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_7033571
_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         'C62 H34 F10 N8, 4 C1 H3 O1 H1, H2 O'
_chemical_formula_sum            'C66 H52 F10 N8 O5'
_chemical_formula_weight         1227.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2014-12-11 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                107.163(5)
_cell_angle_beta                 98.360(4)
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_cell_formula_units_Z            2
_cell_length_a                   13.5433(7)
_cell_length_b                   14.8529(9)
_cell_length_c                   17.1922(7)
_cell_measurement_reflns_used    4222
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      51.2630
_cell_measurement_theta_min      3.8330
_cell_volume                     3020.3(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_limit_h_min       -13
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_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.3512
_exptl_crystal_size_mid          0.0378
_exptl_crystal_size_min          0.0262
_refine_diff_density_max         0.622
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6323
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1361
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1134P)^2^+3.2336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3782
_reflns_number_total             6323
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7033567--7033574.cif.'
_cod_database_code               7033571
_shelxl_version_number           2014-3
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