Iron(ii) β-ketiminate complexes as mediators of controlled radical polymerisation.
Lake, Benjamin R. M.; Shaver, Michael P.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15840–15849; doi:10.1039/c6dt01208f

data_7039220
_publ_section_title
;
 Iron(ii) \b-ketiminate complexes as mediators of controlled radical
 polymerisation.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15840
_journal_page_last               15849
_journal_paper_doi               10.1039/c6dt01208f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C58 H52 Fe2 N4 O4, C4.38 H5'
_chemical_formula_sum            'C62.38 H57 Fe2 N4 O4'
_chemical_formula_weight         1038.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2680(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7953(2)
_cell_length_b                   14.0417(3)
_cell_length_c                   30.0899(6)
_cell_measurement_reflns_used    34028
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.1130
_cell_measurement_theta_min      3.3020
_cell_volume                     5404.86(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -83.00   22.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -77.0000  150.0000 210
 
  2 omega  -20.00   30.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -99.0000  150.0000 100
 
  3 omega  -20.00   30.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -99.0000  -90.0000 100
 
  4 omega  -62.00   33.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -38.0000   30.0000 190
 
  5 omega  -63.00   42.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -77.0000 -180.0000 210
 
  6 omega  -12.00   83.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029   38.0000  -60.0000 190
 
  7 omega  -16.00   81.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029   57.0000  120.0000 194
 
  8 omega  -48.00   32.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -38.0000 -150.0000 160
 
  9 omega    6.00   43.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -99.0000   30.0000 74
 
 10 omega  -65.00   12.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -19.0000  150.0000 154
 
 11 omega   12.00   37.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -57.0000 -180.0000 50
 
 12 omega  -38.00  -11.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -77.0000  120.0000 54
 
 13 omega  -18.00   73.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029   19.0000 -150.0000 182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0179344000
_diffrn_orient_matrix_UB_12      0.0014278000
_diffrn_orient_matrix_UB_13      -0.0224674000
_diffrn_orient_matrix_UB_21      0.0003577000
_diffrn_orient_matrix_UB_22      0.0504890000
_diffrn_orient_matrix_UB_23      0.0006630000
_diffrn_orient_matrix_UB_31      0.0524739000
_diffrn_orient_matrix_UB_32      0.0001727000
_diffrn_orient_matrix_UB_33      -0.0071197000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            140618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.937
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             2173
_exptl_crystal_size_max          0.3462
_exptl_crystal_size_mid          0.2548
_exptl_crystal_size_min          0.0594
_platon_squeeze_details
;
TITL
REM Old TITL BRML116 in P21/c #14
REM SHELXT solution in P2(1)/c
REM R1 0.141, Rweak 0.021, Alpha 0.068, Orientation as input
REM Formula found by SHELXT: C63 N2 O6 Fe2
REM brml116_a.res in P2(1)/c
REM 668 parameters refined using 0 restraints
REM Highest difference peak 1.372, deepest hole -0.734, 1-sigma level 0.107
REM The information below was added by Olex2.
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.37, deepest hole -0.73
REM Mean Shift 0.004, Max Shift 0.155.
REM 677 parameters refined using 0 restraints
REM Highest difference peak 0.880, deepest hole -0.886, 1-sigma level 0.084
REM Highest difference peak 0.88, deepest hole -0.89
REM Mean Shift 0.005, Max Shift 0.093.
REM 661 parameters refined using 0 restraints
REM Highest difference peak 0.841, deepest hole -0.841, 1-sigma level 0.092
REM 692 parameters refined using 8 restraints
REM Highest difference peak 1.354, deepest hole -0.812, 1-sigma level 0.095
CELL 0.71073 12.79526 14.041671 30.089895 90 91.268 90
ZERR 4 0.000206 0.000278 0.00063 0 0.0017 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Fe N O
UNIT 249.5 228 8 16 16
 
L.S. 5
PLAN  0
TEMP -100
GRID
BOND $H
MORE -1
CONF
fmap 2
acta 52
MERG 2
WGHT 0.0482 12.2964
FVAR 3.00858
REM <olex2.extras>
REM <HklSrc "%.\\brml116-sr.hkl">
REM </olex2.extras>
 
