# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_ccu_zargarova_0m
_database_code_depnum_ccdc_archive 'CCDC 2330894'
loop_
_audit_author_name
_audit_author_address
'Ivan Yakovlev'
;Nikolaev Institute of Inorganic Chemistry SB RAS NSU
Russia
;
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2024-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Block
_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_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.08750(10)
_cell_length_b                   10.3691(2)
_cell_length_c                   12.6632(3)
_cell_angle_alpha                92.9480(10)
_cell_angle_beta                 93.6620(10)
_cell_angle_gamma                103.6120(10)
_cell_volume                     900.52(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.458
_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 λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_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       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5151
_reflns_number_total             5590
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.059
_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/[σ²(Fo²)+(0.0132P)²+0.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0485
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.73474(2) 0.61393(2) 0.22705(2) 0.01428(3) Uani 1 1 d . . . . .
O002 O 1.01493(15) 0.67608(11) 0.24107(8) 0.0207(2) Uani 1 1 d . . . . .
H002 H 1.049289 0.757475 0.272164 0.031 Uiso 1 1 d R U . . .
O003 O 0.31255(16) 0.53381(12) 0.19004(9) 0.0272(2) Uani 1 1 d . . . . .
O004 O 0.33661(18) 0.32187(11) 0.33340(10) 0.0292(3) Uani 1 1 d . . . . .
O005 O 0.8251(2) 0.84622(11) 0.10201(10) 0.0319(3) Uani 1 1 d . . . . .
N006 N 0.75794(17) 0.49832(11) 0.35610(9) 0.0144(2) Uani 1 1 d . . . . .
N007 N 0.78511(17) 0.44180(11) 0.14929(9) 0.0157(2) Uani 1 1 d . . . . .
O008 O 0.8659(2) 0.84786(12) 0.37076(10) 0.0348(3) Uani 1 1 d . . . . .
N009 N 0.73621(19) 0.72817(12) 0.09533(10) 0.0206(2) Uani 1 1 d . . . . .
O00A O 0.64701(19) 0.67619(12) 0.01061(9) 0.0319(3) Uani 1 1 d . . . . .
N00B N 0.7174(2) 0.77872(12) 0.32161(10) 0.0220(3) Uani 1 1 d . . . . .
O00C O 0.5588(2) 0.80554(13) 0.33124(12) 0.0413(3) Uani 1 1 d . . . . .
N00D N 0.3346(2) 0.11093(13) 0.27211(11) 0.0239(3) Uani 1 1 d . . . . .
N00E N 0.47855(18) 0.56023(12) 0.20677(9) 0.0178(2) Uani 1 1 d . . . . .
C00F C 0.8086(2) 0.34826(13) 0.21753(11) 0.0154(2) Uani 1 1 d . . . . .
C00G C 0.7932(2) 0.37805(13) 0.32759(11) 0.0146(2) Uani 1 1 d . . . . .
C00H C 0.8420(2) 0.22523(14) 0.18290(12) 0.0183(3) Uani 1 1 d . . . . .
C00I C 0.8098(2) 0.28382(14) 0.40110(11) 0.0171(3) Uani 1 1 d . . . . .
C00J C 0.7394(2) 0.52808(14) 0.45771(11) 0.0177(3) Uani 1 1 d . . . . .
H00J H 0.715123 0.611856 0.477884 0.021 Uiso 1 1 calc R U . . .
C00K C 0.8425(2) 0.15869(14) 0.36408(12) 0.0211(3) Uani 1 1 d . . . . .
H00K H 0.853928 0.094419 0.413409 0.025 Uiso 1 1 calc R U . . .
C00L C 0.3349(2) 0.23860(15) 0.26088(13) 0.0239(3) Uani 1 1 d . . . . .
H00L H 0.333683 0.267057 0.190772 0.029 Uiso 1 1 calc R U . . .
C00M C 0.8576(2) 0.13058(14) 0.25942(13) 0.0213(3) Uani 1 1 d . . . . .
H00M H 0.878800 0.046759 0.236645 0.026 Uiso 1 1 calc R U . . .
C00N C 0.7546(2) 0.43944(15) 0.53585(12) 0.0204(3) Uani 1 1 d . . . . .
H00N H 0.741571 0.463522 0.607944 0.025 Uiso 1 1 calc R U . . .
