# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1055425'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        
cis-hydroxodichlorodipyridinenitrosylruthenium
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         cis-[Ru(NO)Py2Cl2(OH)]
_chemical_formula_sum            'C20 H22 Cl4 N6 O4 Ru2'
_chemical_formula_weight         754.37

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5946(3)
_cell_length_b                   12.2931(2)
_cell_length_c                   14.9170(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2676.30(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4088
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      30.54

_exptl_crystal_description       brick
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.567
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7766
_exptl_absorpt_correction_T_max  0.8343
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            24394
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.247
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4088
_reflns_number_gt                3211
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²+0.2307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4088
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
RU1 Ru -0.00267(2) 0.67894(2) 0.13291(2) 0.02656(5) Uani 1 1 d . . . . .
CL1 Cl 0.06164(3) 0.50215(3) 0.14361(3) 0.03918(10) Uani 1 1 d . . . . .
CL2 Cl 0.08146(3) 0.71415(3) -0.00032(3) 0.04338(11) Uani 1 1 d . . . . .
N1 N -0.07261(9) 0.82740(10) 0.11678(9) 0.0306(3) Uani 1 1 d . . . . .
N2 N -0.08730(9) 0.64755(10) 0.24349(8) 0.0297(3) Uani 1 1 d . . . . .
N N 0.08258(9) 0.73373(10) 0.20198(9) 0.0353(3) Uani 1 1 d . . . . .
C21 C -0.09814(13) 0.72027(14) 0.30999(11) 0.0389(4) Uani 1 1 d . . . . .
C25 C -0.13740(12) 0.55590(13) 0.24553(11) 0.0353(4) Uani 1 1 d . . . . .
O O 0.13962(10) 0.76540(13) 0.24826(11) 0.0694(4) Uani 1 1 d . . . . .
C15 C -0.16479(12) 0.82848(14) 0.11348(12) 0.0368(4) Uani 1 1 d . . . . .
C11 C -0.02840(12) 0.92223(13) 0.10841(12) 0.0370(4) Uani 1 1 d . . . . .
C24 C -0.20145(12) 0.53748(16) 0.31105(12) 0.0443(4) Uani 1 1 d . . . . .
C12 C -0.07376(15) 1.01909(14) 0.09699(13) 0.0472(5) Uani 1 1 d . . . . .
C14 C -0.21349(14) 0.92248(16) 0.10153(13) 0.0448(4) Uani 1 1 d . . . . .
C22 C -0.16006(15) 0.70534(18) 0.37785(12) 0.0488(5) Uani 1 1 d . . . . .
C13 C -0.16788(15) 1.01926(15) 0.09306(13) 0.0496(5) Uani 1 1 d . . . . .
C23 C -0.21395(14) 0.61335(18) 0.37768(13) 0.0488(5) Uani 1 1 d . . . . .
O1 O -0.10074(8) 0.61751(10) 0.06207(8) 0.0348(3) Uani 1 1 d . . . . .
H11 H 0.0350(12) 0.9201(14) 0.1089(12) 0.035(5) Uiso 1 1 d . . . . .
H15 H -0.1932(12) 0.7637(15) 0.1189(11) 0.039(5) Uiso 1 1 d . . . . .
H12 H -0.0406(14) 1.0778(17) 0.0905(14) 0.053(6) Uiso 1 1 d . . . . .
H21 H -0.0641(12) 0.7825(15) 0.3044(12) 0.045(5) Uiso 1 1 d . . . . .
H14 H -0.2726(14) 0.9203(15) 0.0978(13) 0.047(5) Uiso 1 1 d . . . . .
H25 H -0.1242(12) 0.5076(13) 0.1986(12) 0.039(5) Uiso 1 1 d . . . . .
H23 H -0.2575(13) 0.6043(15) 0.4210(13) 0.052(6) Uiso 1 1 d . . . . .
H13 H -0.1997(14) 1.0852(18) 0.0833(15) 0.065(6) Uiso 1 1 d . . . . .
H22 H -0.1594(14) 0.7546(18) 0.4215(15) 0.066(7) Uiso 1 1 d . . . . .
H24 H -0.2379(14) 0.4738(16) 0.3072(13) 0.056(6) Uiso 1 1 d . . . . .
H1 H -0.0827(15) 0.5856(18) 0.0261(15) 0.060(7) Uiso 1 1 d . . . . .


