Magnetic Circular Dichroism and Density Functional Theory Studies of Iron(II)-Pincer Complexes: Insight into Electronic Structure and Bonding Effects of Pincer N-Heterocyclic Carbene Moieties
Baker, Tessa M.; Mako, Teresa L.; Vasilopoulos, Aristidis; Li, Bo; Byers, Jeffery A.; Neidig, Michael L.; Organometallics 35 (2016) 3692–; doi:10.1021/acs.organomet.6b00651

data_4089027
_publ_section_title
;
 Magnetic Circular Dichroism and Density Functional Theory Studies of
 Iron(II)-Pincer Complexes: Insight into Electronic Structure and Bonding
 Effects of Pincer N-Heterocyclic Carbene Moieties
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              3692
_journal_paper_doi               10.1021/acs.organomet.6b00651
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         '(C32H46Br2FeN4), 0.75(C4H8O), 2.25(CH2Cl2)'
_chemical_formula_sum            'C37.25 H56.5 Br2 Cl4.5 Fe N4 O0.75'
_chemical_formula_weight         947.56
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.866(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1054(7)
_cell_length_b                   13.2094(5)
_cell_length_c                   18.9300(7)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.71
_cell_measurement_theta_min      4.52
_cell_volume                     4395.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54369
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.864
_diffrn_reflns_theta_max         66.864
_diffrn_reflns_theta_min         2.514
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\uS'
_exptl_absorpt_coefficient_mu    7.643
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. (2013). SADABS. Bruker AXS Inc. Madison, WI USA.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1946
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.028
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+7.4785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7497
_reflns_number_total             7796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00651_si_002.cif
_cod_data_source_block           C32H46Br2FeN4
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C37.25 H56.50 Br2 Cl4.50 Fe N4 O0.75'
_cod_database_code               4089027
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.150
_shelx_estimated_absorpt_t_max   0.515
_shelx_res_checksum              48472
_shelx_hkl_checksum              90297