Fe1   3     0.90340  0.56600  0.62426  11.00000  0.01708  0.03099  0.02511 =
 0.00459  0.00552 -0.00056
Fe2   3     0.70247  0.48357  0.67786  11.00000  0.01332  0.01744  0.02131 =
 0.00141  0.00268  0.00030
O1    5     1.00945  0.46417  0.61740  11.00000  0.02771  0.04957  0.03888 =
 -0.00342  0.00757  0.01232
O2    5     0.75701  0.51099  0.61356  11.00000  0.01769  0.02904  0.02031 =
 -0.00066  0.00273  0.00054
O3    5     0.86015  0.51431  0.68746  11.00000  0.01642  0.02817  0.02351 =
 0.00428 -0.00108 -0.00155
O4    5     0.62343  0.58458  0.70771  11.00000  0.01879  0.01823  0.02579 =
 -0.00048  0.00554  0.00143
N1    4     0.98429  0.64106  0.57617  11.00000  0.01995  0.06052  0.03379 =
 0.01539  0.00240 -0.00760
N2    4     0.88929  0.70913  0.64712  11.00000  0.02858  0.02960  0.03933 =
 0.00933 -0.00204 -0.00431
N3    4     0.72518  0.36273  0.71685  11.00000  0.01651  0.01878  0.03295 =
 0.00367  0.00207 -0.00062
N4    4     0.56714  0.40075  0.65866  11.00000  0.01992  0.02039  0.02710 =
 -0.00135  0.00417  0.00101
C1    1     1.11361  0.34819  0.58326  11.00000  0.03809  0.10037  0.06887 =
 -0.03592 -0.00376  0.03026
AFIX 137
H1a   2     1.15809  0.34146  0.61001  11.00000 -1.50000
H1b   2     1.15617  0.34060  0.55681  11.00000 -1.50000
H1c   2     1.05898  0.29927  0.58327  11.00000 -1.50000
AFIX 0
C2    1     1.06330  0.44631  0.58277  11.00000  0.01679  0.07631  0.04051 =
 -0.02350 -0.00235  0.00404
C3    1     1.07762  0.50744  0.54807  11.00000  0.02087  0.10672  0.02923 =
 -0.02636  0.00498 -0.00783
AFIX 43
H3    2     1.11288  0.48328  0.52301  11.00000 -1.20000
AFIX 0
C4    1     1.04439  0.60396  0.54619  11.00000  0.01930  0.09557  0.02488 =
 0.00489 -0.00220 -0.02101
C5    1     1.08533  0.66395  0.50873  11.00000  0.04349  0.13124  0.03246 =
 0.00983  0.00631 -0.04063
AFIX 137
H5a   2     1.02801  0.70152  0.49556  11.00000 -1.50000
H5b   2     1.11469  0.62240  0.48601  11.00000 -1.50000
H5c   2     1.13984  0.70686  0.52032  11.00000 -1.50000
AFIX 0
C6    1     0.97001  0.74327  0.57658  11.00000  0.03801  0.06660  0.05207 =
 0.03297  0.00297 -0.01425
AFIX 23
H6a   2     0.92360  0.76197  0.55131  11.00000 -1.20000
H6b   2     1.03842  0.77479  0.57272  11.00000 -1.20000
AFIX 0
C7    1     0.92315  0.77670  0.61937  11.00000  0.03106  0.04227  0.05176 =
 0.02087 -0.01012 -0.01098
C8    1     0.91470  0.87334  0.63056  11.00000  0.05013  0.03343  0.08284 =
 0.02569 -0.02729 -0.01511
AFIX 43
H8    2     0.93855  0.92110  0.61085  11.00000 -1.20000
AFIX 0
C9    1     0.87205  0.89788  0.66986  11.00000  0.07038  0.02610  0.07989 =
 0.00092 -0.03843  0.00093
AFIX 43
H9    2     0.86717  0.96316  0.67784  11.00000 -1.20000
AFIX 0
C10   1     0.83589  0.82925  0.69820  11.00000  0.05368  0.03556  0.05716 =
 -0.00637 -0.01725  0.00718
AFIX 43
H10   2     0.80561  0.84589  0.72568  11.00000 -1.20000
