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_4334217
_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            'C10 H8 F6 N3 Ni O P'
_chemical_formula_weight         389.87
_chemical_name_systematic
; 
  nickel (0) nitrosyl bipyridine hexafluorophosphate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.625(2)
_cell_angle_beta                 86.498(2)
_cell_angle_gamma                77.562(2)
_cell_formula_units_Z            4
_cell_length_a                   7.9403(3)
_cell_length_b                   10.4457(3)
_cell_length_c                   16.9595(6)
_cell_measurement_temperature    150(2)
_cell_volume                     1358.35(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4976
_diffrn_reflns_theta_full        62.87
_diffrn_reflns_theta_max         62.87
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    3.933
_exptl_absorpt_correction_T_max  0.9255
_exptl_absorpt_correction_T_min  0.2013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+0.5950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                3247
_reflns_number_total             3382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302697v_si_002_2.cif
_cod_data_source_block           complex_2
_cod_database_code               4334217