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_4064807
_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         'C99 H82 B2 Cl8 F8 Fe8 O8 P4 Pd2'
_chemical_formula_sum            'C99 H82 B2 Cl8 F8 Fe8 O8 P4 Pd2'
_chemical_formula_weight         2640.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.514(5)
_cell_length_b                   16.466(3)
_cell_length_c                   23.715(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     9573(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53608
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         8475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+21.0662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                5613
_reflns_number_total             8475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200347d_si_001.cif
_cod_data_source_block           a11669
_cod_database_code               4064807