Formation of a Hexacarbonyl Diiron Complex Having a Naphthalene-1,8-bis(phenylphosphido) Bridge and the Electrochemical Behavior of Its Derivatives
Teramoto, Yuichi; Kubo, Kazuyuki; Kume, Shoko; Mizuta, Tsutomu; Organometallics 32 (2013) 7014–; doi:10.1021/om4006142

data_4081831
_publ_section_title
;
 Formation of a Hexacarbonyl Diiron Complex Having a
 Naphthalene-1,8-bis(phenylphosphido) Bridge and the Electrochemical
 Behavior of Its Derivatives
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              7014
_journal_paper_doi               10.1021/om4006142
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C53 H40 Fe2 O6 P4'
_chemical_formula_weight         1008.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.5140(10)
_cell_angle_beta                 75.6550(10)
_cell_angle_gamma                62.3130(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5831(6)
_cell_length_b                   12.0343(6)
_cell_length_c                   19.0285(9)
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.23
_cell_volume                     2253.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12828
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Sheldrick 1996 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+1.0605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                8931
_reflns_number_total             9749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4006142_si_002.cif
_cod_data_source_block           20100625teramoto05_0mnew
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2253.87(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081831