# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_af2-1full
_database_code_depnum_ccdc_archive 'CCDC 1577816'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H12 Cl4 Fe N6'
_chemical_formula_sum            'C8 H12 Cl4 Fe N6'
_chemical_formula_weight         389.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H12 Cl4 Fe N6'
_chemical_oxdiff_usercomment     'small black crystals'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1768(5)
_cell_length_b                   7.3352(5)
_cell_length_c                   7.8852(6)
_cell_angle_alpha                115.541(7)
_cell_angle_beta                 110.288(7)
_cell_angle_gamma                96.890(6)
_cell_volume                     333.02(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1466
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.4990
_cell_measurement_theta_min      3.7530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             196
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -10 3 0.1555
0 -10 7 0.0073
4 9 -8 0.0545
9 -1 -7 0.0082
7 0 4 0.1348
8 -1 3 0.0950
7 -3 4 0.0602
7 -3 4 0.1253

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol/Acetonitrile '
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.137
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
4.3636 -9.7979 3.1478 -0.2934 -0.4791 -0.8273
0.1249 -9.9211 7.4188 -0.4650 -0.7593 -0.4553
3.9374 8.6799 -8.2749 0.6839 0.7210 0.1114
9.2658 -0.5344 -7.4106 0.4080 0.4301 -0.8054
6.6674 0.1910 3.6394 0.8279 -0.5071 -0.2398
7.5001 -0.7437 3.0801 0.7920 -0.4851 -0.3708
7.3192 -3.0243 4.2253 0.6356 -0.6028 -0.4824
7.1280 -2.8069 4.4286 0.6481 -0.6147 -0.4496

