Bis{<i>N</i>'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study
Tan, Ming Yueh; Kwong, Huey Chong; Crouse, Karen A.; Ravoof, Thahira B. S. A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 77 (2021) 839–846; doi:10.1107/S2056989021007398

data_2243881
_publ_section_title
;
 Bis{<i>N</i>'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylcarbamimidothioato}zinc(II):
 crystal structure, Hirshfeld surface analysis and computational study
;
_journal_coeditor_code           MW2178
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              839
_journal_page_last               846
_journal_paper_doi               10.1107/S2056989021007398
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Zn (C22 H17 N4 O2 S1)2]'
_chemical_formula_moiety         'C44 H34 N8 O4 S2 Zn'
_chemical_formula_sum            'C44 H34 N8 O4 S2 Zn'
_chemical_formula_weight         868.28
_chemical_name_systematic
Bis{<i>N</i>'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylcarbamimidothioato}zinc(II)
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.841(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4029(4)
_cell_length_b                   15.8310(4)
_cell_length_c                   19.6257(6)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7873
_cell_measurement_theta_min      2.1871
_cell_volume                     3964.0(2)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17644
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.851
_diffrn_reflns_theta_min         2.192
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8932
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0322P)^2^+1.7875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                7199
_reflns_number_total             8932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2178sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243881
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.912
_shelx_hkl_checksum              59480
_shelx_res_checksum              49566
_cod_database_fobs_code 2243881