Comparative photo-release of nitric oxide from isomers of substituted terpyridinenitrosylruthenium(ii) complexes: experimental and computational investigations.
Akl, Joëlle; Sasaki, Isabelle; Lacroix, Pascal G.; Malfant, Isabelle; Mallet-Ladeira, Sonia; Vicendo, Patricia; Farfán, Norberto; Santillan, Rosa; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12721–12733; doi:10.1039/c4dt00974f

data_7031473
_publ_section_title
;
 Comparative photo-release of nitric oxide from isomers of substituted
 terpyridinenitrosylruthenium(ii) complexes: experimental and
 computational investigations.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12721
_journal_page_last               12733
_journal_paper_doi               10.1039/c4dt00974f
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H19 Cl2 N4 O Ru, F6 P, C H4 O'
_chemical_formula_sum            'C29 H23 Cl2 F6 N4 O2 P Ru'
_chemical_formula_weight         776.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                72.680(2)
_cell_angle_beta                 70.488(2)
_cell_angle_gamma                67.090(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3340(5)
_cell_length_b                   13.0961(6)
_cell_length_c                   13.2279(6)
_cell_measurement_reflns_used    3902
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.41
_cell_measurement_wavelength     0.71073
_cell_volume                     1525.02(13)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16406
_diffrn_reflns_theta_full        23.85
_diffrn_reflns_theta_max         23.85
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.9430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+5.0071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.178
_reflns_number_gt                3609
_reflns_number_total             4680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00974f3.cif
_cod_data_source_block           Trans(Cl,Cl)[RU(FT)Cl2(NO)](PF6)
_cod_depositor_comments
'Adding full bibliography for 7031472--7031473.cif.'
_cod_original_cell_volume        1525.02(12)
_cod_original_formula_sum        '     C29 H23 Cl2 F6 N4 O2 P Ru '
_cod_database_code               7031473