Synthesis of a pyridine-fused porphyrinoid: oxopyridochlorin.
Tokuji, Sumito; Takahashi, Yuji; Shinmori, Hideyuki; Shinokubo, Hiroshi; Osuka, Atsuhiro; Chemical communications (Cambridge, England) 34 (2009) 1028–1030; doi:10.1039/b819284g

data_7104221
_publ_section_title
;
 Synthesis of a pyridine-fused porphyrinoid: oxopyridochlorin.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1028
_journal_page_last               1030
_journal_paper_doi               10.1039/b819284g
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C78 H87 N5 O3 Zn'
_chemical_formula_weight         1207.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                87.34(6)
_cell_angle_beta                 85.64(6)
_cell_angle_gamma                74.93(6)
_cell_formula_units_Z            2
_cell_length_a                   10.549(15)
_cell_length_b                   16.88(3)
_cell_length_c                   20.16(3)
_cell_measurement_reflns_used    3901
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      3.2
_cell_volume                     3455(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32995
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.7374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.658
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         14994
_refine_ls_number_restraints     1470
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+4.7451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                11672
_reflns_number_total             14994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819284g.txt
_cod_data_source_block           shelxl3
_cod_database_code               7104221