C00O C 0.7969(2) 0.41651(15) 0.04638(11) 0.0194(3) Uani 1 1 d . . . . .
H00O H 0.778779 0.481130 -0.001311 0.023 Uiso 1 1 calc R U . . .
C00P C 0.7883(2) 0.31815(15) 0.50803(12) 0.0207(3) Uani 1 1 d . . . . .
H00P H 0.797150 0.257237 0.560586 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.8567(2) 0.20223(15) 0.07346(12) 0.0226(3) Uani 1 1 d . . . . .
H00Q H 0.881284 0.120968 0.046712 0.027 Uiso 1 1 calc R U . . .
C00R C 0.8353(2) 0.29784(16) 0.00565(12) 0.0235(3) Uani 1 1 d . . . . .
H00R H 0.846377 0.283685 -0.068176 0.028 Uiso 1 1 calc R U . . .
C00S C 0.3269(3) 0.05798(17) 0.37598(14) 0.0305(4) Uani 1 1 d . . . . .
H00A H 0.355181 0.131514 0.430863 0.046 Uiso 1 1 calc R U . . .
H00B H 0.423728 0.004857 0.384637 0.046 Uiso 1 1 calc R U . . .
H00C H 0.196707 0.001778 0.382619 0.046 Uiso 1 1 calc R U . . .
C00T C 0.3246(3) 0.01906(18) 0.18017(16) 0.0368(4) Uani 1 1 d . . . . .
H00D H 0.201233 -0.048522 0.175922 0.055 Uiso 1 1 calc R U . . .
H00E H 0.433343 -0.024201 0.186820 0.055 Uiso 1 1 calc R U . . .
H00F H 0.332520 0.067948 0.115758 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 O002 1.9316(10) . ?
Ru01 N006 2.0964(11) . ?
Ru01 N007 2.1087(11) . ?
Ru01 N009 2.0940(12) . ?
Ru01 N00B 2.0679(12) . ?
Ru01 N00E 1.7671(13) . ?
O002 H002 0.8851 . ?
O003 N00E 1.1466(16) . ?
O004 C00L 1.2253(19) . ?
O005 N009 1.2336(17) . ?
N006 C00G 1.3637(17) . ?
N006 C00J 1.3296(18) . ?
N007 C00F 1.3634(18) . ?
N007 C00O 1.3278(18) . ?
O008 N00B 1.2348(18) . ?
N009 O00A 1.2388(17) . ?
N00B O00C 1.2315(18) . ?
N00D C00L 1.338(2) . ?
N00D C00S 1.450(2) . ?
N00D C00T 1.453(2) . ?
C00F C00G 1.4285(19) . ?
C00F C00H 1.4048(19) . ?
C00G C00I 1.4031(19) . ?
C00H C00M 1.432(2) . ?
C00H C00Q 1.409(2) . ?
C00I C00K 1.432(2) . ?
C00I C00P 1.409(2) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.401(2) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.359(2) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00P 1.367(2) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.401(2) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.373(2) . ?
C00R H00R 0.9500 . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00C 0.9800 . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Ru01 N006 88.20(4) . . ?
O002 Ru01 N007 85.30(5) . . ?
O002 Ru01 N009 87.33(5) . . ?
O002 Ru01 N00B 88.80(5) . . ?
N006 Ru01 N007 79.29(4) . . ?
N009 Ru01 N006 174.97(5) . . ?
N009 Ru01 N007 98.04(5) . . ?
N00B Ru01 N006 93.73(5) . . ?
N00B Ru01 N007 170.98(5) . . ?
N00B Ru01 N009 88.47(5) . . ?
N00E Ru01 O002 176.72(5) . . ?
N00E Ru01 N006 94.93(5) . . ?
N00E Ru01 N007 94.27(5) . . ?
N00E Ru01 N009 89.51(5) . . ?
N00E Ru01 N00B 92.00(5) . . ?
Ru01 O002 H002 110.3 . . ?
C00G N006 Ru01 113.17(9) . . ?
C00J N006 Ru01 127.99(10) . . ?
C00J N006 C00G 118.83(12) . . ?
C00F N007 Ru01 112.75(9) . . ?
C00O N007 Ru01 128.43(10) . . ?
C00O N007 C00F 118.82(12) . . ?