AFIX 0
C11   1     0.84513  0.73501  0.68533  11.00000  0.03934  0.03123  0.03974 =
 0.00205 -0.00221  0.00094
AFIX 43
H11   2     0.81920  0.68677  0.70429  11.00000 -1.20000
AFIX 0
C12   1     0.82255  0.30754  0.61286  11.00000  0.04577  0.03081  0.04579 =
 -0.00861  0.01312  0.00744
AFIX 43
H12   2     0.87130  0.35847  0.61178  11.00000 -1.20000
AFIX 0
C13   1     0.84465  0.22853  0.63852  11.00000  0.06979  0.04133  0.07365 =
 -0.00408  0.01390  0.02308
AFIX 43
H13   2     0.90896  0.22439  0.65479  11.00000 -1.20000
AFIX 0
C14   1     0.77121  0.15376  0.64050  11.00000  0.10371  0.02234  0.10852 =
 0.00627  0.03432  0.01769
AFIX 43
H14   2     0.78503  0.09981  0.65875  11.00000 -1.20000
AFIX 0
C15   1     0.68014  0.15929  0.61607  11.00000  0.06655  0.03836  0.14539 =
 -0.01729  0.03559 -0.00455
AFIX 43
H15   2     0.63127  0.10842  0.61698  11.00000 -1.20000
AFIX 0
C16   1     0.65904  0.23622  0.59070  11.00000  0.04974  0.03668  0.10260 =
 -0.02992  0.02365  0.00352
AFIX 43
H16   2     0.59530  0.23843  0.57393  11.00000 -1.20000
AFIX 0
C17   1     0.72844  0.31299  0.58835  11.00000  0.03213  0.03799  0.05537 =
 -0.02448  0.02002 -0.00314
C18   1     0.70056  0.39561  0.55980  11.00000  0.02116  0.05158  0.03841 =
 -0.01849  0.00505  0.00449
C19   1     0.65610  0.37854  0.51666  11.00000  0.03458  0.08064  0.06024 =
 -0.04470  0.00171  0.01314
AFIX 43
H19   2     0.64632  0.31475  0.50692  11.00000 -1.20000
AFIX 0
C20   1     0.62714  0.45168  0.48891  11.00000  0.03611  0.13010  0.03695 =
 -0.02561 -0.01366  0.03013
AFIX 43
H20   2     0.59905  0.43827  0.46010  11.00000 -1.20000
AFIX 0
C21   1     0.63857  0.54362  0.50258  11.00000  0.04010  0.10313  0.02701 =
 -0.00908 -0.00101  0.03097
AFIX 43
H21   2     0.61734  0.59370  0.48317  11.00000 -1.20000
AFIX 0
C22   1     0.68096  0.56605  0.54465  11.00000  0.02243  0.07489  0.02111 =
 0.00585  0.00573  0.01189
C23   1     0.71389  0.49078  0.57347  11.00000  0.01592  0.04732  0.02330 =
 -0.00530  0.00497  0.00459
C24   1     0.68606  0.66746  0.55746  11.00000  0.02197  0.05233  0.03889 =
 0.02035  0.00580  0.01354
C25   1     0.71762  0.73843  0.52778  11.00000  0.04275  0.08430  0.05671 =
 0.03499  0.01897  0.01394
AFIX 43
H25   2     0.74118  0.72067  0.49923  11.00000 -1.20000
AFIX 0
C26   1     0.71503  0.83503  0.53946  11.00000  0.06201  0.05253  0.09475 =
 0.04950  0.00915  0.00587
AFIX 43
H26   2     0.73681  0.88167  0.51875  11.00000 -1.20000
AFIX 0
C27   1     0.68209  0.86255  0.57963  11.00000  0.04241  0.04924  0.08807 =
 0.02340  0.00329  0.00185
AFIX 43
H27   2     0.68103  0.92814  0.58735  11.00000 -1.20000
AFIX 0
C28   1     0.65017  0.79529  0.60924  11.00000  0.02579  0.03385  0.06960 =
 0.01390 -0.00228  0.00328
AFIX 43
H28   2     0.62625  0.81451  0.63753  11.00000 -1.20000
AFIX 0
