Monopicolinate Cyclen and Cyclam Derivatives for Stable Copper(II) Complexation
Luís M. P. Lima; David Esteban-Gómez; Rita Delgado; Carlos Platas-Iglesias; Raphaël Tripier; Inorganic Chemistry 51 (2012) 6916–6927; doi:10.1021/ic300784v

data_4329546
_publ_contact_author_address
;
Laboratoire de chimie,
electrochimie moleculaire et chimie analytique (UMR 6521)
Universite de Bretagne occidentale
6, avenue Victor Le Gorgeu
CS 93837
F-29238 BREST cedex 3
FRANCE 
;
_publ_contact_author_email       raphael.tripier@univ-brest.fr
_publ_contact_author_name        'Tripier, Raphael'
_publ_section_title
;
 Monopicolinate Cyclen and Cyclam Derivatives for Stable Copper(II)
 Complexation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6916
_journal_page_last               6927
_journal_paper_doi               10.1021/ic300784v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
;
        C18 H26 N5 O2 1+, I 1-, 2(H2 O)
;
_chemical_formula_sum            'C18 H30 I N5 O4'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_measurement_temperature    170(2)
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        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
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        CrysAlis CCD, Oxford Diffraction Ltd.,
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        (compiled Nov  6 2009,16:24:50)
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        CrysAlis RED, Oxford Diffraction Ltd.,
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;
  1 omega  -54.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000    0.0000 115

  2 omega  -54.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000   90.0000 115

  3 omega  -54.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000  180.0000 115

  4 omega  -54.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -79.0000  270.0000 115

  5 omega  -38.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000  -79.0000    0.0000 138

  6 omega  -38.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000  -79.0000   90.0000 138

  7 omega  -38.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000  -79.0000  180.0000 138

  8 omega  -38.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000  -79.0000  270.0000 138
;
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_diffrn_reflns_number            41732
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        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       'prism, axis [1 0 0]'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.13
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
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_reflns_number_gt                5235
_reflns_number_total             6564
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_cod_data_source_file            ic300784v_si_002_1.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4329546