The importance of spodium bonds, H-bonds and π-stacking interactions in the solid state structures of four zinc complexes with tetradentate secondary diamine ligands
Middya, Puspendu; Karmakar, Mainak; Gomila, Rosa M.; Drew, Michael G. B.; Frontera, Antonio; Chattopadhyay, Shouvik; New Journal of Chemistry 47 (2023) 9346–9363; doi:10.1039/D2NJ05490F

data_7062409
_publ_section_title
;
 The importance of spodium bonds, H-bonds and \p-stacking interactions in
 the solid state structures of four zinc complexes with tetradentate
 secondary diamine ligands
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9346
_journal_page_last               9363
_journal_paper_doi               10.1039/D2NJ05490F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C41 H52 Cl4 N8 O8 S0.64 Zn3'
_chemical_formula_weight         1143.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-03-30 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.960(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   20.274(2)
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_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.152
_cell_measurement_theta_min      1.815
_cell_volume                     4994.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
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_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_max       24
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.152
_diffrn_reflns_theta_max         25.152
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_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             2345
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_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.523
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+4.9506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7088
_reflns_number_total             8947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05490f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7062406--7062409.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062409
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              67006