Coordination Behavior of the 1,2,3-Triphosphaferrocene [Cp′′′Fe(η5-P3C2(H)Ph)] with Organometallic Moieties
Deng, Shining; Schwarzmaier, Christoph; Zabel, Manfred; Nixon, John F.; Timoshkin, Alexey Y.; Scheer, Manfred; Organometallics 28 (2009) 1075–; doi:10.1021/om801118k

data_4068822
_publ_section_title
;
 Coordination Behavior of the 1,2,3-Triphosphaferrocene
 [Cp&#x2032;&#x2032;&#x2032;Fe(\h5-P3C2(H)Ph)] with Organometallic
 Moieties
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1075
_journal_paper_doi               10.1021/om801118k
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C40 H35 Fe O15 P3 W3, C H2 Cl2'
_chemical_formula_structural     'C40 H35 Fe O15 P3 W3, C H2 Cl2'
_chemical_formula_sum            'C41 H37 Cl2 Fe O15 P3 W3'
_chemical_formula_weight         1540.89
_chemical_name_systematic        ?
_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
_cell_angle_alpha                78.287(4)
_cell_angle_beta                 78.727(4)
_cell_angle_gamma                65.317(5)
_cell_formula_units_Z            2
_cell_length_a                   11.4506(6)
_cell_length_b                   12.8637(7)
_cell_length_c                   18.9303(9)
_cell_measurement_reflns_used    19937
_cell_measurement_temperature    123
_cell_measurement_theta_max      62.1151
_cell_measurement_theta_min      2.3980
_cell_volume                     2461.6(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega  -27.00   26.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       -1.2571  -45.0000    0.0000    0.0000    0.0000 53

  2 omega  -72.00  -19.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        2.5071  -45.0000    0.0000    0.0000    0.0000 53

  3 omega   14.00   64.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        2.5071  -15.0000   26.0000    0.0000    0.0000 50

  4 omega  -81.00  -30.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        2.5071  -15.0000   26.0000    0.0000    0.0000 51

  5 omega   23.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        2.5071   75.0000  240.0000    0.0000    0.0000 57

  6 omega -111.00  -57.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   45.0000  240.0000    0.0000    0.0000 54

  7 omega  -61.00   -8.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   45.0000  120.0000    0.0000    0.0000 53

  8 omega -124.00  -71.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  130.0000  170.0000    0.0000    0.0000 53

  9 omega -111.00  -57.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   45.0000    0.0000    0.0000    0.0000 54

 10 omega -107.00  -54.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  -52.0000  156.0000    0.0000    0.0000 53

 11 omega  -75.00  -22.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  130.0000  170.0000    0.0000    0.0000 53

 12 omega -107.00  -53.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  -62.0000  301.0000    0.0000    0.0000 54

 13 phi   -122.00  -58.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 14 omega -108.00  -55.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  -45.0000  240.0000    0.0000    0.0000 53

 15 phi     -2.00   62.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 16 omega -116.00  -60.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  113.0000  133.0000    0.0000    0.0000 56

 17 omega   61.00  118.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933  -75.0000  240.0000    0.0000    0.0000 57

 18 omega  106.00  159.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933   45.0000    0.0000    0.0000    0.0000 53

 19 omega   50.00   92.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933 -118.0000   40.0000    0.0000    0.0000 42

 20 omega   61.00  118.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933  -75.0000    0.0000    0.0000    0.0000 57

 21 omega   53.00  109.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933   66.0000   96.0000    0.0000    0.0000 56

 22 omega  106.00  159.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933   45.0000  240.0000    0.0000    0.0000 53

 23 omega   53.00  108.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933   65.0000   27.0000    0.0000    0.0000 55

 24 phi     28.00   92.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 25 phi   -150.00  -88.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 62

 26 phi     58.00  122.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 27 phi   -180.00 -118.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 62

 28 phi    -32.00   32.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 29 phi    -62.00    2.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 30 phi    -92.00  -67.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 25

;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23456
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        62.17
_diffrn_reflns_theta_max         62.17
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            puple
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.298
_refine_diff_density_min         -2.830
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+18.4209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                7083
_reflns_number_total             7607
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om801118k_si_003.cif
_cod_data_source_block           ds280a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4068822