Multielectron Redox Chemistry of Iron Porphyrinogens
Julien Bachmann; Daniel G. Nocera; Journal of the American Chemical Society 127 (2005) 4730–4743; doi:10.1021/ja043132r

data_4111563
_publ_section_title
;
 Multielectron Redox Chemistry of Iron Porphyrinogens
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4730
_journal_page_last               4743
_journal_paper_doi               10.1021/ja043132r
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C50 H58 Fe N6 Na2 O4'
_chemical_formula_weight         908.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.4720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4824(13)
_cell_length_b                   11.6675(7)
_cell_length_c                   19.2151(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4483.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17385
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.409
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1920
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+1.6466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                5583
_reflns_number_total             6414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043132rsi20041115_014115.cif
_cod_data_source_block           002021m
_cod_database_code               4111563