Strongly Coupled Porphyrin Arrays Featuring Both π-Cofacial and Linear-π-Conjugative Interactions
James T. Fletcher; Michael J. Therien; Inorganic Chemistry 41 (2002) 331–341; doi:10.1021/ic010871p

data_4317442
_publ_section_title
;
 Strongly Coupled Porphyrin Arrays Featuring Both \p-Cofacial and
 Linear-\p-Conjugative Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              331
_journal_page_last               341
_journal_paper_doi               10.1021/ic010871p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C123 H146 N8 O10 Si2 Zn2'
_chemical_formula_weight         2083.40
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_beta                 110.344(2)
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_cell_length_a                   19.5111(7)
_cell_length_b                   20.9667(6)
_cell_length_c                   17.5249(6)
_cell_measurement_temperature    200(2)
_cell_volume                     6528.4(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'DIRDIF94 (Parthasavathi, 1983)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'image plate area detector'
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
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_refine_diff_density_max         0.713
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.254
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         20964
_refine_ls_number_restraints     64
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_refine_ls_restrained_S_obs      1.255
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_refine_ls_R_factor_obs          0.1041
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+15.4579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2533
_refine_ls_wR_factor_obs         0.2366
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010871p.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+15.4579P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+15.4579P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6528.3(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4317442