0.004758 Uiso 0.078050 0.
D18 1.0000 0.136555 0.212673 -0.021750 Uiso 0.053663 0.
D19 1.0000 -0.013358 0.390925 0.028197 Uiso 0.131153 0.
D20 1.0000 0.056084 0.357705 -0.047585 Uiso 0.123160 0.
D21 1.0000 0.078447 0.451720 0.013464 Uiso 0.098957 0.


#===============================================================================
# INSTRUMENT

_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type              'OPAL reactor, ANSTO, Lucas Heights, Australia'
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_method       Laue
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)'

#===============================================================================
# EXPERIMENT

_diffrn_measurement_details      '19 images, exposure time   0 minutes'
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_radiation_wavelength     0.85
_diffrn_reflns_theta_full        71.0
_diffrn_reflns_theta_max         68.5
_diffrn_reflns_resolution_max    2.11
_diffrn_measured_fraction_theta_full 0.461
_diffrn_measured_fraction_theta_max 0.461
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_unetI/netI     0.097
_diffrn_reflns_number            21304
_reflns_number_total             672
_reflns_number_gt                1746
_reflns_threshold_expression     >2sigma(I)
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.0
_exptl_absorpt_correction_type   none

#===============================================================================
# LAUEG SPECIFIC

_reflns_special_details          
;
LAUEG SPECIFIC INFORMATION:
  HKL generation: wav = 0.850 to 1.700, d-space > 0.48
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: on
  Absorption correction: off
  Friedel pairs are merged
  Merge statistics using final weights:
    R = 4.8 ( 4.5)%  wR2 = 7.3 ( 6.3)%  GOOF = 1.2  (  3406 reflns > 4 sig)
    R =11.2 (11.7)%  wR2 =12.3 (11.3)%  GOOF = 1.1  (all 11340 reflns)
  Max. harmonic correction = 8.1 esds,    29 hkls corrected by > 1 esd
  Summary of refineable correction factors:
    File scale factor    min= -8.5%  max=  3.4%  ave= -2.4%  st.dev.=  3.7%
    Wavelength spectra   min= -8.0%  max=  8.5%  ave=  0.1%  st.dev.=  5.2%
    Efficiency (fade)    min=-14.2%  max=  1.7%  ave= -2.3%  st.dev.=  4.2%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
;

#===============================================================================
# SOFTWARE

_computing_data_collection       'MAATEL/ANSTO control program'
_computing_cell_refinement       'LaueG (Piltz, 2011)'
_computing_data_reduction        
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'
