An easy synthetic approach to pyridoporphyrins by domino reactions.
Alonso, Cristina M. A.; Serra, Vanda I. V.; Neves, Maria G. P. M. S.; Tomé, Augusto C; Silva, Artur M. S.; Paz, Filipe A. A.; Cavaleiro, José A S; Organic letters 9 (2007) 2305–2308; doi:10.1021/ol070601w

data_1505399
_publ_section_title
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 An easy synthetic approach to pyridoporphyrins by domino reactions.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2305
_journal_page_last               2308
_journal_paper_doi               10.1021/ol070601w
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C76 H83 N5 Ni O4'
_chemical_formula_sum            'C76 H83 N5 Ni O4'
_chemical_formula_weight         1189.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '12 January 2007'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                98.059(2)
_cell_angle_beta                 94.078(2)
_cell_angle_gamma                106.160(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2502(3)
_cell_length_b                   13.2372(3)
_cell_length_c                   23.0320(7)
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    180(2)
_cell_volume                     3239.95(16)
_computing_cell_refinement       'BRUKER APEX2 (2006)'
_computing_data_collection       'BRUKER APEX2 (2006)'
_computing_data_reduction        'BRUKER SAINT+ (1997-2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Bruker 2001)'
_computing_structure_refinement  'SHELXTL (Bruker 2001)'
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18447
_diffrn_reflns_theta_full        54.05
_diffrn_reflns_theta_max         54.05
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.18
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_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.668
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7128
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_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+3.3912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2096
_reflns_number_gt                4894
_reflns_number_total             7128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol070601wsi20070313_121716.cif
_cod_data_source_block           8
_cod_depositor_comments
;
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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3239.94(15)
_cod_database_code               1505399