Terminal {Ni(II)-SH} complex promoted anaerobic catalytic sulfur atom transfer reaction: implication to the sulfide oxidase function of Cu/Zn-superoxide dismutase.
Bag, Jayanta; Das, Surajit; Pal, Kuntal; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12773–12782; doi:10.1039/d4dt01364f

data_7716563
_publ_section_title
;
 Terminal {Ni(II)-SH} complex promoted anaerobic catalytic sulfur atom
 transfer reaction: implication to the sulfide oxidase function of
 Cu/Zn-superoxide dismutase.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12773
_journal_page_last               12782
_journal_paper_doi               10.1039/d4dt01364f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C14 H12 N Ni O2 S2, C8 H20 N'
_chemical_formula_sum            'C22 H32 N2 Ni O2 S2'
_chemical_formula_weight         479.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2j6h7h
_audit_creation_date             2024-01-31
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.0510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1809(5)
_cell_length_b                   16.6895(4)
_cell_length_c                   16.4020(4)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    115.0
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      3.73
_cell_volume                     4599.5(2)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      115.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65578
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        66.681
_diffrn_reflns_theta_max         66.681
_diffrn_reflns_theta_min         3.733
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0826 after correction.
The Ratio of minimum to maximum transmission is 0.7237.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0338P)^2^+9.2268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7297
_reflns_number_total             7939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01364f2.cif
_cod_data_source_block           3OMe
_cod_depositor_comments
'Adding full bibliography for 7716561--7716564.cif.'
_cod_database_code               7716563
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.514
_shelx_estimated_absorpt_t_min   0.450
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C43) = Uanis(C44)
Uanis(C37A) = Uanis(C38)
2. Others
 Fixed Sof: H40D(0.5) H40E(0.5) H40F(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
 C37A(0.5) H37C(0.5) H37D(0.5) C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5)
 C39A(0.5) H39C(0.5) H39D(0.5) C41A(0.5) H41C(0.5) H41D(0.5) C42A(0.5)
 H42D(0.5) H42E(0.5) H42F(0.5) C43A(0.5) H43C(0.5) H43D(0.5) C44A(0.5)
 H44D(0.5) H44E(0.5) H44F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,
 H37B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B), C37A(H37C,H37D),
 C39A(H39C,H39D), C41A(H41C,H41D), C43A(H43C,H43D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C16(H16),
  C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C40(H40D,H40E,H40F), C38(H38A,
 H38B,H38C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C38A(H38D,H38E,H38F),
 C42A(H42D,H42E,H42F), C44A(H44D,H44E,H44F)
3.d Idealised tetrahedral OH refined as rotating group:
 S2(H2), S4(H4A)
;
_shelx_res_checksum              61422
_olex2_submission_special_instructions 'No special instructions were received'