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_4068921
_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            'C23.5 H37 Cl Fe N O P3'
_chemical_formula_weight         533.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 99.450(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9303(10)
_cell_length_b                   33.154(3)
_cell_length_c                   9.7044(9)
_cell_measurement_temperature    273(2)
_cell_volume                     2834.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22090
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.811
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          5.830
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+1.3741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                5033
_reflns_number_total             5994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801162u_si_003.cif
_cod_data_source_block           071109c
_cod_original_cell_volume        2834.3(5)
_cod_original_formula_sum        'C23.50 H37 Cl Fe N O P3'
_cod_database_code               4068921