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_4024681
_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_moiety         'C31 H27 Br N4 Zn '
_chemical_formula_sum            'C31 H27 Br N4 Zn'
_chemical_formula_weight         600.86
_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'
_cell_angle_alpha                82.9163(19)
_cell_angle_beta                 76.5219(18)
_cell_angle_gamma                87.3620(19)
_cell_formula_units_Z            2
_cell_length_a                   8.4774(4)
_cell_length_b                   9.5633(4)
_cell_length_c                   17.0559(7)
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.47
_cell_volume                     1334.19(10)
_computing_cell_refinement       SAINT+
_computing_data_collection       apex2
_computing_data_reduction        SAINT+
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  'Bruker-Nonius X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50706
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    2.45
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'intense reddish blue'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_F_000             612.48
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.90
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3712
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+0.00027F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.052
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                3719
_reflns_number_total             4867
_reflns_threshold_expression     'Inet > 1.0\s(Inet)'
_cod_data_source_file            jo900706x_si_004.cif
_cod_data_source_block           x06061
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_formula_sum        'C31 H27 Br N4 Zn '
_cod_database_code               4024681