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_7114443
_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            'C108 H95 Fe2 N8 Na O8'
_chemical_formula_weight         1767.61
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.922(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.473(3)
_cell_length_b                   18.7702(18)
_cell_length_c                   16.8963(16)
_cell_measurement_temperature    293(2)
_cell_volume                     8725.6(15)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.1360
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24722
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1194P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                3643
_reflns_number_total             7695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202679a.txt
_cod_data_source_block           h313m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        8725.6(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114443