Bis{μ-2,2'-[(butane-2,3-diylidene)bis(azanylylidene)]dibenzenethiolato}dizinc(II)‒dimethyl sulfoxide‒methanol (2/0.18/0.82)
Luck, Rudy L.; Olds, Travis A.; Zeller, Matthias; Acta Crystallographica Section C 69 (2013) 1116–1119; doi:10.1107/S0108270113023524

data_2019195
_publ_section_title
;
 Bis{\m-2,2'-[(butane-2,3-diylidene)bis(azanylylidene)]dibenzenethiolato}dizinc(II)--dimethyl
 sulfoxide--methanol (2/0.18/0.82)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1116
_journal_page_last               1119
_journal_paper_doi               10.1107/S0108270113023524
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Zn2 (C16 H14 N2 S2)2]2, 0.18C2 H6 O S, 0.82C H4 O'
_chemical_formula_moiety
'2(C32 H28 N4 S4 Zn2), 0.18(C2 H6 O S), 0.82(C H4 O)'
_chemical_formula_sum            'C65.18 H60.36 N8 O S8.18 Zn4'
_chemical_formula_weight         1495.4
_chemical_name_common
;Bis(diacetyl)bis(2-mercaptoanil)zinc(II)--dimethyl sulfoxide--methanol
(2/0.18/0.82)
;
_chemical_name_systematic
'Bis{\m-2,2'-[(butane-2,3-diylidene)bis(azanylylidene)]dibenzenethiolato}dizinc(II)--dimethyl sulfoxide--methanol (2/0.18/0.82)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.254(5)
_cell_angle_beta                 91.897(6)
_cell_angle_gamma                110.427(5)
_cell_formula_units_Z            2
_cell_length_a                   11.757(4)
_cell_length_b                   16.145(6)
_cell_length_c                   17.376(6)
_cell_measurement_reflns_used    5099
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2803
_cell_measurement_theta_min      2.1969
_cell_volume                     3084.6(19)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SADABS</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  '<i>SHELXL-2013</i> (Sheldrick, 2013)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37532
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28.407
_diffrn_reflns_theta_min         1.739
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       plate
_exptl_crystal_F_000             1532.7
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.813
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         15164
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+12.0817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                10524
_reflns_number_total             15164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3509.cif
_cod_data_source_block           I
_cod_database_code               2019195
_shelx_hkl_checksum              63319
_shelx_res_checksum              8372
_shelxl_version_number           .2013