Crystal structure and DFT study of a zinc xanthate complex
Qadir, Adnan M.; Kansiz, Sevgi; Dege, Necmi; Rosair, Georgina M.; Fritsky, Igor O.; Acta Crystallographica Section E 75 (2019) 1582–1585; doi:10.1107/S2056989019013148

data_2243136
_publ_section_title
;
 Crystal structure and DFT study of a zinc xanthate complex
;
_journal_coeditor_code           LH5921
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1582
_journal_page_last               1585
_journal_paper_doi               10.1107/S2056989019013148
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn (C4 H7 O2 S2)2 (C6 H16 N2)], 0.5C3 H6 O'
_chemical_formula_moiety         'C14 H30 N2 O4 S4 Zn, 0.5(C3 H6 O)'
_chemical_formula_sum            'C15.5 H33 N2 O4.5 S4 Zn'
_chemical_formula_weight         513.05
_chemical_name_systematic
;
Bis(2-methoxyethyl
xanthato-\k<i>S</i>)(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-\
tetramethylethylenediamine-\k^2^<i>N</i>,<i>N</i>')zinc(II)
acetone hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.304(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.604(3)
_cell_length_b                   22.785(6)
_cell_length_c                   11.374(3)
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.244
_cell_measurement_theta_min      2.382
_cell_volume                     2388.8(12)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35197
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.617
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0570P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                3870
_reflns_number_total             5276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5921sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2389.0(12)
_cod_database_code               2243136
_shelx_estimated_absorpt_t_min   0.509
_shelx_estimated_absorpt_t_max   0.921
_shelx_hkl_checksum              18223
_shelx_res_checksum              89110
_cod_database_fobs_code 2243136