O005 N009 Ru01 120.31(10) . . ?
O005 N009 O00A 120.26(13) . . ?
O00A N009 Ru01 119.43(10) . . ?
O008 N00B Ru01 119.66(10) . . ?
O00C N00B Ru01 120.14(11) . . ?
O00C N00B O008 120.17(13) . . ?
C00L N00D C00S 120.70(14) . . ?
C00L N00D C00T 120.99(15) . . ?
C00S N00D C00T 118.09(14) . . ?
O003 N00E Ru01 174.99(12) . . ?
N007 C00F C00G 117.41(12) . . ?
N007 C00F C00H 122.46(13) . . ?
C00H C00F C00G 120.11(13) . . ?
N006 C00G C00F 117.37(12) . . ?
N006 C00G C00I 122.68(12) . . ?
C00I C00G C00F 119.94(12) . . ?
C00F C00H C00M 118.87(13) . . ?
C00F C00H C00Q 117.34(13) . . ?
C00Q C00H C00M 123.79(13) . . ?
C00G C00I C00K 119.07(13) . . ?
C00G C00I C00P 117.07(13) . . ?
C00P C00I C00K 123.84(13) . . ?
N006 C00J H00J 119.1 . . ?
N006 C00J C00N 121.88(13) . . ?
C00N C00J H00J 119.1 . . ?
C00I C00K H00K 119.5 . . ?
C00M C00K C00I 120.94(13) . . ?
C00M C00K H00K 119.5 . . ?
O004 C00L N00D 125.50(16) . . ?
O004 C00L H00L 117.3 . . ?
N00D C00L H00L 117.3 . . ?
C00H C00M H00M 119.5 . . ?
C00K C00M C00H 121.07(13) . . ?
C00K C00M H00M 119.5 . . ?
C00J C00N H00N 120.1 . . ?
C00P C00N C00J 119.78(13) . . ?
C00P C00N H00N 120.1 . . ?
N007 C00O H00O 118.8 . . ?
N007 C00O C00R 122.30(14) . . ?
C00R C00O H00O 118.8 . . ?
C00I C00P H00P 120.1 . . ?
C00N C00P C00I 119.76(13) . . ?
C00N C00P H00P 120.1 . . ?
C00H C00Q H00Q 120.2 . . ?
C00R C00Q C00H 119.67(14) . . ?
C00R C00Q H00Q 120.2 . . ?
C00O C00R H00R 120.3 . . ?
C00Q C00R C00O 119.38(14) . . ?
C00Q C00R H00R 120.3 . . ?
N00D C00S H00A 109.5 . . ?
N00D C00S H00B 109.5 . . ?
N00D C00S H00C 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
N00D C00T H00D 109.5 . . ?
N00D C00T H00E 109.5 . . ?
N00D C00T H00F 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N006 C00G C00F -0.09(15) . . . . ?
Ru01 N006 C00G C00I -178.61(11) . . . . ?
Ru01 N006 C00J C00N 178.61(10) . . . . ?
Ru01 N007 C00F C00G 0.96(16) . . . . ?
Ru01 N007 C00F C00H 179.42(11) . . . . ?
Ru01 N007 C00O C00R 178.67(11) . . . . ?
N006 C00G C00I C00K 178.61(13) . . . . ?
N006 C00G C00I C00P 0.0(2) . . . . ?
N006 C00J C00N C00P -0.4(2) . . . . ?
N007 C00F C00G N006 -0.60(19) . . . . ?
N007 C00F C00G C00I 177.96(12) . . . . ?
N007 C00F C00H C00M -177.64(13) . . . . ?
N007 C00F C00H C00Q 1.9(2) . . . . ?
N007 C00O C00R C00Q 1.7(2) . . . . ?
C00F N007 C00O C00R -0.9(2) . . . . ?
C00F C00G C00I C00K 0.1(2) . . . . ?
C00F C00G C00I C00P -178.44(13) . . . . ?
C00F C00H C00M C00K -0.6(2) . . . . ?
C00F C00H C00Q C00R -1.0(2) . . . . ?
C00G N006 C00J C00N -0.1(2) . . . . ?
C00G C00F C00H C00M 0.8(2) . . . . ?
C00G C00F C00H C00Q -179.69(13) . . . . ?
C00G C00I C00K C00M 0.0(2) . . . . ?
