endo- versus exo-Cyclic coordination in copper complexes with methylthiazolylcarboxylate tacn derivatives.
Guillou, Amaury; Lima, Luís M P; Esteban-Gómez, David; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8740–8755; doi:10.1039/c9dt01366k

data_7700023
_publ_section_title
;
 endo- versus exo-Cyclic coordination in copper complexes with
 methylthiazolylcarboxylate tacn derivatives.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8740
_journal_page_last               8755
_journal_paper_doi               10.1039/c9dt01366k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
;
        C21 H22 Cu N6 O6 S3, 4(H2 O)
;
_chemical_formula_sum            'C21 H30 Cu N6 O10 S3'
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;
2019-03-07 deposited with the CCDC.    2019-05-17 downloaded from the CCDC.
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
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        Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            'light green'
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_exptl_crystal_description       'prism (fragment), axis [0 0 1]'
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'from aqueous solution at room temperature,by slow evaporation of water'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.1381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            c9dt01366k2.cif
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_cod_depositor_comments
;Adding full bibliography for 7700023--7700025.cif.

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        1361.62(10)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7700023