Carbonyl(η^5^-cyclopentadienyl)(trimethylsilyl isocyanide)(triphenylphosphine)iron(II) trifluoromethanesulfonate dichloromethane hemisolvate
Hiroshi Nakazawa; Masumi Itazaki; Mari Owaribe; Acta Crystallographica Section E 61 (2005) m1172–m1173; doi:10.1107/S1600536805015308

data_2205987
_publ_section_title
;
 Carbonyl(\h^5^-cyclopentadienyl)(trimethylsilyl
 isocyanide)(triphenylphosphine)iron(II) trifluoromethanesulfonate
 dichloromethane hemisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1172
_journal_page_last               m1173
_journal_paper_doi               10.1107/S1600536805015308
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Fe (C5 H5) (C4 H9 N Si) (C18 H15 P) (C O)] (C F3 S O3), 0.5C H2 Cl2'
_chemical_formula_moiety
'C28 H29 Fe1 N1 O1 P1 Si1 +, C1 F3 S1 O3 -, 0.5C1 H2 Cl2'
_chemical_formula_sum            'C29.5 H30 Cl F3 Fe N O4 P S Si'
_chemical_formula_weight         701.98
_chemical_name_systematic
;
Carbonyl(\h^5^-cyclopentadienyl)(trimethylsilyl
isocyanide)(triphenylphosphine)iron(II) trifluoromethanesulfonate
dichloromethane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.995(4)
_cell_angle_beta                 100.673(4)
_cell_angle_gamma                96.272(4)
_cell_formula_units_Z            2
_cell_length_a                   9.429(2)
_cell_length_b                   13.055(3)
_cell_length_c                   13.510(3)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1611.2(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9689
_diffrn_measured_fraction_theta_max 0.9689
_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  0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15438
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             722.00
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7155
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0697P)^2^+2.9827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                5918
_reflns_number_total             7155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6075.cif
_cod_data_source_block           II
_cod_original_cell_volume        1611.0(6)
_cod_original_formula_sum        'C29.50 H30 Cl F3 Fe N O4 P S Si '
_cod_database_code               2205987
_cod_database_fobs_code          2205987