_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
RU1 N 1.7503(13) . ?
RU1 O1 1.9328(11) . ?
RU1 N2 2.0966(13) . ?
RU1 N1 2.1049(12) . ?
RU1 CL1 2.3727(4) . ?
RU1 CL2 2.3758(4) . ?
N1 C11 1.338(2) . ?
N1 C15 1.346(2) . ?
N2 C25 1.343(2) . ?
N2 C21 1.345(2) . ?
N O 1.1494(17) . ?
C21 C22 1.369(3) . ?
C25 C24 1.371(2) . ?
C15 C14 1.368(2) . ?
C11 C12 1.373(2) . ?
C24 C23 1.375(3) . ?
C12 C13 1.375(3) . ?
C14 C13 1.369(3) . ?
C22 C23 1.377(3) . ?

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
N RU1 O1 177.03(6) . . ?
N RU1 N2 91.51(6) . . ?
O1 RU1 N2 85.52(5) . . ?
N RU1 N1 94.49(6) . . ?
O1 RU1 N1 85.25(5) . . ?
N2 RU1 N1 87.92(5) . . ?
N RU1 CL1 91.82(4) . . ?
O1 RU1 CL1 88.39(4) . . ?
N2 RU1 CL1 90.66(4) . . ?
N1 RU1 CL1 173.57(4) . . ?
N RU1 CL2 93.15(5) . . ?
O1 RU1 CL2 89.81(4) . . ?
N2 RU1 CL2 174.97(4) . . ?
N1 RU1 CL2 89.84(4) . . ?
CL1 RU1 CL2 91.071(15) . . ?
C11 N1 C15 118.02(14) . . ?
C11 N1 RU1 122.15(11) . . ?
C15 N1 RU1 119.82(10) . . ?
C25 N2 C21 118.47(14) . . ?
C25 N2 RU1 119.53(10) . . ?
C21 N2 RU1 121.82(11) . . ?
O N RU1 177.16(13) . . ?
N2 C21 C22 122.26(17) . . ?
N2 C25 C24 121.72(16) . . ?
N1 C15 C14 122.15(17) . . ?
N1 C11 C12 122.31(17) . . ?
C25 C24 C23 119.57(18) . . ?
C11 C12 C13 119.23(18) . . ?
C15 C14 C13 119.56(18) . . ?
C21 C22 C23 119.04(18) . . ?
C14 C13 C12 118.72(17) . . ?
C24 C23 C22 118.85(18) . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1055426'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        
'chloride dichloroaquadipyridinenitrosylruthenium'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         cis-[Ru(NO)Py2Cl2(H2O)]Cl
_chemical_formula_sum            'C10 H12 Cl3 N3 O2 Ru'
_chemical_formula_weight         413.65

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4068(3)
_cell_length_b                   14.0336(3)
_cell_length_c                   16.9426(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2949.91(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6493
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      35.02