C00G C00I C00P C00N -0.6(2) . . . . ?
C00H C00F C00G N006 -179.09(12) . . . . ?
C00H C00F C00G C00I -0.5(2) . . . . ?
C00H C00Q C00R C00O -0.7(2) . . . . ?
C00I C00K C00M C00H 0.3(2) . . . . ?
C00J N006 C00G C00F 178.83(13) . . . . ?
C00J N006 C00G C00I 0.3(2) . . . . ?
C00J C00N C00P C00I 0.8(2) . . . . ?
C00K C00I C00P C00N -179.08(14) . . . . ?
C00M C00H C00Q C00R 178.50(15) . . . . ?
C00O N007 C00F C00G -179.42(13) . . . . ?
C00O N007 C00F C00H -1.0(2) . . . . ?
C00P C00I C00K C00M 178.48(15) . . . . ?
C00Q C00H C00M C00K 179.85(15) . . . . ?
C00S N00D C00L O004 3.0(3) . . . . ?
C00T N00D C00L O004 177.49(16) . . . . ?

_olex2_exptl_crystal_mounting_method -
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yi068
_database_code_depnum_ccdc_archive 'CCDC 2356049'
loop_
_audit_author_name
_audit_author_address
'Natalia Kuratieva'
;Nikolaev Institute of Inorganic Chemistry SB RAS NSU
Russia
;
_audit_update_record             
;
2024-05-17 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[RuNO(Phen)(NO2)2OH]'
_chemical_formula_moiety         'C12 H9 N5 O6 Ru'
_chemical_formula_sum            'C12 H9 N5 O6 Ru'
_chemical_formula_weight         420.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6515(8)
_cell_length_b                   7.2960(6)
_cell_length_c                   18.6158(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.038(3)
_cell_angle_gamma                90
_cell_volume                     1446.70(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1634
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0664 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.7739.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'From DMSO'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8182
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2170
_reflns_number_total             2843
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.152
_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/[σ²(Fo²)+(0.0184P)²+8.3707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O)
1.b Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.52390(6) 0.29343(8) 0.71998(3) 0.0330(2) Uani 1 1 d . . . . .
N002 N 0.6499(6) 0.3231(8) 0.6326(3) 0.0369(15) Uani 1 1 d . . . . .
O003 O 0.5593(6) 0.0367(7) 0.7119(3) 0.0541(16) Uani 1 1 d . . . . .
H003 H 0.496327 -0.022224 0.722263 0.081 Uiso 1 1 calc R U . . .
N004 N 0.4886(6) 0.5262(9) 0.7315(3) 0.0393(16) Uani 1 1 d . . . . .
N005 N 0.4028(6) 0.2550(9) 0.6321(3) 0.0407(16) Uani 1 1 d . . . . .
O006 O 0.4643(7) 0.6739(9) 0.7468(4) 0.072(2) Uani 1 1 d . . . . .
O007 O 0.7504(7) 0.2228(12) 0.8007(4) 0.089(2) Uani 1 1 d . . . . .
N008 N 0.6545(8) 0.3117(11) 0.8018(4) 0.0550(19) Uani 1 1 d . . . . .
N009 N 0.3929(8) 0.2249(12) 0.7972(3) 0.059(2) Uani 1 1 d . . . . .
C00A C 0.5960(7) 0.2909(11) 0.5702(4) 0.0409(19) Uani 1 1 d . . . . .
C00B C 0.4641(7) 0.2563(9) 0.5675(4) 0.0357(18) Uani 1 1 d . . . . .
O00C O 0.3044(7) 0.3250(13) 0.8097(4) 0.106(3) Uani 1 1 d . . . . .
C00D C 0.6657(10) 0.2947(12) 0.5033(5) 0.056(2) Uani 1 1 d . . . . .
O00E O 0.6327(10) 0.4145(13) 0.8527(4) 0.115(3) Uani 1 1 d . . . . .
C00F C 0.7731(8) 0.3599(13) 0.6370(5) 0.059(2) Uani 1 1 d . . . . .
H00F H 0.811422 0.382154 0.681015 0.071 Uiso 1 1 calc R U . . .
C00G C 0.4022(9) 0.2198(11) 0.5034(4) 0.047(2) Uani 1 1 d . . . . .
