Iron(II) Complexes with Amide-Containing Macrocycles as Non-Heme Porphyrin Analogues
Ivan V. Korendovych; Olga P. Kryatova; William M. Reiff; Elena V. Rybak-Akimova; Inorganic Chemistry 46 (2007) 4197–4211; doi:10.1021/ic0701209

data_4308130
_publ_contact_author_address
;
Department of Chemistry
Tufts University
62 Talbot Avenue 
Medford, MA 02155
USA
;
_publ_contact_author_email       elena.rybak-akimova@tufts.edu
_publ_contact_author_fax         '1 617 627 3443'
_publ_contact_author_name        'Prof. Elena V. Rybak-Akimova'
_publ_contact_author_phone       '1 617 627 3413'
_publ_section_title
;
Iron(II) Complexes with Amide-Containing Macrocycles as Non-Heme Porphyrin
Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4197
_journal_page_last               4211
_journal_paper_doi               10.1021/ic0701209
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C30 H44 Cl2 Fe2 N10 O7 S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C34 H56 Cl2 Fe2 N10 O9 S4'
_chemical_formula_weight         1059.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.088(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.895(3)
_cell_length_b                   14.405(4)
_cell_length_c                   16.275(4)
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.55
_cell_volume                     2250.0(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16999
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.8233
_exptl_absorpt_correction_T_min  0.7512
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+1.6177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                2909
_reflns_number_total             5423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701209si20070123_092431_1.cif
_cod_data_source_block           (Fe(pyCldioneN5)(DMSO))2O
_cod_original_cell_volume        2249.9(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4308130