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_7717730
_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 Br2 N4 S2 Zn'
_chemical_formula_sum            'C42 H40 Br2 N4 S2 Zn'
_chemical_formula_weight         890.09
_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
_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                78.893(5)
_cell_angle_beta                 77.020(5)
_cell_angle_gamma                74.820(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7737(15)
_cell_length_b                   12.6125(19)
_cell_length_c                   18.399(3)
_cell_measurement_reflns_used    6984
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.877
_cell_measurement_theta_min      2.174
_cell_volume                     2111.3(6)
_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  '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 0.998
_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  0.0894
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.191
_diffrn_reflns_theta_min         1.903
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1422 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8747.
The \l/2 correction factor is Not present.
;
_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    1.400
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+1.8557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5308
_reflns_number_total             9377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02924k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7717729--7717732.cif.'
_cod_database_code               7717730
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.666
_shelx_estimated_absorpt_t_min   0.529
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H36(0.064) H3(0.072) H2(0.082) H34(0.081) H25(0.075) H31(0.079)
 H7A(0.08) H7B(0.08) H28A(0.072) H28B(0.072) H41(0.081) H38(0.084) H23(0.088)
 H24(0.092) H33(0.095) H20(0.092) H32(0.098) H10(0.097) H27A(0.129) H27B(0.129)
 H27C(0.129) H4(0.093) H39(0.101) H26A(0.129) H26B(0.129) H26C(0.129) H016(0.1)
 H17(0.113) H13(0.136) H15(0.157) H12(0.147) H18(0.137) H01E(0.127) H11(0.124)
 H6A(0.225) H6B(0.225) H6C(0.225) H43A(0.249) H43B(0.249) H43C(0.249)
 Fixed X: H36(0.93227) H3(0.581841) H2(0.55517) H34(0.938575) H25(-0.011569)
 H31(0.556557) H7A(0.447445) H7B(0.295171) H28A(0.50777) H28B(0.530902)
 H41(0.53812) H38(0.935667) H23(0.373496) H24(0.118899) H33(0.847328)
 H20(0.668479) H32(0.656722) H10(0.198426) H27A(-0.117257) H27B(-0.203827)
 H27C(-0.071682) H4(0.280733) H39(0.838781) H26A(0.012128) H26B(-0.149739)
 H26C(-0.060962) H016(0.639016) H17(0.845419) H13(0.387077) H15(0.601093)
 H12(0.175129) H18(0.98831) H01E(0.903624) H11(0.076655) H6A(0.306319)
 H6B(0.168257) H6C(0.214683) H43A(0.431665) H43B(0.532203) H43C(0.511759)
 Fixed Y: H36(0.216075) H3(1.174292) H2(1.237997) H34(0.209907) H25(0.711811)
 H31(0.518124) H7A(0.959731) H7B(1.038677) H28A(0.606557) H28B(0.615176)
 H41(0.515995) H38(0.221609) H23(0.390021) H24(0.424104) H33(0.281659)
 H20(0.932231) H32(0.434996) H10(1.207493) H27A(0.559299) H27B(0.678864)
 H27C(0.663521) H4(1.124353) H39(0.2943) H26A(0.57904) H26B(0.6209)
 H26C(0.50538) H016(0.44359) H17(1.059004) H13(1.326648) H15(1.179518)
 H12(1.416749) H18(0.935421) H01E(0.873183) H11(1.359456) H6A(1.346654)
 H6B(1.303522) H6C(1.310222) H43A(1.151626) H43B(1.089363) H43C(1.217894)
 Fixed Z: H36(0.72413) H3(0.760047) H2(0.630212) H34(0.590328) H25(0.689963)
 H31(0.586576) H7A(0.842946) H7B(0.863675) H28A(0.761954) H28B(0.674142)
 H41(0.864338) H38(0.855378) H23(0.787079) H24(0.780304) H33(0.482942)
 H20(0.825483) H32(0.482821) H10(0.884745) H27A(0.808981) H27B(0.782761)
 H27C(0.821907) H4(0.582389) H39(0.963416) H26A(0.612647) H26B(0.649348)
 H26C(0.681256) H016(0.966546) H17(0.996011) H13(1.056177) H15(1.036826)
 H12(1.025721) H18(0.926358) H01E(0.838038) H11(0.941588) H6A(0.570803)
 H6B(0.612016) H6C(0.524277) H43A(0.473911) H43B(0.53173) H43C(0.50765)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'