Crystal structure and Hirshfeld surface analysis of a zinc xanthate complex containing the 2,2'-bipyridine ligand
Qadir, Adnan M.; Kansiz, Sevgi; Rosair, Georgina M.; Dege, Necmi; Safyanova, Inna S.; Acta Crystallographica Section E 75 (2019) 1857–1860; doi:10.1107/S2056989019014968

data_2243198
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a zinc xanthate
 complex containing the 2,2'-bipyridine ligand
;
_journal_coeditor_code           LH5934
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1857
_journal_page_last               1860
_journal_paper_doi               10.1107/S2056989019014968
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn (C4 H7 O2 S2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C18 H22 N2 O4 S4 Zn'
_chemical_formula_sum            'C18 H22 N2 O4 S4 Zn'
_chemical_formula_weight         523.98
_chemical_name_systematic
;(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(2-methoxyethyl
xanthato-\k<i>S</i>)zinc(II)
;
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.348(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.869(4)
_cell_length_b                   8.3212(12)
_cell_length_c                   12.5627(19)
_cell_measurement_reflns_used    2844
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.346
_cell_measurement_theta_min      2.945
_cell_volume                     2160.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (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, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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  0.0614
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11173
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.050
_diffrn_reflns_theta_min         2.639
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.545
_refine_diff_density_min         -1.003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2119
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.427
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0865
_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^)+39.0236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                1954
_reflns_number_total             2119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5934sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243198
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.941
_shelx_hkl_checksum              3519
_shelx_res_checksum              19572
_cod_database_fobs_code 2243198