Multi-component supramolecular compounds containing hexaamminecobalt(iii) cations and aromatic sulfonic acid derivatives
Beleaev, Ecaterina S.; Kravtsov, Victor Ch.; Chumakov, Yurii; Baca, Svetlana G.; CrystEngComm 27 (2025) 3018–3031; doi:10.1039/D5CE00184F

data_7250250
_publ_section_title
;
 Multi-component supramolecular compounds containing hexaamminecobalt(iii)
 cations and aromatic sulfonic acid derivatives
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3018
_journal_page_last               3031
_journal_paper_doi               10.1039/D5CE00184F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C7 H24 Cl Co N6 O9 S'
_chemical_formula_sum            'C7 H24 Cl Co N6 O9 S'
_chemical_formula_weight         462.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2025-01-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos'
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_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0370
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       Block
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_refine_ls_number_restraints     6
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_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0485
_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^)+(0.1100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1643
_reflns_number_total             1978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00184f2.cif
_cod_data_source_block           V_5528_NE127
_cod_depositor_comments
'Adding full bibliography for 7250246--7250252.cif.'
_cod_database_code               7250250
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.760
_shelx_res_checksum              11632