Reactions of Imidazoles with Electrophilic Metal Alkyl Complexes
Miller, Kevin L.; Carver, Colin T.; Williams, Bryan N.; Diaconescu, Paula L.; Organometallics 29 (2010) 2272–; doi:10.1021/om901106d

data_4067742
_publ_section_title
;
 Reactions of Imidazoles with Electrophilic Metal Alkyl Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2272
_journal_paper_doi               10.1021/om901106d
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C46 H61 Fe Lu N8 Si2, 2(C4 H8 O)'
_chemical_formula_sum            'C54 H77 Fe Lu N8 O2 Si2'
_chemical_formula_weight         1157.24
_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                 117.953(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.518(3)
_cell_length_b                   24.031(5)
_cell_length_c                   16.449(3)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      3.70
_cell_volume                     5418.4(18)
_computing_data_collection
'Bruker APEX11'_computing_cell_refinement        'Bruker APEX11'_computing_data_reduction         'Bruker SAINT'_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'_computing_molecular_graphics     'Bruker SHELXTL'_computing_publication_material   'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.160
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         15220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0351P)^2^+6.1290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                11522
_reflns_number_total             15220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901106d_si_003.cif
_cod_data_source_block           3Lu-mbi
_cod_original_cell_volume        5418.6(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4067742