C−Cl Bond Activation ofortho-Chlorinated Imine with Iron Complexes in Low Oxidation States
Shi, Yujie; Li, Min; Hu, Qingping; Li, Xiaoyan; Sun, Hongjian; Organometallics 28 (2009) 2206–; doi:10.1021/om801162u

data_4068919
_publ_section_title
;
 C&#x2212;Cl Bond Activation ofortho-Chlorinated Imine with Iron Complexes
 in Low Oxidation States
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2206
_journal_paper_doi               10.1021/om801162u
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C17 H31 Cl Fe N P3'
_chemical_formula_weight         433.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 99.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0280(18)
_cell_length_b                   26.972(5)
_cell_length_c                   9.3880(19)
_cell_measurement_temperature    423(2)
_cell_volume                     2256.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      423(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_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  0.1132
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3543
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.998
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.351
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                2668
_reflns_number_total             2694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801162u_si_001.cif
_cod_data_source_block           sun36cc
_cod_database_code               4068919