Tetrairon Cluster Cp2Fe4(CO)4(C5H4PPh2)2As Flexible Hemilabile Tridentate Ligand
Dai, Huei-Fang; Chen, Chia-Hsiang; Yeh, Wen-Yann; Organometallics 30 (2011) 3438–; doi:10.1021/om200347d

data_4064808
_publ_section_title
;
 Tetrairon Cluster Cp2Fe4(CO)4(C5H4PPh2)2As Flexible Hemilabile Tridentate
 Ligand
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3438
_journal_paper_doi               10.1021/om200347d
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C51 H43 B Cl2 Cu F4 Fe4 N O4 P2'
_chemical_formula_sum            'C51 H43 B Cl2 Cu F4 Fe4 N O4 P2'
_chemical_formula_weight         1240.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                65.174(2)
_cell_angle_beta                 86.211(3)
_cell_angle_gamma                71.206(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3054(6)
_cell_length_b                   14.4889(6)
_cell_length_c                   14.8080(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2628.5(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.1774
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21967
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.5092
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                4625
_reflns_number_total             9149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200347d_si_002.cif
_cod_data_source_block           a11936
_cod_original_cell_volume        2628.53(19)
_cod_database_code               4064808