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_7104220
_publ_section_title
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 Synthesis of a pyridine-fused porphyrinoid: oxopyridochlorin.
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_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_moiety         'C76 H79 N5 Ni O, 3(C2 H4 Cl2)'
_chemical_formula_sum            'C82 H91 Cl6 N5 Ni O'
_chemical_formula_weight         1434.01
_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                73.134(11)
_cell_angle_beta                 82.737(12)
_cell_angle_gamma                69.420(11)
_cell_formula_units_Z            2
_cell_length_a                   15.341(5)
_cell_length_b                   15.957(6)
_cell_length_c                   17.625(5)
_cell_measurement_reflns_used    25328
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3864(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29611
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            greem
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         13165
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+15.9713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2782
_reflns_number_gt                9486
_reflns_number_total             13165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819284g.txt
_cod_data_source_block           shelxl2
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7104220