C29   1     0.65232  0.69907  0.59841  11.00000  0.02188  0.03293  0.04272 =
 0.01282  0.00094  0.00183
AFIX 43
H29   2     0.63007  0.65371  0.61963  11.00000 -1.20000
AFIX 0
C30   1     1.02825  0.52416  0.72210  11.00000  0.02129  0.04757  0.03624 =
 0.01055 -0.00589 -0.00958
AFIX 137
H30a  2     1.06448  0.52392  0.69374  11.00000 -1.50000
H30b  2     1.07059  0.49023  0.74454  11.00000 -1.50000
H30c  2     1.01753  0.59002  0.73176  11.00000 -1.50000
AFIX 0
C31   1     0.92417  0.47553  0.71635  11.00000  0.01715  0.03277  0.02236 =
 0.00026  0.00134 -0.00139
C32   1     0.90243  0.39564  0.74071  11.00000  0.01778  0.03398  0.02845 =
 0.00558 -0.00386  0.00288
AFIX 43
H32   2     0.95685  0.37416  0.76023  11.00000 -1.20000
AFIX 0
C33   1     0.80805  0.34028  0.74052  11.00000  0.02317  0.02064  0.03235 =
 0.00526  0.00207  0.00218
C34   1     0.81051  0.25276  0.76980  11.00000  0.02802  0.03029  0.05099 =
 0.01687 -0.00216  0.00142
AFIX 137
H34a  2     0.75091  0.25414  0.78969  11.00000 -1.50000
H34b  2     0.87573  0.25187  0.78749  11.00000 -1.50000
H34c  2     0.80648  0.19554  0.75119  11.00000 -1.50000
AFIX 0
C35   1     0.63356  0.30077  0.71962  11.00000  0.02335  0.02504  0.04302 =
 0.01058 -0.00008 -0.00224
AFIX 23
H35a  2     0.60228  0.30805  0.74923  11.00000 -1.20000
H35b  2     0.65565  0.23359  0.71642  11.00000 -1.20000
AFIX 0
C36   1     0.55231  0.32399  0.68402  11.00000  0.01949  0.02260  0.03872 =
 0.00006  0.00260  0.00062
C37   1     0.46481  0.26598  0.67865  11.00000  0.02728  0.02539  0.05675 =
 0.00733 -0.00362 -0.00534
AFIX 43
H37   2     0.45595  0.21180  0.69710  11.00000 -1.20000
AFIX 0
C38   1     0.39110  0.28827  0.64614  11.00000  0.02493  0.03414  0.06033 =
 0.00303 -0.00330 -0.01094
AFIX 43
H38   2     0.33078  0.24960  0.64187  11.00000 -1.20000
AFIX 0
C39   1     0.40626  0.36801  0.61974  11.00000  0.02388  0.03435  0.03796 =
 -0.00254 -0.00429 -0.00038
AFIX 43
H39   2     0.35671  0.38497  0.59713  11.00000 -1.20000
AFIX 0
C40   1     0.49523  0.42207  0.62718  11.00000  0.02187  0.02600  0.02746 =
 -0.00201  0.00214  0.00160
AFIX 43
H40   2     0.50583  0.47668  0.60919  11.00000 -1.20000
AFIX 0
C41   1     0.75405  0.61908  0.78848  11.00000  0.02592  0.03333  0.02776 =
 -0.00010  0.00397  0.00498
AFIX 43
H41   2     0.72634  0.66532  0.76841  11.00000 -1.20000
AFIX 0
C42   1     0.85206  0.63358  0.80870  11.00000  0.03117  0.04427  0.03779 =
 -0.00551  0.00292 -0.00278
AFIX 43
H42   2     0.89014  0.68997  0.80255  11.00000 -1.20000
AFIX 0
C43   1     0.89407  0.56661  0.83756  11.00000  0.03358  0.06517  0.03844 =
 -0.00367 -0.00628  0.00213
AFIX 43
H43   2     0.96050  0.57685  0.85146  11.00000 -1.20000
AFIX 0
C44   1     0.83836  0.48453  0.84597  11.00000  0.04267  0.05854  0.03842 =
 0.01165 -0.00731  0.01462
AFIX 43
H44   2     0.86738  0.43773  0.86541  11.00000 -1.20000
AFIX 0
