Spin transitions in bis(amidinato)-N-heterocyclic carbene iron(ii) and iron(iii) complexes.
Drake, Jessica L.; Kaplan, Hilan Z.; Wilding, Matthew J. T.; Li, Bo; Byers, Jeffery A.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16703–16707; doi:10.1039/c5dt02440d

data_7036404
_publ_section_title
;
 Spin transitions in bis(amidinato)-N-heterocyclic carbene iron(ii) and
 iron(iii) complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16703
_journal_page_last               16707
_journal_paper_doi               10.1039/c5dt02440d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C32 H46 Cl2 Fe N4, B F4'
_chemical_formula_sum            'C32 H46 B Cl2 F4 Fe N4'
_chemical_formula_weight         700.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-03-05 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.784(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7737(6)
_cell_length_b                   13.2189(5)
_cell_length_c                   18.9231(6)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.39
_cell_volume                     4228.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11374
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.9117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Solvent molecules THF and dichloromethane can be located in the elctron density map
but they are disordered and could not be refine well.
Coordinates are:
O1T 1 0.352257 0.087352 0.158853 41.00000 0.05085
C2T 1 0.269779 0.123564 0.120598 41.00000 0.08673
AFIX 23
H2T1 2 0.232359 0.070915 0.120786 41.00000 -1.20000
H2T2 2 0.254936 0.145273 0.065909 41.00000 -1.20000
AFIX 0
C3T 1 0.272238 0.211959 0.171980 41.00000 0.08966
AFIX 23
H3T1 2 0.265810 0.275771 0.142428 41.00000 -1.20000
H3T2 2 0.227912 0.206607 0.186838 41.00000 -1.20000
AFIX 0
C4T 1 0.343032 0.213924 0.238858 41.00000 0.08299
AFIX 23
H4T1 2 0.336634 0.180167 0.282447 41.00000 -1.20000
H4T2 2 0.359176 0.284872 0.254354 41.00000 -1.20000
AFIX 0
C5T 1 0.402207 0.163393 0.224278 41.00000 0.05429
AFIX 23
H5T1 2 0.440382 0.127936 0.271745 41.00000 -1.20000
H5T2 2 0.431166 0.211075 0.205817 41.00000 -1.20000
O1S 1 0.330886 0.061235 0.163749 -41.00000 0.03223
C2S 1 0.274889 0.124438 0.099032 -41.00000 0.04566
AFIX 23
H2S1 2 0.219513 0.118824 0.091701 -41.00000 -1.20000
H2S2 2 0.278141 0.113980 0.048712 -41.00000 -1.20000
AFIX 0
C3S 1 0.316210 0.219790 0.141874 -41.00000 0.19784
AFIX 23
H3S1 2 0.342978 0.249616 0.111818 -41.00000 -1.20000
H3S2 2 0.274450 0.268063 0.138281 -41.00000 -1.20000
AFIX 0
C4S 1 0.373585 0.216642 0.223134 -41.00000 0.09773
AFIX 23
H4S1 2 0.355223 0.255423 0.256852 -41.00000 -1.20000
H4S2 2 0.425419 0.243441 0.229933 -41.00000 -1.20000
AFIX 0
C5S 1 0.378097 0.107653 0.240637 -41.00000 0.03819
AFIX 23
H5S1 2 0.433506 0.083495 0.263089 -41.00000 -1.20000
H5S2 2 0.355408 0.092393 0.277885 -41.00000 -1.20000
C1S 1 0.028948 0.908157 0.157634 11.00000 0.09700
CL3 5 0.080821 0.904658 0.099890 31.00000 0.05965
CL4 5 -0.016942 0.794546 0.149579 31.00000 0.19499
CL3X 5 0.079620 0.799551 0.121687 -31.00000 0.10872
CL4X 5 -0.033247 0.892183 0.094021 -31.00000 0.47399
;
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         11374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                6995
_reflns_number_total             11374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02440d2.cif
_cod_data_source_block           C32H46BCl2F4FeN4_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036399--7036407.cif.
;
_cod_original_cell_volume        4228.6(2)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7036404