A Remarkably Bent Diiron(III)-μ-Hydroxo Bisporphyrin: Unusual Stabilization of Two Spin States of Iron in a Single Molecular Framework
Sudip Kumar Ghosh; Sankar Prasad Rath; Journal of the American Chemical Society 132 (2010) 17983–17985; doi:10.1021/ja107374s

data_4103711
_publ_contact_author_address
;Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur-208016
INDIA
;
_publ_contact_author_email       sprath@iitk.ac.in
_publ_contact_author_fax         91-512-2597436
_publ_contact_author_name        'Sankar Prasad Rath'
_publ_contact_author_phone       91-512-2597251
_publ_section_title
;
 A Remarkably Bent Diiron(III)-\m-Hydroxo Bisporphyrin: Unusual
 Stabilization of Two Spin States of Iron in a Single Molecular Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17983
_journal_page_last               17985
_journal_paper_doi               10.1021/ja107374s
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C84.6 H112.2 Fe2 I3 N8 O3.65'
_chemical_formula_weight         1792.02
_chemical_name_common            '[Fe(OEP-CH2-CH2-OEP)]2OH.I3, 3'
_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                79.137(2)
_cell_angle_beta                 71.719(2)
_cell_angle_gamma                86.119(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4882(13)
_cell_length_b                   14.9346(13)
_cell_length_c                   20.8197(18)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.4
_cell_volume                     4200.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.8645
_exptl_absorpt_correction_T_min  0.7649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         14503
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0859P)^2^+2.4385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                10927
_reflns_number_total             14503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107374s_si_002.cif
_cod_data_source_block           20auge
_cod_original_formula_sum        'C84.60 H112.20 Fe2 I3 N8 O3.65'
_cod_database_code               4103711