Mononuclear Zn(ii) compounds supported by iminophenolate proligands binding in the bidentate (N, O) and tridentate (N, O, S) coordination mode: synthesis, characterization and polymerization studies
Roy, Sourav Singha; Sarkar, Sriparna; Antharjanam, P. K. Sudhadevi; Chakraborty, Debashis; New Journal of Chemistry 47 (2023) 635–652; doi:10.1039/D2NJ03982F

data_7062082
_publ_section_title
;
 Mononuclear Zn(ii) compounds supported by iminophenolate proligands
 binding in the bidentate (N, O) and tridentate (N, O, S) coordination
 mode: synthesis, characterization and polymerization studies
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              635
_journal_page_last               652
_journal_paper_doi               10.1039/D2NJ03982F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C24 H18 Cl2 N2 O2 S2 Zn'
_chemical_formula_sum            'C24 H18 Cl2 N2 O2 S2 Zn'
_chemical_formula_weight         566.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-25 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.010(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.809(12)
_cell_length_b                   4.548(2)
_cell_length_c                   13.993(7)
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      3.64
_cell_volume                     1159.1(10)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7152
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_min         3.639
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2063
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0692P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                1823
_reflns_number_total             2063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03982f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7062081--7062082.cif.'
_cod_original_cell_volume        1159.2(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7062082
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              30690