Electronic Structure of Mononuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes Containing a Fifth Cyanide or Phosphite Ligand: A Combined Experimental and Computational Study
Patra, Apurba K.; Bill, Eckhard; Bothe, Eberhard; Chlopek, Krzysztof; Neese, Frank; Weyhermüller, Thomas; Stobie, Keira; Ward, Michael D.; McCleverty, Jon A.; Wieghardt, Karl; Inorganic Chemistry 45 (2006) 7877–7890; doi:10.1021/ic061171t

data_4332974
_publ_section_title
;
 Electronic Structure of Mononuclear
 Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes Containing a Fifth
 Cyanide or Phosphite Ligand:&#x00A0; A Combined Experimental and
 Computational Study
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7877
_journal_page_last               7890
_journal_paper_doi               10.1021/ic061171t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C46 H35 Fe O3 P S4'
_chemical_formula_sum            'C46 H35 Fe O3 P S4'
_chemical_formula_weight         850.80
_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                105.02(3)
_cell_angle_beta                 91.495(18)
_cell_angle_gamma                107.803(19)
_cell_formula_units_Z            2
_cell_length_a                   11.0782(19)
_cell_length_b                   13.382(4)
_cell_length_c                   14.845(4)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      1
_cell_measurement_theta_min      0.831294
_cell_volume                     2010.5(10)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21276
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.831294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.1741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                5201
_reflns_number_total             9116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061171tsup1.cif
_cod_data_source_block           4
_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        2010.5(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332974