Dithiabenzisapphyrin: A Core-Modified Sapphyrin Bearing Exocyclic Double Bonds at themeso-Positions
Seung-Doo Jeong; Jonathan L. Sessler; Vincent Lynch; Chang-Hee Lee; Journal of the American Chemical Society 130 (2008) 390–391; doi:10.1021/ja075800p

data_4107285
_publ_section_title
;
 Dithiabenzisapphyrin: A Core-Modified Sapphyrin Bearing Exocyclic Double
 Bonds at themeso-Positions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              390
_journal_page_last               391
_journal_paper_doi               10.1021/ja075800p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C54 H44 N2 O8 S2, C4 H10 O2'
_chemical_formula_sum            'C58 H54 N2 O10 S2'
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; 
 ? 
;
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_cell_angle_beta                 93.558(2)
_cell_angle_gamma                119.028(2)
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_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2546.66(18)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.1821
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.167
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_exptl_crystal_F_000             1056
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.337
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+3.1971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                4862
_reflns_number_total             8916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075800p-file001.cif
_cod_data_source_block           jsds2
_cod_original_cell_volume        2546.66(17)
_cod_database_code               4107285