Fluorescent zinc(II) thione and selone complexes for light-emitting applications.
Mandal, Suman; Lahkar, Bikash; Muduli, Gopendra; Rawat, Arushi; Sahu, Abhilash; Tsutsumi, Osamu; Prabusankar, Ganesan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1384–1392; doi:10.1039/d4dt02924k

data_7717731
_publ_section_title
;
 Fluorescent zinc(II) thione and selone complexes for light-emitting
 applications.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1384
_journal_page_last               1392
_journal_paper_doi               10.1039/d4dt02924k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H40 I2 N4 S2 Zn'
_chemical_formula_sum            'C42 H40 I2 N4 S2 Zn'
_chemical_formula_weight         984.07
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.777(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1471(17)
_cell_length_b                   18.739(3)
_cell_length_c                   22.137(4)
_cell_measurement_reflns_used    1688
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.11
_cell_measurement_theta_min      2.30
_cell_volume                     4160.0(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  0.1543
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            148885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.351
_diffrn_reflns_theta_min         1.862
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0339P)^2^+4.6072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5740
_reflns_number_total             9316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02924k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7717729--7717732.cif.'
_cod_database_code               7717731
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.719
_shelx_estimated_absorpt_t_min   0.666
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C42(H42), C38(H38)
1.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C23(H23A,H23B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C41(H41), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36)
1.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              76046
_shelx_hkl_checksum              70229
_olex2_submission_special_instructions 'No special instructions were received'