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_4068821
_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         'C35 H35 Fe O10 P3 W2'
_chemical_formula_structural     'C35 H35 Fe O10 P3 W2'
_chemical_formula_sum            'C35 H35 Fe O10 P3 W2'
_chemical_formula_weight         1132.07
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 107.9860(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.8307(5)
_cell_length_b                   11.56806(18)
_cell_length_c                   21.5150(3)
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    123
_cell_measurement_theta_max      51.4144
_cell_measurement_theta_min      2.1533
_cell_volume                     7771.8(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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
  1 omega  -25.00   24.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        0.4688   45.0000  240.0000    0.0000    0.0000 49

  2 omega    2.00   42.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        0.4688 -103.0000   25.0000    0.0000    0.0000 40

  3 omega  -72.00  -23.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        0.4688  -45.0000    0.0000    0.0000    0.0000 49

  4 omega  -53.00   -1.00   1.0000   93.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -61.8151  103.0000  -25.0000    0.0000    0.0000 52

  5 omega   95.00  145.00   1.0000   93.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       62.7526   14.0000  -22.0000    0.0000    0.0000 50

  6 omega   44.00   86.00   1.0000   93.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       62.7526 -103.0000 -154.0000    0.0000    0.0000 42

  7 omega   40.00   95.00   1.0000   93.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       62.7526  -75.0000  240.0000    0.0000    0.0000 55

  8 omega   38.00   89.00   1.0000   93.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       62.7526  -45.0000    0.0000    0.0000    0.0000 51

  9 omega   35.00   87.00   1.0000   93.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       62.7526   54.0000  206.0000    0.0000    0.0000 52

 10 omega  -14.00   42.00   1.0000   93.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       62.7526  -75.0000  240.0000    0.0000    0.0000 56

 11 omega    1.00   45.00   1.0000   93.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       62.7526 -103.0000 -127.0000    0.0000    0.0000 44

 12 omega   43.00   78.00   1.0000   93.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       62.7526 -103.0000   52.0000    0.0000    0.0000 35

 13 phi      1.00   50.00   1.0000   93.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000   62.7526    0.0000     -        0.0000    0.0000 49

;
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11470
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        51.54
_diffrn_reflns_theta_max         51.54
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37878
_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            red
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0382P)^2^+56.5775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                3534
_reflns_number_total             4150
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om801118k_si_002.cif
_cod_data_source_block           ds270a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4068821