Crystal structure of (4,4'-bipyridyl-κ<i>N</i>)bis-[<i>N</i>-(2-hydroxy-ethyl)-<i>N</i>-iso-propyl-dithio-carbamato-κ<sup>2</sup><i>S</i>,<i>S</i>']zinc(II)-4,4'-bipyridyl (2/1) and its isostructural cadmium(II) analogue.
Tan, Yee Seng; Tiekink, Edward R. T.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1642–1646; doi:10.1107/S2056989017014396

data_2311467
_publ_section_title
;
 Crystal structure of
 (4,4'-bipyridyl-\k<i>N</i>)bis-[<i>N</i>-(2-hydroxy-ethyl)-<i>N</i>-iso-propyl-dithio-carbamato-\k<sup>2</sup><i>S</i>,<i>S</i>']zinc(II)-4,4'-bipyridyl
 (2/1) and its isostructural cadmium(II) analogue.
;
_journal_coeditor_code           HB7712
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1642
_journal_page_last               1646
_journal_paper_doi               10.1107/S2056989017014396
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
;
[Zn (C6 H12 N O S2)2 (C10 H8 N2)], 0.5C10 H8 N2
;
_chemical_formula_moiety         'C22 H32 N4 O2 S4 Zn, 0.5(C10 H8 N2)'
_chemical_formula_sum            'C27 H36 N5 O2 S4 Zn'
_chemical_formula_weight         656.22
_chemical_name_systematic
'(4,4'-Bipyridyl-\k<i>N</i>)bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']zinc(II)--4,4'-bipyridyl (2/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.418(5)
_cell_length_b                   11.501(2)
_cell_length_c                   25.094(5)
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2085
_cell_measurement_theta_min      2.2713
_cell_volume                     6235(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2  (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31204
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.006
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7738
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                5204
_reflns_number_total             7738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7712sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311467
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              41186
_shelx_res_checksum              59033