Regioselective Internal Carbonylation of the 2-Aza-21-carbaporphyrin: Access to Configurationally Stable Chiral Porphyrinoids.
Liu, Bin; Li, Xiaofang; Maciołek, Justyna; Stępień, Marcin; Chmielewski, Piotr J; The Journal of organic chemistry 79 (2014) 3129–3139; doi:10.1021/jo500272t

data_4029243
_publ_section_title
;
 Regioselective Internal Carbonylation of the 2-Aza-21-carbaporphyrin:
 Access to Configurationally Stable Chiral Porphyrinoids.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3129
_journal_page_last               3139
_journal_paper_doi               10.1021/jo500272t
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C49 H34 N4 O, C O'
_chemical_formula_sum            'C50 H34 N4 O2'
_chemical_formula_weight         722.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_angle_alpha                90.00
_cell_angle_beta                 94.180(8)
_cell_angle_gamma                90.00
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_cell_length_a                   14.6447(15)
_cell_length_b                   8.4919(7)
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_cell_measurement_temperature    100(2)
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_cell_volume                     1914.8(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6182
_diffrn_reflns_theta_full        65.61
_diffrn_reflns_theta_max         65.61
_diffrn_reflns_theta_min         5.75
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_diff_density_max         0.431
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_refine_ls_number_reflns         3184
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_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0838
_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^)+(0.1000P)^2^+2.5504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2374
_reflns_number_gt                2327
_reflns_number_total             3184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500272t_si_001.cif
_cod_data_source_block           yxy130810-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12971/cifs/4029243.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4029243