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_4064461
_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         'C82 H74 Cl2 Fe12 N4 O12'
_chemical_formula_sum            'C82 H74 Cl2 Fe12 N4 O12'
_chemical_formula_weight         2048.55
_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                 90.954(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5831(13)
_cell_length_b                   27.378(2)
_cell_length_c                   18.3903(15)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7341.4(10)
_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 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.1009
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47016
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  0.9089
_exptl_absorpt_correction_T_min  0.4743
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.203
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.358
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.1504
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+387.6804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3113
_refine_ls_wR_factor_ref         0.3366
_reflns_number_gt                8077
_reflns_number_total             12363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200123v_si_001.cif
_cod_data_source_block           a7333a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7341.4(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4064461