trans- and cis-(Cl,Cl)-[Ru(II)(FT)Cl2(NO)](PF6): promising candidates for NO release in the NIR region.
Akl, Joelle; Sasaki, Isabelle; Lacroix, Pascal G.; Hugues, Vincent; Vicendo, Patricia; Bocé, Mathilde; Mallet-Ladeira, Sonia; Blanchard-Desce, Mireille; Malfant, Isabelle; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 15 (2016) 1484–1491; doi:10.1039/c6pp00181e

data_1544284
_publ_section_title
;
 trans- and cis-(Cl,Cl)-[Ru(II)(FT)Cl2(NO)](PF6): promising candidates for
 NO release in the NIR region.
;
_journal_issue                   12
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1484
_journal_page_last               1491
_journal_paper_doi               10.1039/c6pp00181e
_journal_volume                  15
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H22 Cl2 N4 Ru, N O3, 0.5 O'
_chemical_formula_sum            'C30 H22 Cl2 N5 O3.5 Ru'
_chemical_formula_weight         680.5
_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
_audit_update_record
;
2016-03-18 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.956(5)
_cell_angle_beta                 108.342(5)
_cell_angle_gamma                101.033(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8118(12)
_cell_length_b                   11.8295(11)
_cell_length_c                   12.3991(14)
_cell_measurement_reflns_used    3077
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.18
_cell_measurement_wavelength     0.71073
_cell_volume                     1398.0(3)
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1263
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40789
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     519
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+2.4613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                3108
_reflns_number_total             4788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6pp00181e2.cif
_cod_data_source_block           trans
_cod_depositor_comments
'Adding full bibliography for 1544283--1544284.cif.'
_cod_original_formula_sum        'C30 H22 Cl2 N5 O3.50 Ru'
_cod_database_code               1544284