Synthesis, Structure, and Reactivity of Organo-Iron(II) Complexes with N-Heterocyclic Carbene Ligation
Xiang, Li; Xiao, Jie; Deng, Liang; Organometallics 30 (2011) 2018–; doi:10.1021/om2000663

data_4064363
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Organo-Iron(II) Complexes with
 N-Heterocyclic Carbene Ligation
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2018
_journal_paper_doi               10.1021/om2000663
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C36 H56 Fe N4'
_chemical_formula_weight         600.70
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.741(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3326(17)
_cell_length_b                   9.4382(9)
_cell_length_c                   21.3732(19)
_cell_measurement_reflns_used    2656
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.788
_cell_measurement_theta_min      4.738
_cell_volume                     3607.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20776
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7835
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                4285
_reflns_number_total             7835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2000663_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4064363