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_7062081
_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         'C34 H40 N2 O2 S2 Zn'
_chemical_formula_sum            'C34 H40 N2 O2 S2 Zn'
_chemical_formula_weight         638.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.7636(15)
_cell_angle_beta                 100.6798(15)
_cell_angle_gamma                108.6343(14)
_cell_formula_units_Z            2
_cell_length_a                   10.1752(4)
_cell_length_b                   11.3986(4)
_cell_length_c                   15.2282(5)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.28
_cell_volume                     1614.65(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21186
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+1.1726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4993
_reflns_number_total             5665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03982f2.cif
_cod_data_source_block           l10zn
_cod_depositor_comments
'Adding full bibliography for 7062081--7062082.cif.'
_cod_database_code               7062081
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              22940