Chemical and Structural Effects of Bulkness on Bent-Phosphinidene Bridges: Synthesis and Reactivity of the Diiron Complex [Fe2Cp2{μ-P(2,4,6-C6H2tBu3)}(μ-CO)(CO)2]
Alvarez, M. Angeles; García, M. Esther; González, Rocío; Ramos, Alberto; Ruiz, Miguel A.; Organometallics 29 (2010) 1875–; doi:10.1021/om100137d

data_4065799
_publ_section_title
;
 Chemical and Structural Effects of Bulkness on Bent-Phosphinidene
 Bridges: Synthesis and Reactivity of the Diiron Complex
 [Fe2Cp2{\m-P(2,4,6-C6H2tBu3)}(\m-CO)(CO)2]
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1875
_journal_paper_doi               10.1021/om100137d
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H39 Fe2 O3 P1'
_chemical_formula_sum            'C31 H39 Fe2 O3 P'
_chemical_formula_weight         602.29
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.027(2)
_cell_angle_beta                 85.188(2)
_cell_angle_gamma                76.050(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7459(4)
_cell_length_b                   11.4820(5)
_cell_length_c                   13.4931(6)
_cell_measurement_reflns_used    1915
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.53
_cell_measurement_wavelength     0.71073
_cell_volume                     1401.40(11)
_computing_cell_refinement       'BRUKER APEX'
_computing_data_collection       'BRUKER APEX'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5500
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+1.6209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                4492
_reflns_number_total             5500
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om100137d_si_002.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_monochromador' tag replaced with
'_diffrn_radiation_monochromator'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1401.40(10)
_cod_original_formula_sum        'C31 H39 Fe2 O3 P1'
_cod_database_code               4065799