Nitrosyl-Centered Redox and Acid-Base Interconversions in [Ru(Me3[9]aneN3)(bpy)(NO)](3,2,1+). The pKa of HNO for its Nitroxyl Derivative in Aqueous Solution.
Codesido, Nicolás Osa; Weyhermüller, Thomas; Olabe, José A; Slep, Leonardo D.; Inorganic chemistry 53 (2014) 981–997; doi:10.1021/ic402448p

data_4337202
_publ_section_title
;
 Nitrosyl-Centered Redox and Acid-Base Interconversions in
 [Ru(Me3[9]aneN3)(bpy)(NO)](3,2,1+). The pKa of HNO for its Nitroxyl
 Derivative in Aqueous Solution.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              981
_journal_page_last               997
_journal_paper_doi               10.1021/ic402448p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C19 H29 N6 O2 Ru, Cl O4, C2 H3 N, H2 O'
_chemical_formula_sum            'C21 H34 Cl N7 O7 Ru'
_chemical_formula_weight         633.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.250(9)
_cell_length_b                   12.053(4)
_cell_length_c                   8.325(3)
_cell_measurement_reflns_used    8425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.83
_cell_measurement_theta_min      2.97
_cell_volume                     2533.6(15)
_computing_cell_refinement       'Bruker SAINT 7.34A'
_computing_data_collection       'Bruker SAINT 7.34A'
_computing_data_reduction        'Bruker SAINT 7.34A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, INCOATEC Multi-Layer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            54996
_diffrn_reflns_theta_full        33.89
_diffrn_reflns_theta_max         33.89
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1, Bruker AXS (2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.679
_refine_diff_density_min         -3.151
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0196P)^2^+21.1613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                4771
_reflns_number_total             5296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402448p_si_002.cif
_cod_data_source_block           6601
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4337202