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_7250251
_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_sum            'C7 H22 Cl2 Co N6 Na O5.69 S'
_chemical_formula_weight         466.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-01-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9450
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_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1594
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
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_diffrn_reflns_number            3869
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         3.185
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69523
_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            yellow
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       needle
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.35
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_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.887
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_refine_ls_number_reflns         3869
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_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0130P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2089
_reflns_number_total             3869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00184f2.cif
_cod_data_source_block           V_5860_twin1_hklf5
_cod_depositor_comments
'Adding full bibliography for 7250246--7250252.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7250251
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              68731