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.606
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_T_max  0.7720
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            35112
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         35.023
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6494
_reflns_number_gt                5424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00039(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6494
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   0.732
_refine_ls_restrained_S_all      0.732
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
RU1 Ru 0.72653(2) 0.01180(2) 0.62512(2) 0.01410(5) Uani 1 1 d . . . . .
CL1 Cl 0.81605(3) -0.10311(2) 0.70299(2) 0.02024(7) Uani 1 1 d . . . . .
CL2 Cl 0.66178(3) -0.10729(3) 0.53867(2) 0.02268(8) Uani 1 1 d . . . . .
N1 N 0.66568(9) 0.11686(8) 0.54878(7) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.79818(10) 0.11628(9) 0.69712(6) 0.01631(19) Uani 1 1 d . . . . .
O1 O 0.86466(9) 0.02167(8) 0.56025(7) 0.0193(2) Uani 1 1 d . . . . .
N3 N 0.60601(11) 0.00867(9) 0.67633(8) 0.0185(2) Uani 1 1 d . . . . .
O3 O 0.52282(11) 0.00572(10) 0.70473(8) 0.0336(3) Uani 1 1 d . . . . .
C41 C 0.58580(12) 0.27023(11) 0.52889(10) 0.0241(3) Uani 1 1 d . . . . .
C21 C 0.64263(12) 0.17737(12) 0.41818(9) 0.0240(3) Uani 1 1 d . . . . .
C51 C 0.62148(11) 0.19775(10) 0.57716(8) 0.0199(2) Uani 1 1 d . . . . .
C31 C 0.59795(12) 0.26098(12) 0.44761(10) 0.0250(3) Uani 1 1 d . . . . .
C12 C 0.85749(11) 0.18718(10) 0.66582(8) 0.0195(2) Uani 1 1 d . . . . .
C11 C 0.67453(11) 0.10653(11) 0.46969(8) 0.0198(2) Uani 1 1 d . . . . .
C52 C 0.78861(12) 0.11104(11) 0.77655(8) 0.0207(2) Uani 1 1 d . . . . .
C42 C 0.83690(13) 0.17662(12) 0.82577(9) 0.0252(3) Uani 1 1 d . . . . .
C22 C 0.90868(12) 0.25412(11) 0.71261(9) 0.0235(3) Uani 1 1 d . . . . .
C32 C 0.89810(13) 0.24971(12) 0.79378(9) 0.0260(3) Uani 1 1 d . . . . .
CL13 Cl 0.91116(3) 0.01196(3) 0.38915(2) 0.02131(8) Uani 1 1 d . . . . .
H42 H 0.820(2) 0.166(2) 0.8826(14) 0.051(8) Uiso 1 1 d . . . . .
H21 H 0.656(2) 0.1607(19) 0.3618(14) 0.040(7) Uiso 1 1 d . . . . .
H11 H 0.6999(16) 0.0415(14) 0.4528(11) 0.018(5) Uiso 1 1 d . . . . .
H51 H 0.6168(18) 0.2071(16) 0.6399(14) 0.037(6) Uiso 1 1 d . . . . .
H12 H 0.8650(16) 0.1880(16) 0.6051(12) 0.026(5) Uiso 1 1 d . . . . .
H31 H 0.5777(17) 0.3140(15) 0.4083(11) 0.028(5) Uiso 1 1 d . . . . .
H1A H 0.870(2) 0.0144(15) 0.5248(15) 0.032(7) Uiso 1 1 d . . . . .
H52 H 0.7449(19) 0.0635(17) 0.7984(12) 0.031(5) Uiso 1 1 d . . . . .
H32 H 0.9300(18) 0.2948(15) 0.8243(12) 0.032(6) Uiso 1 1 d . . . . .
H22 H 0.9539(18) 0.3000(16) 0.6895(12) 0.030(5) Uiso 1 1 d . . . . .
H1B H 0.925(2) 0.0107(14) 0.5790(15) 0.031(6) Uiso 1 1 d . . . . .
H41 H 0.5478(16) 0.3272(14) 0.5548(11) 0.023(5) Uiso 1 1 d . . . . .


_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
RU1 N3 1.7293(13) . ?
RU1 O1 2.0407(11) . ?
RU1 N1 2.1016(11) . ?
RU1 N2 2.1043(12) . ?
RU1 CL1 2.3611(3) . ?
RU1 CL2 2.3630(4) . ?
N1 C51 1.3494(18) . ?
N1 C11 1.3523(17) . ?
N2 C12 1.3464(18) . ?
N2 C52 1.3529(17) . ?
N3 O3 1.1396(18) . ?
C41 C51 1.378(2) . ?
C41 C31 1.391(2) . ?
C21 C11 1.381(2) . ?
C21 C31 1.390(2) . ?
C12 C22 1.384(2) . ?
C52 C42 1.379(2) . ?
C42 C32 1.387(3) . ?
C22 C32 1.383(2) . ?

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
N3 RU1 O1 176.48(6) . . ?
N3 RU1 N1 90.92(5) . . ?
O1 RU1 N1 85.56(4) . . ?
N3 RU1 N2 95.29(5) . . ?
O1 RU1 N2 84.85(5) . . ?
N1 RU1 N2 91.13(5) . . ?
N3 RU1 CL1 96.26(4) . . ?
O1 RU1 CL1 87.26(3) . . ?
N1 RU1 CL1 172.76(3) . . ?
N2 RU1 CL1 87.32(3) . . ?
N3 RU1 CL2 89.94(4) . . ?
O1 RU1 CL2 89.98(3) . . ?
N1 RU1 CL2 89.57(3) . . ?
N2 RU1 CL2 174.71(3) . . ?
CL1 RU1 CL2 91.329(13) . . ?
C51 N1 C11 118.45(12) . . ?
C51 N1 RU1 121.12(9) . . ?
C11 N1 RU1 120.37(9) . . ?
C12 N2 C52 118.69(13) . . ?
C12 N2 RU1 121.16(9) . . ?
C52 N2 RU1 120.11(10) . . ?
O3 N3 RU1 174.85(14) . . ?
C51 C41 C31 118.94(14) . . ?
C11 C21 C31 119.68(14) . . ?
N1 C51 C41 122.67(13) . . ?
C41 C31 C21 118.48(14) . . ?
N2 C12 C22 121.79(13) . . ?
N1 C11 C21 121.73(14) . . ?
N2 C52 C42 121.81(14) . . ?
C52 C42 C32 119.69(14) . . ?
C32 C22 C12 119.73(15) . . ?
C22 C32 C42 118.29(14) . . ?

