Dicarbonyl(η^5^-cyclopentadienyl)(trimethylsilyl isocyanide)iron(II) trifluoromethanesulfonate
Hiroshi Nakazawa; Masumi Itazaki; Mari Owaribe; Acta Crystallographica Section E 61 (2005) m1073–m1074; doi:10.1107/S1600536805013516

data_2206065
_publ_section_title
;
 Dicarbonyl(\h^5^-cyclopentadienyl)(trimethylsilyl isocyanide)iron(II)
 trifluoromethanesulfonate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1073
_journal_page_last               m1074
_journal_paper_doi               10.1107/S1600536805013516
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Fe (C5 H5) (C4 H9 N Si) (C O)2] (C F3 S O3)'
_chemical_formula_moiety         'C11 H14 Fe N O2 Si +, C F3 O3 S1 -'
_chemical_formula_sum            'C12 H14 F3 Fe N O5 S Si'
_chemical_formula_weight         425.23
_chemical_name_systematic
;
Dicarbonyl(\h^5^-cyclopentadienyl)(trimethylsilylisocyanide)iron(II)
trifluoromethanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.803(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.370(5)
_cell_length_b                   13.131(4)
_cell_length_c                   8.011(2)
_cell_measurement_reflns_used    7143
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1826.3(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation 2000)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF94 (Beurskens et al., 1994)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9835
_diffrn_measured_fraction_theta_max 0.9835
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17930
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             864.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.65
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4113
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0484P)^2^+7.0396P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                3344
_reflns_number_total             4113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6080.cif
_cod_data_source_block           I
_cod_original_cell_volume        1826.4(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H14 F3 Fe N O5 S Si '
_cod_database_code               2206065
_cod_database_fobs_code          2206065