Structural diversity in Zn(II)/Cu(II) complexes with salicylic/acetylsalicylic acids and bis(4-pyridylthio)methane: coordination polymers, one organic cocrystal, and one organic salt.
Gómez-Paz, Olaya; Carballo, Rosa; Lago, Ana B.; Vázquez-López, Ezequiel M; Covelo, Berta; Dalton transactions (Cambridge, England : 2003) 55 (2026) 724–734; doi:10.1039/d5dt02303c

data_7720479
_publ_section_title
;
 Structural diversity in Zn(II)/Cu(II) complexes with
 salicylic/acetylsalicylic acids and bis(4-pyridylthio)methane:
 coordination polymers, one organic cocrystal, and one organic salt.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              724
_journal_page_last               734
_journal_paper_doi               10.1039/d5dt02303c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C25 H20 N2 O6 S2 Zn, 0.5(H2 O)'
_chemical_formula_sum            'C25 H21 N2 O6.5 S2 Zn'
_chemical_formula_weight         582.93
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.5680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0306(5)
_cell_length_b                   13.8281(3)
_cell_length_c                   20.5871(5)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.43
_cell_volume                     4887.1(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            96639
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         1.891
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.9053.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         12133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+3.3936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10607
_reflns_number_total             12133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02303c2.cif
_cod_data_source_block           32069101_0m
_cod_original_formula_sum        'C25 H21 N2 O6.50 S2 Zn'
_cod_database_code               7720479
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.746
_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 O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C21(H21), C19(H19), C13(H13), C10(H10), C8(H8), C20(H20), C5(H5),
 C4(H4), C41(H41), C42(H42), C12(H12A), C16(H16), C11(H11), C43(H43), C15(H15),
 C29(H29), C40(H40), C9(H9), C22(H22), C34(H34A), C28(H28), C2(H2), C33(H33),
 C47(H47), C36(H36), C35(H35), C49(H49), C1(H1), C48(H48), C26(H26), C27(H27)
2.d Idealised tetrahedral OH refined as rotating group:
 O56(H56), O78(H78), O12(H12), O34(H34)
;
_shelx_res_checksum              2015
_olex2_submission_special_instructions 'No special instructions were received'