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_2020690
_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 (C6 H9 N3 S)2]'
_chemical_formula_moiety         'C12 H18 Cu2 N8 O6 S2'
_chemical_formula_sum            'C12 H18 Cu2 N8 O6 S2'
_chemical_formula_weight         561.54
_chemical_name_systematic
Bis[\m-5-methyl-<i>N</i>-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine]bis[nitratocopper(I)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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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;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
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_cell_length_a                   7.235(3)
_cell_length_b                   7.548(3)
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_cell_measurement_reflns_used    3143
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_cell_measurement_theta_min      3.1006
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
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CrysAlis PRO (Rigaku OD, 2015)
;
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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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;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Onyx'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_min         3.101
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;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_size_mid          0.206
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         8459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0343
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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^)+(0.0610P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                6900
_reflns_number_total             8459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3225sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2020689--2020694.cif.'
_cod_database_code               2020690
_cod_database_fobs_code          2020690
_shelx_hkl_checksum              60083
_shelx_res_checksum              23784