Hexacarbonyl[μ~2~-η^3^-<i>N</i>-(3-thienylmethylidene)-4-(trimethylsilyl)aniline]diiron
Imhof, Wolfgang; Berger, Daniel; Acta Crystallographica Section E 60 (2004) m384–m386; doi:10.1107/S1600536804004325

data_2203494
_publ_section_title
Hexacarbonyl[\m~2~-\h^3^-<i>N</i>-(3-thienylmethylidene)-4-(trimethylsilyl)aniline]diiron
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m384
_journal_page_last               m386
_journal_paper_doi               10.1107/S1600536804004325
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Fe2 (C14 H17 N S Si) (C O)6]'
_chemical_formula_moiety         'C20 H17 Fe2 N O6 S Si'
_chemical_formula_sum            'C20 H17 Fe2 N O6 S Si'
_chemical_formula_weight         539.20
_chemical_name_systematic
;
Hexacarbonyl[\m~2~-\h^3^-N-(3-thienylmethylidene)-4-
(trimethylsilyl)aniline]diiron
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.223(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4591(11)
_cell_length_b                   14.1058(7)
_cell_length_c                   13.2386(6)
_cell_measurement_reflns_used    5103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      3.41
_cell_volume                     4692.8(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6680
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.283
_refine_ls_extinction_coef       0.0046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.7589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                5103
_reflns_number_total             6680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6079.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203494
_cod_database_fobs_code          2203494