Nitric Oxide Release from a Nickel Nitrosyl Complex Induced by One-Electron Oxidation
Ashley M. Wright; Homaira T. Zaman; Guang Wu; Trevor W. Hayton; Inorganic Chemistry 52 (2013) 3207–3216; doi:10.1021/ic302697v

data_4334220
_publ_section_title
;
 Nitric Oxide Release from a Nickel Nitrosyl Complex Induced by
 One-Electron Oxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3207
_journal_page_last               3216
_journal_paper_doi               10.1021/ic302697v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C19.5 H27 Cl F6 N3 Ni O P'
_chemical_formula_weight         558.57
_chemical_name_systematic
; 
 2,2-bipyridine TEMPO nickel(II) hexafluorophosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.718(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.240(7)
_cell_length_b                   9.737(3)
_cell_length_c                   22.745(8)
_cell_measurement_temperature    100(2)
_cell_volume                     4704(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33969
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       needle
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+8.0486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                3972
_reflns_number_total             4815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302697v_si_002_5.cif
_cod_data_source_block           complex_4
_cod_original_cell_volume        4703(3)
_cod_original_formula_sum        'C19.50 H27 Cl F6 N3 Ni O P'
_cod_database_code               4334220