C00H C 0.4743(11) 0.2205(12) 0.4386(4) 0.060(3) Uani 1 1 d . . . . .
H00H H 0.434451 0.195482 0.395209 0.072 Uiso 1 1 calc R U . . .
C00I C 0.2808(8) 0.2241(13) 0.6317(5) 0.054(2) Uani 1 1 d . . . . .
H00I H 0.237864 0.230112 0.675082 0.065 Uiso 1 1 calc R U . . .
O00J O 0.4004(10) 0.0852(12) 0.8315(5) 0.132(4) Uani 1 1 d . . . . .
C00K C 0.5966(11) 0.2560(13) 0.4386(5) 0.063(3) Uani 1 1 d . . . . .
H00K H 0.639334 0.255743 0.395095 0.076 Uiso 1 1 calc R U . . .
C00L C 0.2131(9) 0.1831(13) 0.5701(5) 0.061(3) Uani 1 1 d . . . . .
H00L H 0.127720 0.157089 0.572388 0.073 Uiso 1 1 calc R U . . .
C00M C 0.7878(10) 0.3337(13) 0.5075(6) 0.066(3) Uani 1 1 d . . . . .
H00M H 0.835265 0.340463 0.465688 0.080 Uiso 1 1 calc R U . . .
C00N C 0.2753(10) 0.1821(12) 0.5063(5) 0.064(3) Uani 1 1 d . . . . .
H00N H 0.231797 0.155745 0.464254 0.076 Uiso 1 1 calc R U . . .
C00O C 0.8432(9) 0.3636(13) 0.5716(6) 0.064(3) Uani 1 1 d . . . . .
H00O H 0.929011 0.387061 0.573327 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N002 2.120(5) . ?
Ru01 O003 1.916(5) . ?
Ru01 N004 1.753(7) . ?
Ru01 N005 2.101(7) . ?
Ru01 N008 2.067(7) . ?
Ru01 N009 2.065(7) . ?
N002 C00A 1.316(10) . ?
N002 C00F 1.342(10) . ?
O003 H003 0.8200 . ?
N004 O006 1.145(8) . ?
N005 C00B 1.368(9) . ?
N005 C00I 1.319(10) . ?
O007 N008 1.210(10) . ?
N008 O00E 1.231(10) . ?
N009 O00C 1.215(10) . ?
N009 O00J 1.206(10) . ?
C00A C00B 1.428(11) . ?
C00A C00D 1.450(10) . ?
C00B C00G 1.390(11) . ?
C00D C00K 1.439(14) . ?
C00D C00M 1.334(14) . ?
C00F H00F 0.9300 . ?
C00F C00O 1.428(12) . ?
C00G C00H 1.430(12) . ?
C00G C00N 1.381(13) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.328(14) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.386(12) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00N 1.360(13) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.350(14) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Ru01 N002 85.1(2) . . ?
O003 Ru01 N005 85.9(3) . . ?
O003 Ru01 N008 89.4(3) . . ?
O003 Ru01 N009 87.2(3) . . ?
N004 Ru01 N002 97.5(2) . . ?
N004 Ru01 O003 177.2(3) . . ?
N004 Ru01 N005 95.4(3) . . ?
N004 Ru01 N008 89.5(3) . . ?
N004 Ru01 N009 90.2(3) . . ?
N005 Ru01 N002 78.7(2) . . ?
N008 Ru01 N002 97.6(3) . . ?
N008 Ru01 N005 174.3(3) . . ?
N009 Ru01 N002 170.7(3) . . ?
N009 Ru01 N005 95.5(3) . . ?
N009 Ru01 N008 87.5(3) . . ?
C00A N002 Ru01 112.5(5) . . ?
C00A N002 C00F 121.0(7) . . ?
C00F N002 Ru01 126.4(6) . . ?
Ru01 O003 H003 109.5 . . ?
O006 N004 Ru01 172.6(6) . . ?
C00B N005 Ru01 113.0(5) . . ?
C00I N005 Ru01 129.1(6) . . ?
C00I N005 C00B 117.8(7) . . ?
O007 N008 Ru01 121.4(7) . . ?
O007 N008 O00E 120.0(9) . . ?
O00E N008 Ru01 118.6(7) . . ?
O00C N009 Ru01 120.9(7) . . ?
O00J N009 Ru01 121.9(8) . . ?
