Simultaneous nitrosylation and N-nitrosation of a Ni-thiolate model complex of Ni-containing SOD.
Truong, Phan T.; Broering, Ellen P.; Dzul, Stephen P.; Chakraborty, Indranil; Stemmler, Timothy L.; Harrop, Todd C.; Chemical science 9 (2018) 8567–8574; doi:10.1039/c8sc03321h

data_1549958
_publ_section_title
;
 Simultaneous nitrosylation and N-nitrosation of a Ni-thiolate model
 complex of Ni-containing SOD.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              8567
_journal_page_last               8574
_journal_paper_doi               10.1039/c8sc03321h
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C30 H46 F6 N8 Ni2 O4 S2'
_chemical_formula_weight         878.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.9760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2608(14)
_cell_length_b                   10.7528(6)
_cell_length_c                   17.4230(10)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.26
_cell_volume                     3848.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30284
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_min         1.983
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0772P)^2^+8.1826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4865
_reflns_number_total             5892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03321h2.cif
_cod_data_source_block           j1
_cod_depositor_comments
'Adding full bibliography for 1549958--1549959.cif.'
_cod_database_code               1549958
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.893
_shelxl_version_number           2013-4
_shelx_res_checksum              41817