Synthesis and Characterization of meso-Aryl-Substituted Subchlorins
Eiji Tsurumaki; Shohei Saito; Kil Suk Kim; Jong Min Lim; Yasuhide Inokuma; Dongho Kim; Atsuhiro Osuka; Journal of the American Chemical Society 130 (2008) 438–439; doi:10.1021/ja078042b

data_4107300
_publ_section_title
;
 Synthesis and Characterization of meso-Aryl-Substituted Subchlorins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              438
_journal_page_last               439
_journal_paper_doi               10.1021/ja078042b
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C58 H74 B N3 O, C H4 O, 2(C O)'
_chemical_formula_sum            'C61 H78 B N3 O4'
_chemical_formula_weight         928.07
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 113.348(2)
_cell_angle_gamma                112.079(2)
_cell_formula_units_Z            2
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_cell_length_b                   14.2782(18)
_cell_length_c                   17.054(2)
_cell_measurement_reflns_used    3006
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_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.58
_cell_volume                     2801.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_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
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
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_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9866
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
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_refine_diff_density_max         1.009
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12041
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_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+1.0759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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