Ferrocene-Containing (η6-Hexamethylbenzene)ruthenium(II) Methoxycarbenes: Synthesis, Structure, and Electrochemistry
Štěpnička, Petr; Gyepes, Róbert; Lavastre, Olivier; Dixneuf, Pierre H.; Organometallics 16 (1997) 5089–; doi:10.1021/om970478k

data_4078340
_publ_section_title
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 Ferrocene-Containing (\h6-Hexamethylbenzene)ruthenium(II)
 Methoxycarbenes:&#x00A0; Synthesis, Structure, and Electrochemistry
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_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5089
_journal_paper_doi               10.1021/om970478k
_journal_volume                  16
_journal_year                    1997
_chemical_formula_structural
'[(C6(CH3)6Ru(C(OCH3)CH2((C5H4)Fe(C5H5)))((.eta.5-C5H4P(C6H5)2)Fe(.eta.5-C5H4CO2H))(Cl)]PF6 * CH2Cl2'
_chemical_formula_sum            'C49 H53 Cl3 F6 Fe2 O3 P2 Ru'
_chemical_formula_weight         1184.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                104.11(1)
_cell_angle_beta                 99.663(8)
_cell_angle_gamma                93.773(9)
_cell_formula_units_Z            2
_cell_length_a                   12.072(1)
_cell_length_b                   14.470(2)
_cell_length_c                   14.999(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      12.0
_cell_volume                     2489.3(5)
_computing_cell_refinement       'PC CAD4 (Enraf-Nonius)'
_computing_data_collection       'PC CAD4 (Enraf-Nonius)'
_computing_data_reduction        'JANA-96 (Petricek, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4-MACHIII
_diffrn_measurement_method       'theta-2theta, plate'
_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  0.2169
_diffrn_reflns_av_sigmaI/netI    0.1496
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6941
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_obs          0.0693
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+8.6931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2080
_refine_ls_wR_factor_obs         0.1630
_reflns_number_observed          3725
_reflns_number_total             6910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om5089.cif
_cod_data_source_block           ruka
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+8.6931P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+8.6931P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078340