Chlorin Photosensitizers Sterically Designed To Prevent Self-Aggregation
Adjaci F. Uchoa; Kleber T. de Oliveira; Mauricio S. Baptista; Adailton J. Bortoluzzi; Yassuko Iamamoto; Osvaldo A. Serra; Journal of Organic Chemistry 76 (2011) 8824–8832; doi:10.1021/jo201568n

data_4026700
_publ_section_title
;
 Chlorin Photosensitizers Sterically Designed To Prevent Self-Aggregation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8824
_journal_page_last               8832
_journal_paper_doi               10.1021/jo201568n
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C46 H45 N5 O6'
_chemical_formula_weight         763.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0031(13)
_cell_length_b                   23.616(3)
_cell_length_c                   28.157(3)
_cell_measurement_temperature    100(2)
_cell_volume                     7981.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1135
_diffrn_reflns_av_sigmaI/netI    0.2173
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44995
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             3232
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         19461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.2681
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          3.796
_refine_ls_shift/su_mean         0.166
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1714P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.3581
_reflns_number_gt                6628
_reflns_number_total             19461
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo201568n_si_002.cif
_cod_data_source_block           9a_9b
_cod_original_cell_volume        7981.6(16)
_cod_database_code               4026700