Two Complementary Routes to 7-Substituted Chlorins. Partial Mimics of Chlorophyll b
Chinnasamy Muthiah; Marcin Ptaszek; Tien M. Nguyen; Kyle M. Flack; Jonathan S. Lindsey; Journal of Organic Chemistry 72 (2007) 7736–7749; doi:10.1021/jo701500d

data_4024209
_publ_contact_author_email       jlindsey@ncsu.edu
_publ_contact_author_fax         919-513-2830
_publ_contact_author_name        'Jonathan S. Lindsey'
_publ_contact_author_phone       919-515-6406
_publ_section_title
;
 Two Complementary Routes to 7-Substituted Chlorins.
 Partial Mimics of Chlorophyll b
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7736
_journal_page_last               7749
_journal_paper_doi               10.1021/jo701500d
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C30 H24 Br Cl3 N4 Zn '
_chemical_formula_sum            'C30 H24 Br Cl3 N4 Zn'
_chemical_formula_weight         692.18
_chemical_name_systematic        ZnC-Br7T10
_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                76.1630(19)
_cell_angle_beta                 77.145(2)
_cell_angle_gamma                78.0220(18)
_cell_formula_units_Z            2
_cell_length_a                   9.7091(4)
_cell_length_b                   9.8972(3)
_cell_length_c                   15.0704(5)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    110
_cell_measurement_theta_max      33.44
_cell_measurement_theta_min      2.37
_cell_volume                     1352.55(8)
_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 0.96
_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  0.037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67870
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    2.72
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       plate
_exptl_crystal_F_000             697.37
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8914
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+0.0004F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.043
_refine_ls_wR_factor_ref         0.042
_reflns_number_gt                8919
_reflns_number_total             11398
_reflns_threshold_expression     'Inet > 1.0\s(Inet)'
_cod_data_source_file            jo701500d-File002.cif
_cod_data_source_block           x07087
_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
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_cod_original_formula_sum        'C30 H24 Br Cl3 N4 Zn '
_cod_database_code               4024209