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_2020694
_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 (C6 H5 O3 S) (C5 H7 N3 S2)2] (C6 H5 O3 S), C H4 O, H2 O'
_chemical_formula_moiety
'C16 H19 Cu2 N6 O3 S5 +, C6 H5 O3 S -, C H4 O, H2 O'
_chemical_formula_sum            'C23 H30 Cu2 N6 O8 S6'
_chemical_formula_weight         837.97
_chemical_name_systematic
;\m-Benzenesulfonato-bis{\m-5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine}dicopper(I) benzenesulfonate methanol
monosolvate monohydrate
;
_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
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 117.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.944(4)
_cell_length_b                   16.587(5)
_cell_length_c                   14.658(4)
_cell_measurement_reflns_used    10457
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      77.5500
_cell_measurement_theta_min      3.3540
_cell_volume                     3210.7(18)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16595
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         78.026
_diffrn_reflns_theta_min         3.347
_exptl_absorpt_coefficient_mu    5.770
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.166
_refine_diff_density_max         1.027
_refine_diff_density_min         -1.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0573
_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^)+(0.1080P)^2^+2.1440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                6073
_reflns_number_total             6741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3225sup1.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 2020689--2020694.cif.'
_cod_original_cell_volume        3210.7(17)
_cod_database_code               2020694
_cod_database_fobs_code          2020694
_shelx_hkl_checksum              49025
_shelx_res_checksum              41024