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_4107512
_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)]'
_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'
_audit_author_name               'Paula M. B. Piccoli'
_audit_creation_date             2007-10-22T11:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-10-22T11:13  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                111.95(4)
_cell_angle_beta                 100.34(5)
_cell_angle_gamma                95.84(4)
_cell_formula_units_Z            2
_cell_length_a                   13.176(7)
_cell_length_b                   17.570(7)
_cell_length_c                   19.056(13)
_cell_measurement_reflns_used    1320
_cell_measurement_temperature    20(1)
_cell_volume                     3956(4)
_computing_cell_refinement       'LATCON (local program)'
_computing_data_collection
;
IPNS SCD time-of-flight neutron Laue diffractometer   (Schultz <i>et al.</i>,
1984)
;
_computing_data_reduction        'ANVRED (local program)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_diffrn_ambient_temperature      20(1)
_diffrn_measured_fraction_theta_full 'not applicable to TOF Laue technique'
_diffrn_measured_fraction_theta_max 'not applicable to TOF Laue technique'
_diffrn_measurement_device_type  'IPNS single crystal diffractometer'
_diffrn_measurement_method       'Time-of-flight Laue'
_diffrn_radiation_monochromator  'not applicable to TOF Laue technique'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            9330
_diffrn_reflns_theta_full        'not applicable to TOF Laue technique'
_diffrn_reflns_theta_max         'not applicable to TOF Laue technique'
_diffrn_reflns_theta_min         'not applicable to TOF Laue technique'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '1.146 + 0.728\l cm^-1^'
_exptl_absorpt_correction_T_max  0.8203
_exptl_absorpt_correction_T_min  0.4226
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'IPNS ANVRED; (local program)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          1
_exptl_crystal_size_min          1
_pd_block_id
2007-10-22T11:13|B1_phase1|Paula_M._B._Piccoli||
_pd_phase_name                   '[Fe(TPP)(2-MeHIm)] at 20 K'
_refine_diff_density_max         '0.263 fm \%A^-3^'
_refine_diff_density_min         '-0.206 fm \%A^-3^'
_refine_ls_extinction_coef       '4.9(2) x 10^-6^'
_refine_ls_extinction_method     Lorentzian-type-I
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.185
_refine_ls_R_factor_gt           0.165
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\sFo^2^ + (0.002*Fo^2^)^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.171
_reflns_d_resolution_high        0.688
_reflns_d_resolution_low         8.588
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              24
_reflns_limit_k_min              -25
_reflns_limit_l_max              27
_reflns_limit_l_min              -4
_reflns_number_gt                2860
_reflns_number_total             4904
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja078222l-file012.cif
_cod_data_source_block           B1_publ
_cod_database_code               4107512
_cod_database_fobs_code          4107512