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2590
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.192
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  28.00   0.50   11.58    --   16.16  57.00 -60.00   54
  2  ω     -1.00  83.00   0.50   11.58    --   16.16  57.00-150.00  168
  3  ω      9.00  80.00   0.50   11.58    --   16.16  57.00 120.00  142
  4  ω    -27.00  -1.00   0.50   11.58    --  -16.24 -57.00 150.00   52
  5  ω    -81.00 -40.00   0.50   11.58    --  -16.24 -19.00  30.00   82
  6  ω    -65.00   1.00   0.50   11.58    --  -16.24 -63.00 -23.43  132
  7  ω    -65.00 -11.00   0.50   11.58    --  -16.24 -57.00 -90.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0922230000
_diffrn_orient_matrix_UB_12      0.0883305000
_diffrn_orient_matrix_UB_13      0.0538884000
_diffrn_orient_matrix_UB_21      -0.0263236000
_diffrn_orient_matrix_UB_22      0.0077711000
_diffrn_orient_matrix_UB_23      -0.0915079000
_diffrn_orient_matrix_UB_31      -0.0561873000
_diffrn_orient_matrix_UB_32      0.0701321000
_diffrn_orient_matrix_UB_33      0.0333660000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1330
_reflns_number_total             1454
_reflns_odcompleteness_completeness 98.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      0.821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.500000 0.500000 0.01506(18) Uani 1 2 d S T P . .
Cl2 Cl 0.21268(9) 0.64576(9) 0.36881(9) 0.02098(19) Uani 1 1 d . . . . .
Cl3 Cl 0.11848(9) 0.18693(9) 0.41280(9) 0.0214(2) Uani 1 1 d . . . . .
N4 N 0.2726(3) 0.6734(3) 0.8126(3) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.8034(3) 0.6933(4) 1.0606(4) 0.0240(5) Uani 1 1 d . . . . .
N6 N 0.6043(3) 0.8757(4) 1.2022(3) 0.0215(5) Uani 1 1 d . . . . .
C7 C 0.4210(4) 0.9161(4) 1.1791(4) 0.0205(5) Uani 1 1 d . . . . .
H7 H 0.408156 1.012935 1.295253 0.025 Uiso 1 1 calc R . . . .
C8 C 0.4507(4) 0.6375(4) 0.8363(4) 0.0184(5) Uani 1 1 d . . . . .
H8 H 0.462861 0.544302 0.718087 0.022 Uiso 1 1 calc R . . . .
C9 C 0.2574(4) 0.8158(4) 0.9875(4) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.131162 0.843124 0.972827 0.024 Uiso 1 1 calc R . . . .
C10 C 0.6286(4) 0.7360(4) 1.0371(4) 0.0183(5) Uani 1 1 d . . . . .
H5A H 0.802(6) 0.587(6) 0.928(6) 0.041(9) Uiso 1 1 d . . . . .
H6 H 0.716(6) 0.930(6) 1.325(6) 0.044(10) Uiso 1 1 d . . . . .
H5B H 0.921(6) 0.760(5) 1.189(5) 0.036(9) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0129(3) 0.0158(3) 0.0103(3) 0.0043(2) 0.0019(2) 0.00433(19)
Cl2 0.0200(3) 0.0238(3) 0.0151(3) 0.0080(3) 0.0065(2) 0.0054(2)
Cl3 0.0198(3) 0.0189(3) 0.0163(3) 0.0050(2) 0.0032(2) 0.0078(2)
N4 0.0168(10) 0.0161(10) 0.0114(9) 0.0060(8) 0.0036(8) 0.0037(8)
N5 0.0186(11) 0.0231(11) 0.0182(11) 0.0054(9) 0.0028(9) 0.0047(9)
N6 0.0221(11) 0.0232(11) 0.0104(10) 0.0061(8) 0.0024(9) 0.0043(8)
C7 0.0236(13) 0.0197(12) 0.0143(11) 0.0066(9) 0.0078(10) 0.0048(10)
C8 0.0192(12) 0.0168(11) 0.0107(11) 0.0040(9) 0.0027(9) 0.0024(9)
C9 0.0189(12) 0.0218(13) 0.0183(12) 0.0101(10) 0.0075(10) 0.0063(10)
C10 0.0179(12) 0.0179(11) 0.0154(11) 0.0083(9) 0.0043(9) 0.0035(9)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl2 2.4900(6) . ?
Fe1 Cl2 2.4900(6) 2_566 ?
Fe1 Cl3 2.4458(6) 2_566 ?
Fe1 Cl3 2.4458(6) . ?
Fe1 N4 2.208(2) 2_566 ?
Fe1 N4 2.208(2) . ?
N4 C8 1.302(3) . ?
N4 C9 1.377(3) . ?
N5 C10 1.300(3) . ?
N5 H5A 1.00(3) . ?
N5 H5B 0.93(4) . ?
N6 C7 1.351(3) . ?
N6 C10 1.351(3) . ?
N6 H6 0.89(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.344(4) . ?
C8 H8 0.9300 . ?
C8 C10 1.432(3) . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Fe1 Cl2 180.0 2_566 . ?
Cl3 Fe1 Cl2 91.63(2) 2_566 2_566 ?
Cl3 Fe1 Cl2 91.63(2) . . ?
Cl3 Fe1 Cl2 88.37(2) 2_566 . ?
Cl3 Fe1 Cl2 88.37(2) . 2_566 ?
Cl3 Fe1 Cl3 180.0 . 2_566 ?
N4 Fe1 Cl2 88.54(5) . . ?
N4 Fe1 Cl2 91.46(5) 2_566 . ?
N4 Fe1 Cl2 91.46(5) . 2_566 ?
N4 Fe1 Cl2 88.54(5) 2_566 2_566 ?
N4 Fe1 Cl3 90.16(5) . 2_566 ?
N4 Fe1 Cl3 90.16(5) 2_566 . ?
N4 Fe1 Cl3 89.84(5) 2_566 2_566 ?
N4 Fe1 Cl3 89.84(5) . . ?
N4 Fe1 N4 180.00(10) 2_566 . ?
C8 N4 Fe1 120.31(15) . . ?
C8 N4 C9 118.4(2) . . ?
C9 N4 Fe1 121.25(16) . . ?
C10 N5 H5A 114(2) . . ?
C10 N5 H5B 123(2) . . ?
H5A N5 H5B 123(3) . . ?
C7 N6 H6 125(2) . . ?
C10 N6 C7 121.8(2) . . ?
C10 N6 H6 114(2) . . ?
N6 C7 H7 120.2 . . ?
C9 C7 N6 119.7(2) . . ?
C9 C7 H7 120.2 . . ?
N4 C8 H8 118.7 . . ?
N4 C8 C10 122.6(2) . . ?
C10 C8 H8 118.7 . . ?
N4 C9 H9 119.3 . . ?
C7 C9 N4 121.4(2) . . ?
C7 C9 H9 119.3 . . ?
N5 C10 N6 121.6(2) . . ?
N5 C10 C8 122.2(2) . . ?
N6 C10 C8 116.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 C8 C10 -176.23(18) . . . . ?
Fe1 N4 C9 C7 177.72(19) . . . . ?
N4 C8 C10 N5 177.3(2) . . . . ?
N4 C8 C10 N6 -2.3(4) . . . . ?
N6 C7 C9 N4 -0.7(4) . . . . ?
C7 N6 C10 N5 -178.2(2) . . . . ?
C7 N6 C10 C8 1.5(3) . . . . ?
C8 N4 C9 C7 -0.2(4) . . . . ?
C9 N4 C8 C10 1.7(3) . . . . ?
C10 N6 C7 C9 -0.1(4) . . . . ?

