Synthesis and Photochemical Properties of 12-Substituted versus 13-Substituted Chlorins
Olga Mass; Marcin Ptaszek; Masahiko Taniguchi; James R. Diers; Hooi Ling Kee; David F. Bocian; Dewey Holten; Jonathan S. Lindsey; Journal of Organic Chemistry 74 (2009) 5276–5289; doi:10.1021/jo900706x

data_4024680
_publ_section_title
;
Synthesis and Photochemical Properties of 12-Substituted versus
13-Substituted Chlorins
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5276
_journal_page_last               5289
_journal_paper_doi               10.1021/jo900706x
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C22 H16 Br2 N4 Zn'
_chemical_formula_weight         561.58
_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                100.7173(18)
_cell_angle_beta                 91.5492(18)
_cell_angle_gamma                108.8798(18)
_cell_formula_units_Z            2
_cell_length_a                   7.5931(2)
_cell_length_b                   11.5663(4)
_cell_length_c                   11.8080(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.85
_cell_volume                     959.87(5)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28388
_diffrn_reflns_theta_full        29.39
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.459
_exptl_absorpt_correction_T_max  0.8987
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.450
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0734P)^2^+0.5156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                3129
_reflns_number_total             4910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo900706x_si_003.cif
_cod_data_source_block           x09096
_cod_database_code               4024680