Phosphine-Tethered Carbene Ligands: Template Synthesis and Reactivity of Cyclic and Acyclic Functionalized Carbenes
Yu, Insun; Wallis, Christopher J.; Patrick, Brian O.; Diaconescu, Paula L.; Mehrkhodavandi, Parisa; Organometallics 29 (2010) 6065–; doi:10.1021/om100841j

data_4067127
_publ_section_title
;
 Phosphine-Tethered Carbene Ligands: Template Synthesis and Reactivity of
 Cyclic and Acyclic Functionalized Carbenes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6065
_journal_paper_doi               10.1021/om100841j
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C26 H30 Cl2 Fe I N2 O P'
_chemical_formula_sum            'C26 H30 Cl2 Fe I N2 O P'
_chemical_formula_weight         671.14
_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                 100.8600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6746(2)
_cell_length_b                   22.2743(8)
_cell_length_c                   14.2245(5)
_cell_measurement_reflns_used    5379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.39
_cell_volume                     2699.24(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22180
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  0.8202
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.296
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.415
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1196P)^2^+25.3364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                4650
_reflns_number_total             6535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100841j_si_001.cif
_cod_data_source_block           pm057_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4067127