Ligand induced release of HNO/NOˉ from a cobalt(II)-nitrosyl complex
Mondal, Biplab; Deka, Bristi Maina; Saha, Shankhadeep; Guha, Ankur Kanti; Chemical Communications  (2026) –; doi:10.1039/D6CC00661B

data_7135691
_publ_section_title
;
 Ligand-induced release of HNO/NO<sup>-</sup> from a cobalt(II)-nitrosyl
 complex.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9188
_journal_page_last               9192
_journal_paper_doi               10.1039/d6cc00661b
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C22 H22 Co N5 O, C H2 Cl2'
_chemical_formula_sum            'C23 H24 Cl2 Co N5 O'
_chemical_formula_weight         516.30
_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_creation_date             2024-05-08
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2024-07-31 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                102.415(3)
_cell_angle_beta                 94.370(3)
_cell_angle_gamma                104.862(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1802(8)
_cell_length_b                   11.2850(10)
_cell_length_c                   12.0488(10)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.26
_cell_volume                     1166.81(18)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.748
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.8329.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0702
_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^)+(0.1233P)^2^+0.7933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3802
_reflns_number_total             4111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00661b2.cif
_cod_data_source_block           CoTMTAANO_2A
_cod_depositor_comments          'Adding full bibliography for 7135691.cif.'
_cod_database_code               7135691
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
1.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C20(H20), C13(H13), C16(H16), C5(H5), C15(H15), C14(H14), C4(H4),
 C3(H3), C2(H2)
1.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              47446
_shelx_hkl_checksum              50302
_olex2_submission_special_instructions 'No special instructions were received'