Near-IR light-induced photorelease of nitric oxide (NO) on ruthenium nitrosyl complexes: formation, reactivity, and biological effects.
Giri, Bishnubasu; Saini, Taruna; Kumbhakar, Sadananda; Selvan K, Kalai; Muley, Arabinda; Misra, Ashish; Maji, Somnath; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10772–10785; doi:10.1039/d0dt01788d

data_7704744
_publ_section_title
;
 Near-IR light-induced photorelease of nitric oxide (NO) on ruthenium
 nitrosyl complexes: formation, reactivity, and biological effects.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10772
_journal_page_last               10785
_journal_paper_doi               10.1039/d0dt01788d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C39 H27 N6 O2 Ru, F6 P'
_chemical_formula_sum            'C39 H27 F6 N6 O2 P Ru'
_chemical_formula_weight         857.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-10 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.642(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9066(4)
_cell_length_b                   22.4041(6)
_cell_length_c                   14.3001(3)
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    290
_cell_measurement_theta_max      24.4830
_cell_measurement_theta_min      2.7140
_cell_volume                     5095.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      290
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.778
_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     41.00  96.00   1.00   52.77    --   19.48-178.00-120.00   55
  2  \w     38.00  78.00   1.00   52.77    --   19.48  57.00 -90.00   40
  3  \w     10.00  75.00   1.00   52.77    --   19.48  38.00   0.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0413228000
_diffrn_orient_matrix_UB_12      -0.0068723000
_diffrn_orient_matrix_UB_13      -0.0158556000
_diffrn_orient_matrix_UB_21      0.0086955000
_diffrn_orient_matrix_UB_22      -0.0308710000
_diffrn_orient_matrix_UB_23      0.0050132000
_diffrn_orient_matrix_UB_31      -0.0144137000
_diffrn_orient_matrix_UB_32      0.0009527000
_diffrn_orient_matrix_UB_33      0.0467344000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.778
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16368
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.984
_diffrn_reflns_theta_min         2.224
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0961P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6370
_reflns_number_total             10532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01788d2.cif
_cod_data_source_block           '[3](PF6)'
_cod_depositor_comments
;
          Adding full bibliography for 7704744.cif.

2025-03-06
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            5
_cod_original_formula_moiety         '0.8(C39 H27 N6 O2 Ru), 0.8(F6 P)'
_cod_database_code               7704744
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C39H27F6N6O2PRu
_shelx_estimated_absorpt_t_max   0.867
_shelx_estimated_absorpt_t_min   0.695
_reflns_odcompleteness_completeness 91.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C7(H7), C25(H25), C9(H9), C13(H13), C24(H24), C1(H1), C2(H2),
 C15(H15), C4(H4), C19(H19), C3(H3), C16(H16), C28(H28), C23(H23), C14(H14),
 C22(H22), C17(H17), C31(H31), C38(H38), C35(H35), C33(H33), C18(H18), C30(H30),
  C29(H29), C36(H36), C37(H37)
;
_shelx_res_checksum              63831
_shelx_fab_checksum              29540
_olex2_date_sample_data_collection 2019-05-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.723