Ligand-forced dimerization of copper(I)–olefin complexes bearing a 1,3,4-thiadiazole core
Ardan, Bohdan; Kinzhybalo, Vasyl; Slyvka, Yurii; Shyyka, Olga; Luk`yanov, Mykhaylo; Lis, Tadeusz; Mys`kiv, Marian; Acta Crystallographica Section C 73 (2017) 36–46; doi:10.1107/S2053229616018751

data_2020692
_publ_section_title
;
 Ligand-forced dimerization of copper(I)--olefin complexes bearing a
 1,3,4-thiadiazole core
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              36
_journal_page_last               46
_journal_paper_doi               10.1107/S2053229616018751
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu2 (N O3)2 (C5 H7 N3 S2)2 (H2 O)]'
_chemical_formula_moiety         'C10 H16 Cu2 N8 O7 S4'
_chemical_formula_sum            'C10 H16 Cu2 N8 O7 S4'
_chemical_formula_weight         615.63
_chemical_name_systematic
\m-Aqua-bis{\m-5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine}bis[nitratocopper(I)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
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_cell_length_b                   18.780(5)
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
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CrysAlis PRO (Rigaku OD, 2015)
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_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
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_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Rigaku Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0372
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         32.317
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_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            'clear colourless'
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_refine_ls_number_reflns         6647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
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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^)+(0.0460P)^2^+0.3070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4618
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3225sup1.cif
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_cod_depositor_comments
'Adding full bibliography for 2020689--2020694.cif.'
_cod_database_code               2020692
_cod_database_fobs_code          2020692
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.732
_shelx_hkl_checksum              59599
_shelx_res_checksum              16858