Solvent-and metal-gated coordination diversity in a dynamic aminal ligand
Juan, Jen-Wen; Ciou, Ji-Ming; Hsiang, Yi-Rong; Lin, Ya-Fan; Dalton Transactions  (2025) –; doi:10.1039/D5DT02405F

data_7719950
_publ_section_title
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 Solvent-and metal-gated coordination diversity in a dynamic aminal ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02405F
_journal_year                    2025
_chemical_formula_moiety         'C20 H18 Co N8 O2, N O3'
_chemical_formula_sum            'C20 H18 Co N9 O5'
_chemical_formula_weight         523.36
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2ppybp
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-07 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                72.323(2)
_cell_angle_beta                 86.796(2)
_cell_angle_gamma                78.310(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4274(3)
_cell_length_b                   9.5402(3)
_cell_length_c                   15.1235(6)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      3.07
_cell_volume                     1134.45(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.27'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1765)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2023)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonIII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.313
_diffrn_reflns_theta_min         3.067
_exptl_absorpt_coefficient_mu    6.397
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.7207
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     311
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+0.8870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3905
_reflns_number_total             4161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02405f2.cif
_cod_data_source_block           i19791_sq
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
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_cod_database_code               7719950
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.524
_shelx_estimated_absorpt_t_max   0.788
_shelx_res_checksum              65705
_shelx_hkl_checksum              38508
_shelx_fab_checksum              76327