_shelx_SHELXL_version_number     2016/6

_iucr_refine_instructions_details 
;
TITL
    af2-1full.res
    created by SHELXL-2016/6 at 14:40:21 on 29-Sep-2017
CELL 0.71073 7.176843 7.335225 7.88522 115.5405 110.288 96.8898
ZERR 1 0.000504 0.000519 0.000551 0.007 0.0066 0.0058
LATT 1
SFAC C H Cl Fe N
UNIT 8 12 4 1 6

L.S. 10
PLAN  20
MORE -1
BOND $H
CONF
fmap 2
acta
SHEL 7 0.77
REM <olex2.extras>
REM <HklSrc "%.\\AF%202-1%20full.hkl">
REM </olex2.extras>

WGHT    0.100000
FVAR       8.75602
FE1   4    0.000000    0.500000    0.500000    10.50000    0.01292    0.01583 =
         0.01030    0.00433    0.00189    0.00433
CL2   3    0.212679    0.645760    0.368809    11.00000    0.01998    0.02376 =
         0.01511    0.00798    0.00651    0.00542
CL3   3    0.118480    0.186932    0.412799    11.00000    0.01985    0.01895 =
         0.01628    0.00502    0.00319    0.00777
N4    5    0.272597    0.673354    0.812611    11.00000    0.01685    0.01606 =
         0.01141    0.00596    0.00356    0.00368
N5    5    0.803384    0.693281    1.060552    11.00000    0.01859    0.02307 =
         0.01824    0.00537    0.00279    0.00467
N6    5    0.604339    0.875749    1.202183    11.00000    0.02215    0.02322 =
         0.01043    0.00610    0.00237    0.00428
C7    1    0.421031    0.916148    1.179125    11.00000    0.02355    0.01971 =
         0.01426    0.00657    0.00776    0.00479
AFIX  43
H7    2    0.408156    1.012935    1.295253    11.00000   -1.20000
AFIX   0
C8    1    0.450711    0.637527    0.836278    11.00000    0.01916    0.01676 =
         0.01073    0.00405    0.00275    0.00237
AFIX  43
H8    2    0.462861    0.544302    0.718087    11.00000   -1.20000
AFIX   0
C9    1    0.257366    0.815774    0.987529    11.00000    0.01891    0.02175 =
         0.01830    0.01007    0.00751    0.00631
AFIX  43
H9    2    0.131162    0.843124    0.972827    11.00000   -1.20000
AFIX   0
C10   1    0.628595    0.736027    1.037129    11.00000    0.01794    0.01789 =
         0.01538    0.00833    0.00431    0.00352
H5A   2    0.802166    0.586525    0.927892    11.00000    0.04051
H6    2    0.716023    0.929834    1.324591    11.00000    0.04447
H5B   2    0.921078    0.760178    1.189443    11.00000    0.03622
HKLF 4




REM
REM R1 =  0.0321 for    1330 Fo > 4sig(Fo)  and  0.0356 for all    1454 data
REM    100 parameters refined using      0 restraints

END  
     
WGHT      0.0452      0.0533 

REM Highest difference peak  0.620,  deepest hole -0.426,  1-sigma level  0.088
Q1    1   1.0000  1.0000  1.5000  10.50000  0.05    0.62
Q2    1   0.1318  0.6914  0.4202  11.00000  0.05    0.59
Q3    1   0.0849  0.4355  0.4379  11.00000  0.05    0.48
Q4    1   0.0245  0.2234  0.4791  11.00000  0.05    0.41
Q5    1   0.0821  0.4473  0.5565  11.00000  0.05    0.38
Q6    1   0.0744  0.6520  0.5392  11.00000  0.05    0.37
Q7    1   0.5442  0.6955  0.9224  11.00000  0.05    0.36
Q8    1   0.2837  0.7437  0.8984  11.00000  0.05    0.35
Q9    1   0.1989  0.2553  0.3855  11.00000  0.05    0.34
Q10   1   0.6277  0.8022  1.1423  11.00000  0.05    0.33
Q11   1   0.0131  0.2311  0.3481  11.00000  0.05    0.32
Q12   1   0.1400  0.4984  0.3233  11.00000  0.05    0.32
Q13   1   0.2095  0.1190  0.3597  11.00000  0.05    0.27
Q14   1   0.4583  0.9944  1.3552  11.00000  0.05    0.26
Q15   1   0.4930  0.8476  1.1823  11.00000  0.05    0.25
Q16   1   0.1811  0.6146  0.6070  11.00000  0.05    0.25
Q17   1   0.6275  0.8149  1.4484  11.00000  0.05    0.25
Q18   1   0.2664  0.5858  0.4315  11.00000  0.05    0.25
Q19   1   0.2229  0.1374  0.4549  11.00000  0.05    0.24
Q20   1   0.3442  0.5767  0.3615  11.00000  0.05    0.23

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0321 for 1330 Fo > 4sig(Fo) and 0.0356 for all 2666 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.62, deepest hole -0.43
  REM Mean Shift 0, Max Shift 0.000.
  
  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0356
  REM R1_gt = 0.0321
  REM wR_ref = 0.1059
  REM GOOF = 0.821
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 2666
  REM Reflections_gt = 1330
  REM Parameters = n/a
  REM Hole = -0.43
  REM Peak = 0.62
  REM Flack = n/a
  
  
;
_olex2_date_sample_data_collection 2017-03-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.265
_oxdiff_exptl_absorpt_empirical_full_min 0.793
_exptl_crystal_preparation       'Magnetic properties'
