Synthesis and Characterization of the Triple Cluster (Cp3Fe4(CO)4(C5H4CH═NCH2CH2))3N and Its Function as a Tripodal Tetradentate Ligand
Dai, Huei-Fang; Chen, Chia-Hsiang; Chen, Chi-Shian; Yeh, Wen-Yann; Organometallics 30 (2011) 2889–; doi:10.1021/om200123v

data_4064462
_publ_section_title
;
 Synthesis and Characterization of the Triple Cluster
 (Cp3Fe4(CO)4(C5H4CH&#x2550;NCH2CH2))3N and Its Function as a Tripodal
 Tetradentate Ligand
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2889
_journal_paper_doi               10.1021/om200123v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C162 H144 Cl3 Cu3 Fe24 N8 O24'
_chemical_formula_sum            'C162 H144 Cl3 Cu3 Fe24 N8 O24'
_chemical_formula_weight         4224.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.934(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.6248(11)
_cell_length_b                   23.0879(12)
_cell_length_c                   16.7075(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     8190.1(7)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53633
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_correction_T_min  0.4695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4252
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         14121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1027P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                7497
_reflns_number_total             14121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200123v_si_002.cif
_cod_data_source_block           a10353
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4064462