Dimeric iron n-confused porphyrin complexesElectonic supplementary information (ESI) available: general information; preparation and crystal data for 6 and 7; Fig. S1: absorption spectra for 6 and 7; Figs. S2 and S3: magnetic susceptibility data for 6 and 7. See http://www.rsc.org/suppdata/cc/b2/b202679a/
Hung, Chen-Hsiung; Chen, Wan-Chin; Lee, Gene-Hsiang; Peng, Shie-Ming; Chemical Communications  (2002) 1516–; doi:10.1039/b202679a

data_7114442
_publ_section_title
;
 Dimeric iron n-confused porphyrin complexesElectonic supplementary
 information (ESI) available: general information; preparation and crystal
 data for 6 and 7; Fig. S1: absorption spectra for 6 and 7; Figs. S2 and
 S3: magnetic susceptibility data for 6 and 7. See
 http://www.rsc.org/suppdata/cc/b2/b202679a/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1516
_journal_paper_doi               10.1039/b202679a
_journal_year                    2002
_chemical_formula_sum            'C96 H72 Fe2 N8 O2'
_chemical_formula_weight         1481.32
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.867(5)
_cell_length_b                   20.697(6)
_cell_length_c                   22.397(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7355(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1119
_diffrn_reflns_av_sigmaI/netI    0.2515
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45278
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.2719
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                1890
_reflns_number_total             8528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202679a.txt
_cod_data_source_block           h200m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7114442