A novel symmetrical mononuclear zinc complex: synthesis, crystal structure, Hirshfeld surface analysis, DFT calculations, and application in a supercapacitor electrode
Lakhdari-Idir, Houria; Ait Ramdane-Terbouche, Chafia; Terbouche, Achour; Ait Kaci Azzou, Katia; Ait Ramdane, Khaled; Roisnel, Thierry; Aoulmi, Fodil; Manseri, Amar; Hauchard, Didier; New Journal of Chemistry 48 (2024) 16344–16358; doi:10.1039/D4NJ02698E

data_7063437
_publ_section_title
;
 A novel symmetrical mononuclear zinc complex: synthesis, crystal
 structure, Hirshfeld surface analysis, DFT calculations, and application
 in a supercapacitor electrode
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16344
_journal_page_last               16358
_journal_paper_doi               10.1039/D4NJ02698E
_journal_volume                  48
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H26 O10 S2 Zn'
_chemical_formula_sum            'C20 H26 O10 S2 Zn'
_chemical_formula_weight         555.90
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-02-22 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.734(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3224(5)
_cell_length_b                   6.2518(2)
_cell_length_c                   16.4528(6)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4584
_cell_measurement_theta_min      2.4778
_cell_measurement_wavelength     0.710730
_cell_volume                     1163.29(8)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0871632
_diffrn_orient_matrix_UB_12      0.0062691
_diffrn_orient_matrix_UB_13      0.0071471
_diffrn_orient_matrix_UB_21      0.0127280
_diffrn_orient_matrix_UB_22      0.1115766
_diffrn_orient_matrix_UB_23      0.0429818
_diffrn_orient_matrix_UB_31      -0.0076614
_diffrn_orient_matrix_UB_32      0.1140421
_diffrn_orient_matrix_UB_33      -0.0424455
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13634
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.479
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.6306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                2514
_reflns_number_total             2653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nj02698e2.cif
_cod_data_source_block           AT23_ZnLAH
_cod_depositor_comments          'Adding full bibliography for 7063437.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063437
_shelx_res_checksum              58558
_shelx_hkl_checksum              52545