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_7250252
_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            'C36 H46 Co N14 O14 S2'
_chemical_formula_weight         1021.92
_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
_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                83.432(4)
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_cell_measurement_theta_max      25.8380
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_cell_volume                     2510.0(2)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 28.2205
_diffrn_measured_fraction_theta_max 0.8392
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.9898
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.9703
_diffrn_reflns_theta_min         3.0687
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88912
_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    1.352
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.400
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_exptl_transmission_factor_max   1.00000
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0648
_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^)+(0.1175P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6254
_reflns_number_total             9304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00184f2.cif
_cod_data_source_block           V_5508_NE152
_cod_depositor_comments
'Adding full bibliography for 7250246--7250252.cif.'
_cod_database_code               7250252
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              83176