Influence of the Redox Active Ligand on the Reactivity and Electronic Structure of a Series of Fe(TIM) Complexes
Corinna R. Hess; Thomas Weyhermüller; Eckhard Bill; Karl Wieghardt; Inorganic Chemistry 49 (2010) 5686–5700; doi:10.1021/ic100586h

data_4315811
_publ_section_title
;
 Influence of the Redox Active Ligand on the Reactivity and Electronic
 Structure of a Series of Fe(TIM) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5686
_journal_page_last               5700
_journal_paper_doi               10.1021/ic100586h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C32 H39 Fe N4 O3 P, 0.5(C6 H14)'
_chemical_formula_sum            'C35 H46 Fe N4 O3 P'
_chemical_formula_weight         657.58
_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                89.791(4)
_cell_angle_beta                 89.028(4)
_cell_angle_gamma                78.168(4)
_cell_formula_units_Z            2
_cell_length_a                   8.795(2)
_cell_length_b                   9.128(2)
_cell_length_c                   20.810(4)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      3.74
_cell_volume                     1634.9(6)
_computing_cell_refinement       'Bruker SAINT 7.34A, Bruker AXS'
_computing_data_collection       'Bruker SAINT 7.34A, Bruker AXS'
_computing_data_reduction        'Bruker SAINT 7.34A, Bruker AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method
'Frames at 0.5 deg. stepwise rotation in omega and phi, 10 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, INCOTEC Multi-Layer-Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45386
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Vers. 2008/1, Bruker AXS (2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         10322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0414P)^2^+1.1958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                8745
_reflns_number_total             10322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100586h_si_002_4.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1635.0(6)
_cod_database_code               4315811