Molecular and Electronic Structures of Mononuclear Iron Complexes Using Strongly Electron-Donating Ligands and their Oxidized Forms
Julia B. H. Strautmann; Serena DeBeer George; Eberhard Bothe; Eckhard Bill; Thomas Weyhermüller; Anja Stammler; Hartmut Bögge; Thorsten Glaser; Inorganic Chemistry 47 (2008) 6804–6824; doi:10.1021/ic800335t

data_4305356
_publ_contact_author_address
;     Fakult\"at f. Chemie
      Universit\"at Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. T. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
Molecular and Electronic Structures of Mononuclear Iron Complexes Using
Strongly Electron-Donating Ligands and their Oxidized Forms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6804
_journal_page_last               6824
_journal_paper_doi               10.1021/ic800335t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '[C34 H54 Fe N3 O5], 0.5 C5H12'
_chemical_formula_sum            'C36.5 H60 Fe N3 O5'
_chemical_formula_weight         676.73
_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                98.638(5)
_cell_angle_beta                 92.331(5)
_cell_angle_gamma                104.405(5)
_cell_formula_units_Z            4
_cell_length_a                   11.5748(3)
_cell_length_b                   12.5090(4)
_cell_length_c                   28.7323(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3970.4(2)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'518 images at 0.7 deg. in phi, 519 images at 0.7 deg. in \w, 63 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            65764
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tranparent needle fragm.'
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         24806
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+4.3552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                20887
_reflns_number_total             24806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800335t-file002_3.cif
_cod_data_source_block           ST5026
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+4.3552P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+4.3552P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C36.50 H60 Fe N3 O5'
_cod_database_code               4305356