Towards dipyrrins: oxidation and metalation of acyclic and macrocyclic Schiff-base dipyrromethanes.
Pankhurst, James R.; Cadenbach, Thomas; Betz, Daniel; Finn, Colin; Love, Jason B.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2066–2070; doi:10.1039/c4dt03592e

data_7033568
_publ_section_title
;
 Towards dipyrrins: oxidation and metalation of acyclic and macrocyclic
 Schiff-base dipyrromethanes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2066
_journal_page_last               2070
_journal_paper_doi               10.1039/c4dt03592e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C25 H25 F5 N4'
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_space_group_name_Hall           '-P 1'
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;
2014-12-11 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.393(7)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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_computing_molecular_graphics
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Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX (Sheldrick, SHELX-2014)'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0651
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_point_group_measured_fraction_max 0.893
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_exptl_absorpt_coefficient_mu    0.105
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_max          0.4295
_exptl_crystal_size_mid          0.1997
_exptl_crystal_size_min          0.0731
_refine_diff_density_max         0.263
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14436
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.1404
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+4.2732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9136
_reflns_number_total             14436
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7033567--7033574.cif.'
_cod_database_code               7033568
_shelxl_version_number           2014-3
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