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_4107299
_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 H72 B N3 O, 3(C H3 O)'
_chemical_formula_sum            'C61 H81 B N3 O4'
_chemical_formula_weight         931.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.387(9)
_cell_angle_beta                 113.318(8)
_cell_angle_gamma                112.094(10)
_cell_formula_units_Z            2
_cell_length_a                   13.985(3)
_cell_length_b                   14.281(4)
_cell_length_c                   17.057(3)
_cell_measurement_reflns_used    18462
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     2795.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22369
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       prism
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9828
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1007P)^2^+2.6425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2306
_reflns_number_gt                6442
_reflns_number_total             9828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja078042b-file003.cif
_cod_data_source_block           tbup3_2
_cod_original_cell_volume        2795.0(12)
_cod_database_code               4107299