Synthesis, crystal structure and Hirshfeld analysis of a novel supra-molecular compound [Co(tsc)<sub>3</sub>]<sub>2</sub>[Co(cit)<sub>2</sub>](NO<sub>3</sub>)<sub>4</sub>·4H<sub>2</sub>O.
Nuralieva, Guzal; Umirzakova, Oydinoy; Torambetov, Batirbay; Rasulov, Abdusamat; Ashurov, Jamshid; Kadirova, Shakhnoza; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 248–251; doi:10.1107/S2056989025001136

data_2023411
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld analysis of a novel
 supra-molecular compound
 [Co(tsc)<sub>3</sub>]<sub>2</sub>[Co(cit)<sub>2</sub>](NO<sub>3</sub>)<sub>4</sub>&#xb7;4H<sub>2</sub>O.
;
_journal_coeditor_code           EX2089
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              248
_journal_page_last               251
_journal_paper_doi               10.1107/S2056989025001136
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[Co (C1 H5 N3 S1)3] [Co (C6 H6 O7)2]0.5 (N O3)2, 2H2 O'
_chemical_formula_moiety
'C3 H15 Co N9 S3 3+, C6 H6 Co0.5 O7 -, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C9 H25 Co1.5 N11 O15 S3'
_chemical_formula_weight         711.97
_chemical_name_systematic
;
Bis[tris(aminothiourea)cobalt(III)]
bis[2-(carboxymethyl)-2-hydroxybutanedioato]cobalt(II)
tetranitrate tetrahydrate
;
_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_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.359(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8868(7)
_cell_length_b                   10.7978(3)
_cell_length_c                   10.1946(3)
_cell_measurement_reflns_used    6201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2820
_cell_measurement_theta_min      3.8740
_cell_volume                     2508.35(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.880
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.799
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                3715
_reflns_number_total             4582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2089.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023411.cif.'
_cod_original_formula_sum        'C9 H25 Co1.50 N11 O15 S3'
_cod_database_code               2023411
_shelx_hkl_checksum              41478
_shelx_res_checksum              42593