O00J N009 O00C 117.2(8) . . ?
N002 C00A C00B 119.4(6) . . ?
N002 C00A C00D 122.1(8) . . ?
C00B C00A C00D 118.5(8) . . ?
N005 C00B C00A 116.1(7) . . ?
N005 C00B C00G 121.8(7) . . ?
C00G C00B C00A 122.0(7) . . ?
C00K C00D C00A 117.0(9) . . ?
C00M C00D C00A 117.0(9) . . ?
C00M C00D C00K 126.1(9) . . ?
N002 C00F H00F 121.2 . . ?
N002 C00F C00O 117.7(9) . . ?
C00O C00F H00F 121.2 . . ?
C00B C00G C00H 118.0(8) . . ?
C00N C00G C00B 117.9(8) . . ?
C00N C00G C00H 124.1(9) . . ?
C00G C00H H00H 119.1 . . ?
C00K C00H C00G 121.8(9) . . ?
C00K C00H H00H 119.1 . . ?
N005 C00I H00I 118.2 . . ?
N005 C00I C00L 123.6(8) . . ?
C00L C00I H00I 118.2 . . ?
C00D C00K H00K 118.7 . . ?
C00H C00K C00D 122.7(8) . . ?
C00H C00K H00K 118.7 . . ?
C00I C00L H00L 121.0 . . ?
C00N C00L C00I 118.0(9) . . ?
C00N C00L H00L 121.0 . . ?
C00D C00M H00M 119.6 . . ?
C00D C00M C00O 120.8(8) . . ?
C00O C00M H00M 119.6 . . ?
C00G C00N H00N 119.6 . . ?
C00L C00N C00G 120.8(9) . . ?
C00L C00N H00N 119.6 . . ?
C00F C00O H00O 119.3 . . ?
C00M C00O C00F 121.4(9) . . ?
C00M C00O H00O 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N002 C00A C00B 4.9(9) . . . . ?
Ru01 N002 C00A C00D -177.1(6) . . . . ?
Ru01 N002 C00F C00O 176.3(6) . . . . ?
Ru01 N005 C00B C00A -2.6(8) . . . . ?
Ru01 N005 C00B C00G 175.2(6) . . . . ?
Ru01 N005 C00I C00L -173.4(7) . . . . ?
N002 C00A C00B N005 -1.6(10) . . . . ?
N002 C00A C00B C00G -179.4(7) . . . . ?
N002 C00A C00D C00K 179.6(8) . . . . ?
N002 C00A C00D C00M -0.4(12) . . . . ?
N002 C00F C00O C00M 0.9(14) . . . . ?
N005 C00B C00G C00H -178.7(7) . . . . ?
N005 C00B C00G C00N 0.2(12) . . . . ?
N005 C00I C00L C00N -2.8(15) . . . . ?
C00A N002 C00F C00O 0.3(12) . . . . ?
C00A C00B C00G C00H -1.0(11) . . . . ?
C00A C00B C00G C00N 177.9(8) . . . . ?
C00A C00D C00K C00H 0.9(13) . . . . ?
C00A C00D C00M C00O 1.6(14) . . . . ?
C00B N005 C00I C00L 3.7(13) . . . . ?
C00B C00A C00D C00K -2.3(11) . . . . ?
C00B C00A C00D C00M 177.7(8) . . . . ?
C00B C00G C00H C00K -0.5(13) . . . . ?
C00B C00G C00N C00L 0.8(13) . . . . ?
C00D C00A C00B N005 -179.7(7) . . . . ?
C00D C00A C00B C00G 2.4(11) . . . . ?
C00D C00M C00O C00F -1.9(15) . . . . ?
C00F N002 C00A C00B -178.6(7) . . . . ?
C00F N002 C00A C00D -0.5(12) . . . . ?
C00G C00H C00K C00D 0.5(15) . . . . ?
C00H C00G C00N C00L 179.7(9) . . . . ?
C00I N005 C00B C00A 179.8(7) . . . . ?
C00I N005 C00B C00G -2.4(11) . . . . ?
C00I C00L C00N C00G 0.4(14) . . . . ?
C00K C00D C00M C00O -178.4(9) . . . . ?
C00M C00D C00K C00H -179.1(10) . . . . ?
C00N C00G C00H C00K -179.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
