Carbonyl(η^5^-cyclopentadienyl)(3,5-dimethylpyridine-κ<i>N</i>)(triethylsilyl)iron(II)
Masumi Itazaki; Kensuke Ueda; Hiroshi Nakazawa; Acta Crystallographica Section E 63 (2007) m1312–m1313; doi:10.1107/S1600536807015401

data_2213514
_publ_section_title
Carbonyl(\h^5^-cyclopentadienyl)(3,5-dimethylpyridine-\k<i>N</i>)(triethylsilyl)iron(II)
_journal_coeditor_code           RK2004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1312
_journal_page_last               m1313
_journal_paper_doi               10.1107/S1600536807015401
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C5 H5) (C6 H15 Si) (C7 H9 N) (C O)]'
_chemical_formula_moiety         'C19 H29 Fe N O Si'
_chemical_formula_sum            'C19 H29 Fe N O Si'
_chemical_formula_weight         371.37
_chemical_name_systematic
;
Carbonyl(\h^5^-cyclopentadienyl)(3,5-dimethylpyridine-
\kN)(triethylsilyl)iron(II)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.079(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9025(5)
_cell_length_b                   11.8868(8)
_cell_length_c                   20.5798(16)
_cell_measurement_reflns_used    5413
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      4.20
_cell_volume                     1918.4(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14867
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.8151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0851P)^2^+2.4759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                4022
_reflns_number_total             4356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213514
_cod_database_fobs_code          2213514