Copper(ii) self-assembled clusters of bis((pyridin-2-yl)-1,2,4-triazol-3-yl)alkanes. Unusual rearrangement of ligands under reaction conditions.
Gusev, Alexey; Nemec, Ivan; Herchel, Radovan; Shul'gin, Victor; Ryush, Irina; Kiskin, Michail; Efimov, Nickolay; Ugolkova, Elena; Minin, Vadim; Lyssenko, Konstantin; Eremenko, Igor; Linert, Wolfgang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3052–3060; doi:10.1039/c8dt04816a

data_7048863
_publ_section_title
;
 Copper(ii) self-assembled clusters of
 bis((pyridin-2-yl)-1,2,4-triazol-3-yl)alkanes. Unusual rearrangement of
 ligands under reaction conditions.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3052
_journal_page_last               3060
_journal_paper_doi               10.1039/c8dt04816a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C72 H70 Cl Cu3 N30 Na2 O16'
_chemical_formula_weight         1883.63
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2019-01-31 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
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_cell_volume                     4472.2(15)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            25974
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            green
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_exptl_crystal_description       prismatic
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_refine_ls_restrained_S_all      0.719
_refine_ls_R_factor_all          0.2127
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4410
_reflns_number_total             14633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04816a2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048860--7048863.cif.
;
_cod_original_cell_volume        4472.5(16)
_cod_database_code               7048863
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79045
_shelx_fab_checksum              26475