Role of ancillary ligands in <i>S</i>-nitrosothiol and NO generation from nitrite-thiol interactions at mononuclear zinc(ii) sites.
Anju, Balakrishnan S.; Nair, Neeraja R.; Rajput, Janavi; Bertke, Jeffery A.; Mondal, Bhaskar; Kundu, Subrata; Chemical science 15 (2024) 18000–18007; doi:10.1039/d4sc04853a

data_1572760
_publ_section_title
;
 Role of ancillary ligands in <i>S</i>-nitrosothiol and NO generation from
 nitrite-thiol interactions at mononuclear zinc(ii) sites.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              18000
_journal_page_last               18007
_journal_paper_doi               10.1039/d4sc04853a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C22 H32 Cl N8 O4 Zn, Cl O4, C2 H3 N'
_chemical_formula_sum            'C24 H35 Cl2 N9 O8 Zn'
_chemical_formula_weight         713.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-05-16 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1198(16)
_cell_length_b                   16.7592(14)
_cell_length_c                   20.9767(19)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.25
_cell_volume                     6370.1(10)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            90614
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.453
_diffrn_reflns_theta_min         1.919
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         7981
_refine_ls_number_restraints     1268
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0290P)^2^+22.9143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5786
_reflns_number_total             7981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04853a2.cif
_cod_data_source_block           ABS1357
_cod_depositor_comments
'Adding full bibliography for 1572750--1572760.cif.'
_cod_database_code               1572760
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              45746
_shelx_hkl_checksum              48868