Light-activated generation of nitric oxide (NO) and sulfite anion radicals (SO<sub>3</sub>˙<sup>-</sup>) from a ruthenium(ii) nitrosylsulphito complex.
Roveda, Jr, Antonio C; Santos, Willy G.; Souza, Maykon L.; Adelson, Charles N.; Gonçalves, Felipe S; Castellano, Eduardo E.; Garino, Claudio; Franco, Douglas W.; Cardoso, Daniel R.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10812–10823; doi:10.1039/c9dt01432b

data_7700343
_publ_section_title
;
 Light-activated generation of nitric oxide (NO) and sulfite anion
 radicals (SO<sub>3</sub>&#x02D9;<sup>-</sup>) from a ruthenium(ii)
 nitrosylsulphito complex.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10812
_journal_page_last               10823
_journal_paper_doi               10.1039/c9dt01432b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C6 H18 N7 O5 Ru S, F6 P'
_chemical_formula_sum            'C6 H18 F6 N7 O5 P Ru S'
_chemical_formula_weight         546.37
_chemical_name_systematic        Antonio
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                78.234(6)
_cell_angle_beta                 82.835(6)
_cell_angle_gamma                69.877(7)
_cell_formula_units_Z            2
_cell_length_a                   7.7298(6)
_cell_length_b                   9.1139(6)
_cell_length_c                   13.8569(10)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.1580
_cell_measurement_theta_min      2.6210
_cell_volume                     895.77(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     88.00 115.00   1.00   30.00    --   27.63  54.00 -60.00   27
  2  \w    -69.00  39.00   1.00   30.00    --   27.63  54.00-180.00  108
  3  \w    -69.00  37.00   1.00   30.00    --   27.63  54.00  60.00  106
  4  \w    -69.00  46.00   1.00   30.00    --   27.63  54.00 -60.00  115
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0818646000
_diffrn_orient_matrix_UB_12      0.0053348000
_diffrn_orient_matrix_UB_13      -0.0277017000
_diffrn_orient_matrix_UB_21      -0.0485026000
_diffrn_orient_matrix_UB_22      0.0786714000
_diffrn_orient_matrix_UB_23      -0.0221939000
_diffrn_orient_matrix_UB_31      0.0230255000
_diffrn_orient_matrix_UB_32      0.0293918000
_diffrn_orient_matrix_UB_33      0.0385171000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.616
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+1.4855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2966
_reflns_number_total             3516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01432b2.cif
_cod_data_source_block           antonio3
_cod_depositor_comments
;
Adding full bibliography for 7700343--7700344.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H36 F12 N14 O10 P2 Ru2 S2'
_cod_original_formula_weight         1092.75
_cod_original_formula_moiety         '2(C6 H18 N7 O5 Ru S), 2(F6 P)'
_cod_original_formula_units_Z            1
_cod_database_code               7700343
_chemical_oxdiff_formula         'C6 H18 P F6 N7 O2'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_shelx_res_checksum              3674