Oxidative ring closure and metal triggered ring opening: syntheses of macrocyclic and linear hexapyrroles.
Zhang, Kai; Wei, Pingchun; Li, Xin; Ågren, Hans; Xie, Yongshu; Organic letters 16 (2014) 6354–6357; doi:10.1021/ol503132r

data_1518424
_publ_section_title
;
 Oxidative ring closure and metal triggered ring opening: syntheses of
 macrocyclic and linear hexapyrroles.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6354
_journal_page_last               6357
_journal_paper_doi               10.1021/ol503132r
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C61 H19 Cu F25 N6 O2'
_chemical_formula_weight         1406.36
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                118.146(3)
_cell_formula_units_Z            2
_cell_length_a                   15.0400(13)
_cell_length_b                   15.1401(14)
_cell_length_c                   16.0989(15)
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_cell_measurement_theta_max      41.3530
_cell_measurement_theta_min      4.9280
_cell_volume                     3108.1(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        66.05
_diffrn_reflns_theta_max         66.05
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.8057
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1394
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_platon_squeeze_details
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2737
_reflns_number_gt                2531
_reflns_number_total             10726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol503132r_si_004.cif
_cod_data_source_block           140203b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 1518423--1518425.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518424