C45   1     0.74043  0.46960  0.82635  11.00000  0.03337  0.04180  0.03390 =
 0.00758  0.00320  0.00728
AFIX 43
H45   2     0.70306  0.41287  0.83259  11.00000 -1.20000
AFIX 0
C46   1     0.69649  0.53720  0.79755  11.00000  0.02668  0.03264  0.02545 =
 0.00102  0.00535  0.00796
C47   1     0.58687  0.52650  0.78065  11.00000  0.02404  0.02122  0.03301 =
 0.00126  0.00805  0.00373
C48   1     0.51346  0.48907  0.80977  11.00000  0.03302  0.02918  0.03787 =
 0.01057  0.01140  0.00596
AFIX 43
H48   2     0.53627  0.46636  0.83810  11.00000 -1.20000
AFIX 0
C49   1     0.40797  0.48454  0.79804  11.00000  0.02798  0.03355  0.05460 =
 0.01308  0.01683 -0.00079
AFIX 43
H49   2     0.35952  0.45572  0.81737  11.00000 -1.20000
AFIX 0
C50   1     0.37470  0.52238  0.75801  11.00000  0.02004  0.02930  0.04969 =
 0.00227  0.00829  0.00040
AFIX 43
H50   2     0.30202  0.52273  0.75085  11.00000 -1.20000
AFIX 0
C51   1     0.44456  0.56055  0.72735  11.00000  0.01992  0.02019  0.03609 =
 -0.00287  0.00646  0.00156
C52   1     0.55401  0.55800  0.73747  11.00000  0.01896  0.01552  0.03018 =
 -0.00158  0.00607  0.00077
C53   1     0.40064  0.60545  0.68615  11.00000  0.01787  0.02665  0.03240 =
 -0.00834  0.00169  0.00488
C54   1     0.44283  0.68851  0.66892  11.00000  0.01943  0.03215  0.02858 =
 -0.00631  0.00195  0.00320
AFIX 43
H54   2     0.50499  0.71421  0.68194  11.00000 -1.20000
AFIX 0
C55   1     0.39509  0.73465  0.63274  11.00000  0.03251  0.03897  0.03123 =
 0.00102  0.00304  0.00993
AFIX 43
H55   2     0.42501  0.79129  0.62134  11.00000 -1.20000
AFIX 0
C56   1     0.30452  0.69840  0.61341  11.00000  0.03472  0.06100  0.02973 =
 -0.00812 -0.00828  0.01696
AFIX 43
H56   2     0.27163  0.73037  0.58905  11.00000 -1.20000
AFIX 0
C57   1     0.26230  0.61557  0.62973  11.00000  0.02758  0.05671  0.04394 =
 -0.02355 -0.00902  0.00861
AFIX 43
H57   2     0.20041  0.59019  0.61634  11.00000 -1.20000
AFIX 0
C58   1     0.30914  0.56907  0.66541  11.00000  0.02313  0.03492  0.04793 =
 -0.01502  0.00263  0.00096
AFIX 43
H58   2     0.27928  0.51178  0.67612  11.00000 -1.20000
AFIX 0
HKLF 4
 
END
;
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         13322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+12.2964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11966
_reflns_number_total             13322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01208f2.cif
_cod_data_source_block           Complex3c
_cod_depositor_comments
'Adding full bibliography for 7039213--7039221.cif.'
_cod_original_cell_volume        5404.83(18)
_cod_database_code               7039220
_chemical_oxdiff_formula         'C29 H26 Fe N2 O2'
_chemical_oxdiff_usercomment     '@ 120 K BRML116'
_reflns_odcompleteness_completeness 99.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C50(H50),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'