Hydrogen Bonding Effects on the Electronic Configuration of Five-Coordinate High-Spin Iron(II) Porphyrinates
Chuanjiang Hu; Bruce C. Noll; Paula M. B. Piccoli; Arthur J. Schultz; Charles E. Schulz; W. Robert Scheidt; Journal of the American Chemical Society 130 (2008) 3127–3136; doi:10.1021/ja078222l

data_4107513
_publ_contact_author_address
;Dept. of Chemistry and Biochemistry                    
251 Nieuwland Science Hall
University of Notre Dame                         
Notre Dame, IN 46556-5670 
;
_publ_contact_author_email       scheidt.1@nd.edu
_publ_contact_author_fax         '01 574 631 4044'
_publ_contact_author_name        'W. Robert Scheidt'
_publ_contact_author_phone       574-631-6816
_publ_section_title
;
 Hydrogen Bonding Effects on the Electronic Configuration of
 Five-Coordinate High-Spin Iron(II) Porphyrinates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3127
_journal_page_last               3136
_journal_paper_doi               10.1021/ja078222l
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         '2(C48 H34 Fe N6), C4 H6 N2'
_chemical_formula_sum            'C100 H74 Fe2 N14'
_chemical_formula_weight         1583.43
_chemical_name_common            '[Fe(TPP)(2-MeHIm)]'
_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                111.7510(10)
_cell_angle_beta                 100.3710(10)
_cell_angle_gamma                95.7420(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1854(2)
_cell_length_b                   17.5883(3)
_cell_length_c                   19.0189(3)
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.27
_cell_volume                     3962.00(12)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXL'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68673
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1341
_refine_ls_number_reflns         16176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+1.6961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                12597
_reflns_number_total             16176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja078222l-file013.cif
_cod_data_source_block           Fe(TPP)(2-MeHIm)
_cod_original_cell_volume        3962.00(11)
_cod_database_code               4107513