Addition of Alkynes to Zwitterionic μ-Vinyliminium Diiron Complexes: New Selenophene (Thiophene) and Vinyl Chalcogenide Functionalized Bridging Ligands
Busetto, Luigi; Marchetti, Fabio; Renili, Filippo; Zacchini, Stefano; Zanotti, Valerio; Organometallics 29 (2010) 1797–; doi:10.1021/om100037t

data_4065622
_publ_section_title
;
 Addition of Alkynes to Zwitterionic \m-Vinyliminium Diiron Complexes: New
 Selenophene (Thiophene) and Vinyl Chalcogenide Functionalized Bridging
 Ligands
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1797
_journal_paper_doi               10.1021/om100037t
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C33 H33 Fe2 N O6 S'
_chemical_formula_weight         683.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.0150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4169(7)
_cell_length_b                   27.247(2)
_cell_length_c                   13.4895(11)
_cell_measurement_reflns_used    7915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.2055
_cell_measurement_theta_min      2.5325
_cell_volume                     3093.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29323
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.8668
_exptl_absorpt_correction_T_min  0.7791
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         10850
_refine_ls_number_restraints     769
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                9584
_reflns_number_total             10850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100037t_si_002.cif
_cod_data_source_block           z121
_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)
_cod_database_code               4065622