μ-Oxo-bis[(protoporphyrin IX dimethyl ester)iron(III)]
Cheng, Lin; Lee, Jonghyuk; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 60 (2004) m1340–m1342; doi:10.1107/S1600536804020951

data_2204231
_publ_section_title
;
 \m-Oxo-bis[(protoporphyrin IX dimethyl ester)iron(III)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1340
_journal_page_last               m1342
_journal_paper_doi               10.1107/S1600536804020951
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Fe (C36 H36 N4 O4)2 O]'
_chemical_formula_moiety         'C72 H72 Fe2 N8 O9'
_chemical_formula_sum            'C72 H72 Fe2 N8 O9'
_chemical_formula_weight         1305.08
_chemical_name_systematic
;
\m-Oxo-bis[(protoporphyrin IX dimethyl ester)iron(III)]
;
_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                107.509(2)
_cell_angle_beta                 91.601(2)
_cell_angle_gamma                100.455(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9496(6)
_cell_length_b                   15.1684(12)
_cell_length_c                   24.860(2)
_cell_measurement_reflns_used    6348
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     3152.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHEXLTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART/P4'
_diffrn_measurement_method       \f
_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  0.057
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35132
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         10870
_refine_ls_number_restraints     524
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.14P)^2^+1.54P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.186
_refine_ls_wR_factor_ref         0.216
_reflns_number_gt                6685
_reflns_number_total             10870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6178.cif
_cod_data_source_block           I
_cod_database_code               2204231