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_7048861
_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            'C16 H14 Cl2 Cu N8 O8'
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2019-01-14 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
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_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         24.999
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       prism
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0250
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+1.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1595
_reflns_number_total             1819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04816a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7048860--7048863.cif.'
_cod_database_code               7048861
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.749
_shelx_res_checksum              3243