Phosphine induced migratory CO insertion into the Fe-CH2 bond of the organometallic polymer -[(eta(5)-C5H4)Fe(CO)2CH2SiMe2]n- and characterization of model iron complexes.
Kumar, Mukesh; Metta-Magana, A J; Sharma, Hemant K.; Pannell, Keith H.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7125–7131; doi:10.1039/b925936h

data_7030417
_publ_section_title
;
 Phosphine induced migratory CO insertion into the Fe-CH2 bond of the
 organometallic polymer -[(eta(5)-C5H4)Fe(CO)2CH2SiMe2]n- and
 characterization of model iron complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7125
_journal_page_last               7131
_journal_paper_doi               10.1039/b925936h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C44 H44 Fe2 O4 P2, 0.5(C6 H6)'
_chemical_formula_sum            'C47 H47 Fe2 O4 P2'
_chemical_formula_weight         849.49
_chemical_melting_point          128
_chemical_name_common
;
(mu!2$-1,4-bis(dibenzylphosphine)butane-P,P')-
bis((carboyl)(acetyl) (eta$5!-cyclopentadienyl)iron(ii)) benzene
hemisolvate
;
_chemical_name_systematic
;
(\m~2~-1,4-bis(dibenzylphosphine)butane-P,P')-
bis((carboyl)(acetyl) (\h^5^-cyclopentadienyl)iron(ii)) benzene hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.567(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.989(7)
_cell_length_b                   20.819(8)
_cell_length_c                   20.946(8)
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.18
_cell_volume                     8278(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1531
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42561
_diffrn_reflns_theta_full        26.65
_diffrn_reflns_theta_max         26.65
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Drops
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8706
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                5088
_reflns_number_total             8706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925936h.txt
_cod_data_source_block           032mk1t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030417