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_4024682
_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         'C40 H36 N4 O Zn '
_chemical_formula_sum            'C40 H36 N4 O Zn'
_chemical_formula_weight         654.12
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.201(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.0276(4)
_cell_length_b                   29.0931(8)
_cell_length_c                   12.4038(4)
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.20
_cell_volume                     4626.9(2)
_computing_cell_refinement       'Bruker-Nonius Apex2'
_computing_data_collection       'Bruker-Nonius Apex2'
_computing_data_reduction        SAINT+
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measurement_device       '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  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8157
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.939
_exptl_crystal_F_000             1369.94
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;

I followed the instructions given on this webpage:
http://www.cryst.chem.uu.nl/platon/pl000303.html
and used all default choices.
;
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.76
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6149
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+0.0005F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.088
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                6150
_reflns_number_total             8157
_reflns_threshold_expression     'Inet > 1.0\s(Inet)'
_cod_data_source_file            jo900706x_si_005.cif
_cod_data_source_block           x06051
_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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40 H36 N4 O Zn '
_cod_database_code               4024682