Photoinduced cytotoxic activity of a rare ruthenium nitrosyl phenanthroline complex showing NO generation in human cells.
Yakovlev, Ivan A.; Golubeva, Julia A.; Klyushova, Lyubov S.; Kostin, Gennadiy A.; Mikhailov, Artem A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17642–17653; doi:10.1039/d4dt02653e

data_7717182
_publ_section_title
;
 Photoinduced cytotoxic activity of a rare ruthenium nitrosyl
 phenanthroline complex showing NO generation in human cells.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17642
_journal_page_last               17653
_journal_paper_doi               10.1039/d4dt02653e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H9 N5 O6 Ru, C3 H7 N O'
_chemical_formula_sum            'C15 H16 N6 O7 Ru'
_chemical_formula_weight         986.81
_chemical_name_systematic        Block
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-05 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                92.9480(10)
_cell_angle_beta                 93.6620(10)
_cell_angle_gamma                103.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   7.08750(10)
_cell_length_b                   10.3691(2)
_cell_length_c                   12.6632(3)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.50
_cell_volume                     900.52(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.550
_diffrn_reflns_theta_min         1.615
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.9160.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_preparation       DMF
_exptl_crystal_recrystallization_method evoparation
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+0.6048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5151
_reflns_number_total             5590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02653e2.cif
_cod_data_source_block           mo_ccu_zargarova_0m
_cod_depositor_comments
;
Adding full bibliography for 7717182--7717183.cif.

2025-04-02
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            1
_cod_database_code               7717182
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.708
_shelx_estimated_absorpt_t_min   0.458
_olex2_refinement_description
;
1.a Rotating group:
 O002(H002)
1.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R)
1.c Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00C), C00T(H00D,H00E,H00F)
;
_shelx_res_checksum              79793
_shelx_hkl_checksum              17382
_olex2_exptl_crystal_mounting_method -
_olex2_submission_special_instructions 'No special instructions were received'