Reversible Reductive Dimerization of Diiron μ-Vinyl Complex via C‒C Coupling: Characterization and Reactivity of the Intermediate Radical Species
Boni, Adriano; Funaioli, Tiziana; Marchetti, Fabio; Pampaloni, Guido; Pinzino, Calogero; Zacchini, Stefano; Organometallics 30 (2011) 4115–; doi:10.1021/om200421a

data_4064913
_publ_section_title
;
 Reversible Reductive Dimerization of Diiron \m-Vinyl Complex via C--C
 Coupling: Characterization and Reactivity of the Intermediate Radical
 Species
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4115
_journal_paper_doi               10.1021/om200421a
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C27 H22 Fe2 O3 S'
_chemical_formula_weight         538.21
_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                 112.461(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.936(15)
_cell_length_b                   8.902(5)
_cell_length_c                   14.751(9)
_cell_measurement_temperature    296(2)
_cell_volume                     2298(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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  0.1101
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20029
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.8629
_exptl_absorpt_correction_T_min  0.7793
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            bright-red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.305
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.852
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.1195
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2948
_refine_ls_wR_factor_ref         0.3114
_reflns_number_gt                2804
_reflns_number_total             4034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200421a_si_002.cif
_cod_data_source_block           p21c
_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               4064913