Synthesis, crystal structure and DFT studies of a methylphenyl piperazinyl dithiocarbamato zinc(ii) precursor for zinc sulfide nanophotocatalysts used for the degradation of trypan blue and rhodamine 6G dyes.
Ajibade, Peter A.; Andrew, Fartisincha P.; Mbuyazi, Thandi B.; Papo, Tshephiso R.; Rajeshwar, Krishnan; RSC advances 16 (2026) 1848–1862; doi:10.1039/d5ra04748j

data_7251736
_publ_section_title
;
 Synthesis, crystal structure and DFT studies of a methylphenyl
 piperazinyl dithiocarbamato zinc(ii) precursor for zinc sulfide
 nanophotocatalysts used for the degradation of trypan blue and rhodamine
 6G dyes.
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_journal_issue                   2
_journal_name_full               'RSC advances'
_journal_page_first              1848
_journal_page_last               1862
_journal_paper_doi               10.1039/d5ra04748j
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         '0.5(C48 H60 Cu2 N8 S8)'
_chemical_formula_sum            'C24 H30 Cu N4 S4'
_chemical_formula_weight         566.30
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-11 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                102.206(3)
_cell_angle_beta                 92.856(2)
_cell_angle_gamma                95.182(2)
_cell_formula_units_Z            4
_cell_length_a                   8.3813(6)
_cell_length_b                   15.7982(11)
_cell_length_c                   19.1584(13)
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    100.05
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.18
_cell_volume                     2463.1(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.05
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.1053
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            176529
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.706
_diffrn_reflns_theta_min         1.326
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1064 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.8290.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         15185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0366P)^2^+4.6393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10725
_reflns_number_total             15185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra04748j2.cif
_cod_data_source_block           mo_pa_fa_fc2a
_cod_database_code               7251736
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.835
_shelx_estimated_absorpt_t_min   0.626
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C39(H39A,H39B), C6(H6A,H6B), C5(H5A,H5B), C40(H40A,H40B),
 C28(H28A,H28B), C17(H17A,H17B), C41(H41A,H41B), C38(H38A,H38B), C27(H27A,H27B),
  C18(H18A,H18B), C29(H29A,H29B), C30(H30A,H30B), C16(H16A,H16B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C11(H11), C43(H43), C10(H10), C46(H46), C24(H24), C45(H45),
 C21(H21), C33(H33), C35(H35), C13(H13), C22(H22), C32(H32), C23(H23), C34(H34),
  C12(H12)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C48(H48A,H48B,H48C), C37(H37A,H37B,H37C), C15(H15A,H15B,
 H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'