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_4332973
_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
'[C8 H20 N]+, [C45 H52 Fe N S4]-, 1.5 (C7 H8)'
_chemical_formula_sum            'C63.5 H84 Fe N2 S4'
_chemical_formula_weight         1059.42
_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                 90.508(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.634(2)
_cell_length_b                   15.9296(12)
_cell_length_c                   36.048(3)
_cell_measurement_temperature    100(2)
_cell_volume                     11848.2(18)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1918 images at 0.3 deg stepwise rotation in omega and phi, 18sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 45 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34339
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         13544
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0865
_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^)+(0.0000P)^2^+56.4510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                10492
_reflns_number_total             13544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061171tsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C63.50 H84 Fe N2 S4'
_cod_database_code               4332973