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_7717732
_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         'C41.5 H38.5 Cl2 N4 Se2 Zn, C2 H3 N'
_chemical_formula_sum            'C43.5 H41.5 Cl2 N5 Se2 Zn'
_chemical_formula_weight         928.567
_chemical_name_systematic        L6SeZnCl2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_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                78.137(14)
_cell_angle_beta                 76.450(14)
_cell_angle_gamma                74.168(14)
_cell_formula_units_Z            2
_cell_length_a                   9.833(4)
_cell_length_b                   12.903(5)
_cell_length_c                   18.383(8)
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.19
_cell_volume                     2156.3(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9936
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41203
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9936
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1135 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8126.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       plate
_exptl_crystal_F_000             940.647
_exptl_crystal_preparation       Methanol
_exptl_crystal_recrystallization_method Methanol
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.6936
_refine_diff_density_min         -0.4552
_refine_diff_density_rms         0.0988
_refine_ls_d_res_high            0.7950
_refine_ls_d_res_low             9.4308
_refine_ls_goodness_of_fit_ref   1.0150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0150
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.9701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                6447
_reflns_number_total             8945
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02924k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7717729--7717732.cif.'
_cod_database_code               7717732
_olex2_refinement_description
;
1. Others
 Fixed Sof: C20(0.75) H20a(0.75) H20b(0.75) H20c(0.75) C21(0.75) H21a(0.75)
 H21b(0.75) H21c(0.75)
2.a Ternary CH refined with riding coordinates:
 C40(H40), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b), C4(H4a,H4b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C28(H28), C33(H33), C31(H31), C2(H2), C38(H38), C29(H29), C30(H30),
 C37(H37), C23(H23), C35(H35), C17(H17), C24(H24), C36(H36), C12(H12), C7(H7),
 C14(H14), C8(H8), C10(H10), C9(H9), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C41(H41a,H41b,H41c), C42(H42a,H42b,H42c), C44(H44a,H44b,H44c), C20(H20a,H20b,
 H20c), C21(H21a,H21b,H21c)
;
_olex2_submission_special_instructions 'No special instructions were received'