Synthesis and Properties of Ferrocenyl Allenylidene Complexes: X-ray Structure of [Ru(C═C═CHFc)(PPh3)2(η5-C5H5)][PF6]·CH2Cl2
Byrne, Lindsay T.; Koutsantonis, George A.; Sanford, Vanessa; Selegue, John P.; Schauer, Phil A.; Iyer, Ramnath S.; Organometallics 29 (2010) 1199–; doi:10.1021/om9010214

data_4067574
_publ_section_title
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 Synthesis and Properties of Ferrocenyl Allenylidene Complexes: X-ray
 Structure of
 [Ru(C&#x2550;C&#x2550;CHFc)(PPh3)2(\h5-C5H5)][PF6]&#x00B7;CH2Cl2
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_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1199
_journal_paper_doi               10.1021/om9010214
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source
;
Synthesized by George Koutsantonis in the lab of J. P. Selegue.
;
_chemical_formula_moiety
;
(C54 H45 Fe P2 Ru 1+), (F6 P 1-), (C H2 Cl2)
;
_chemical_formula_sum            'C55 H47 Cl2 F6 Fe P3 Ru'
_chemical_formula_weight         1142.714
_chemical_name_systematic
;
\h^5^-(cyclopentadienyl)(ferrocenylallenylidene)bis-
(triphenylphosphine)ruthenium(II) hexafluorophosphate
;
_chemical_temperature_decomposition 423.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             02-10-31
_audit_creation_method           manual
_audit_update_record
;
;
_cell_angle_alpha                107.40(3)
_cell_angle_beta                 108.26(2)
_cell_angle_gamma                95.83(2)
_cell_formula_units_Z            2
_cell_length_a                   14.606(3)
_cell_length_b                   15.260(5)
_cell_length_c                   12.654(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      20.
_cell_measurement_theta_min      3.
_cell_volume                     2495.8(14)
_computing_cell_refinement       'CAD4-VAX (ENRAF-Nonius, 1988)'
_computing_data_collection       'CAD4-VAX (ENRAF-Nonius, 1988)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(1)
_diffrn_measurement_device       'ENRAF-Nonius CAD4-VAX diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6819
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        5.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.85
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_description
;
irregular
;
_exptl_crystal_F_000             1160
_exptl_crystal_preparation
;
?
;
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.90
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         5527
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          5527
_reflns_number_total             6819
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            om9010214_si_002.cif
_cod_data_source_block           rufc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '150_C (decomp)'. The value '150_C (decomp)' was changed to
'423.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.02P)^2^] 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^)+(0.02P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2495.7(14)
_cod_database_code               4067574