Diverse self-assembly from predesigned conformationally flexible pentanuclear clusters observed in a ternary copper(II)-triazolate-sulfoisophthalate system: synthesis, structure, and magnetism.
Yang, En-Cui; Zhang, Yuan-Yuan; Liu, Zhong-Yi; Zhao, Xiao-Jun; Inorganic chemistry 53 (2014) 327–335; doi:10.1021/ic402280p

data_4337588
_publ_section_title
;
 Diverse self-assembly from predesigned conformationally flexible
 pentanuclear clusters observed in a ternary
 copper(II)-triazolate-sulfoisophthalate system: synthesis, structure, and
 magnetism.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              327
_journal_page_last               335
_journal_paper_doi               10.1021/ic402280p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C72 H82 Cu20 N60 O47 S4'
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_chemical_name_systematic
; 
 ? 
;
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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; 
The unit cell contains 3 water molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON. 
;
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ic402280p_si_002.cif
_cod_data_source_block           n130409c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6290.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337588