Bis(N,N-diethyldithiocarbamato-κ2S,S')(3-hydroxypyridine-κN)zinc and bis[N-(2-hydroxyethyl)-N-methyldithiocarbamato-κ2S,S'](3-hydroxypyridine-κN)zinc: crystal structures and Hirshfeld surface analysis
Jotani, Mukesh M.; Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T.; Acta Crystallographica, Section E: Crystallographic Communications 72 (2016) 1700–1709; doi:10.1107/S205698901601728X

data_2022631
_publ_section_title
;
 Bis(N,N-diethyldithiocarbamato-\k2S,S')(3-hydroxypyridine-\kN)zinc and
 bis[N-(2-hydroxyethyl)-N-methyldithiocarbamato-\k2S,S'](3-hydroxypyridine-\kN)zinc:
 crystal structures and Hirshfeld surface analysis
;
_journal_coden_ASTM              ACSECI
_journal_coeditor_code           HB7628
_journal_issue                   12
_journal_name_full
;
 Acta Crystallographica, Section E: Crystallographic Communications
;
_journal_page_first              1700
_journal_page_last               1709
_journal_paper_doi               10.1107/S205698901601728X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C4 H8 N O S2)2 (C5 H5 N O)]'
_chemical_formula_moiety         'C13 H21 N3 O3 S4 Zn'
_chemical_formula_sum            'C13 H21 N3 O3 S4 Zn'
_chemical_formula_weight         460.94
_chemical_name_systematic
Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-methyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>'](3-hydroxypyridine-\k<i>N</i>)zinc
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.154(4)
_cell_angle_beta                 106.989(4)
_cell_angle_gamma                93.466(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8645(19)
_cell_length_b                   9.956(2)
_cell_length_c                   11.473(3)
_cell_measurement_reflns_used    4145
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.57
_cell_measurement_theta_min      2.49
_cell_volume                     938.6(4)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_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      98(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku AFC12\k/SATURN724'
_diffrn_measurement_method       \w
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6836
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.423
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       slab
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0370P)^2^+0.6872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                4133
_reflns_number_total             4249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7628sup1_II.cif
_cod_data_source_block           II
_cod_database_code               2022631
_publcif_datablock.id            {da9ee6d5-6e6c-4a13-80c9-1434e53164c0}
_shelx_shelxl_version_number     2014/7
_iucr_geom_hbonds_special_details
;
Cg1 is the centroid of the (Zn,S3,S4,C5) chelate ring.
;
_shelx_estimated_absorpt_t_min   0.560
_shelx_estimated_absorpt_t_max   0.666
_shelx_res_checksum              55452
_shelx_hkl_checksum              78057
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_database_fobs_code 2022631