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_4329550
_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
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 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
;
        (C17 H28 Cu N5 O2 1+)2, (Cl 1-)2, 3(H2 O)
;
_chemical_formula_sum            'C34 H62 Cl2 Cu2 N10 O7'
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_symmetry_space_group_name_Hall  '-C 2yc'
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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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_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
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        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        PARST (Nardelli, 1999)
        enCIFer (Allen et al., 2004)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_full 0.995
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_diffrn_orient_matrix_UB_11      -0.0007763821
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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            'light violet'
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;
        rectangular blade // (1 0 0), [0 1 0]
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_exptl_crystal_F_000             1936
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_refine_ls_number_parameters     258
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_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                3460
_reflns_number_total             4946
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic300784v_si_002_5.cif
_cod_data_source_block           rtcul2_h2o-a
_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_cell_volume        3999.3(5)
_cod_original_sg_symbol_Hall     -C2yc
_cod_database_code               4329550