Synthesis and catalytic activity of iron complexes with bidentate NHC ligands.
Wu, Jianguo; Dai, Wei; Farnaby, Joy H.; Hazari, Nilay; Le Roy, Jennifer J.; Mereacre, Valeriu; Murugesu, Muralee; Powell, Annie K.; Takase, Michael K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7404–7413; doi:10.1039/c3dt32551b

data_7021172
_publ_section_title
;
 Synthesis and catalytic activity of iron complexes with bidentate NHC
 ligands.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7404
_journal_page_last               7413
_journal_paper_doi               10.1039/c3dt32551b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C29 H33 Cl2 Fe N5 O0.5'
_chemical_formula_weight         586.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.132(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9406(3)
_cell_length_b                   9.3355(2)
_cell_length_c                   22.9686(16)
_cell_measurement_reflns_used    12905
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      65.1
_cell_measurement_theta_min      3.9
_cell_volume                     2774.2(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47039
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    6.362
_exptl_absorpt_correction_T_max  0.8321
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     1595
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+14.0037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                3791
_reflns_number_total             4496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32551b.txt
_cod_data_source_block
'_Compound_{BnN(CH2CH2-N-methylbenzimidazole-2-ylidene)2}FeCl2'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C29 H33 Cl2 Fe N5 O0.50'
_cod_database_code               7021172