_refine_diff_density_max         1.076
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_D:\KIV-Job\KIV\2016\Makhinya\NEWJCH~1\105425\m25
_database_code_depnum_ccdc_archive 'CCDC 1055427'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        
cis-hydroxodichlorodipyridinenitrosylruthenium
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         cis-[Ru(NO)Py2Cl2(OH)]
_chemical_formula_sum            'C10 H11 Cl2 N3 O2 Ru'
_chemical_formula_weight         377.19

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3824(4)
_cell_length_b                   6.9222(2)
_cell_length_c                   14.4655(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.8180(10)
_cell_angle_gamma                90
_cell_volume                     1362.28(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4112
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      30.51
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.539
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            15005
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.816
_diffrn_reflns_theta_max         30.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4112
_reflns_number_gt                2749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4112
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
RU1 Ru 0.24363(2) 0.75453(3) 0.44067(2) 0.03355(7) Uani 1 1 d . . . . .
CL1 Cl 0.32944(5) 0.51970(10) 0.39368(5) 0.05019(17) Uani 1 1 d . . . . .
CL2 Cl 0.09291(5) 0.59304(11) 0.34120(5) 0.05621(19) Uani 1 1 d . . . . .
N1 N 0.17138(14) 0.9532(3) 0.49116(13) 0.0357(4) Uani 1 1 d . . . . .
N N 0.22253(15) 0.8956(3) 0.33166(14) 0.0412(5) Uani 1 1 d . . . . .
N2 N 0.37837(14) 0.8840(3) 0.54096(13) 0.0347(4) Uani 1 1 d . . . . .
C15 C 0.2012(2) 0.9806(4) 0.59408(18) 0.0434(6) Uani 1 1 d . . . . .
H15 H 0.253769 0.908521 0.642570 0.046(7) Uiso 1 1 calc R . . . .
C11 C 0.09563(19) 1.0604(4) 0.42342(19) 0.0434(6) Uani 1 1 d . . . . .
H11 H 0.073803 1.042503 0.352269 0.055(8) Uiso 1 1 calc R . . . .
C21 C 0.39302(19) 1.0747(4) 0.53568(18) 0.0418(6) Uani 1 1 d . . . . .
H21 H 0.342140 1.148956 0.486368 0.047(7) Uiso 1 1 calc R . . . .
C13 C 0.0801(2) 1.2205(4) 0.5591(3) 0.0544(7) Uani 1 1 d . . . . .
H13 H 0.049586 1.310491 0.582155 0.060(9) Uiso 1 1 calc R . . . .
C12 C 0.0492(2) 1.1942(4) 0.4539(2) 0.0482(7) Uani 1 1 d . . . . .
H12 H -0.002527 1.266688 0.404546 0.059(9) Uiso 1 1 calc R . . . .
C14 C 0.1568(2) 1.1106(4) 0.6290(2) 0.0531(7) Uani 1 1 d . . . . .
H14 H 0.178497 1.124822 0.700332 0.060(8) Uiso 1 1 calc R . . . .
C25 C 0.4521(2) 0.7786(4) 0.61152(19) 0.0440(6) Uani 1 1 d . . . . .
H25 H 0.443247 0.646272 0.614684 0.040(7) Uiso 1 1 calc R . . . .
C24 C 0.5407(2) 0.8595(5) 0.67968(19) 0.0532(7) Uani 1 1 d . . . . .
H24 H 0.590646 0.783196 0.728765 0.058(9) Uiso 1 1 calc R . . . .
C23 C 0.5545(2) 1.0535(5) 0.6745(2) 0.0565(8) Uani 1 1 d . . . . .
H23 H 0.613641 1.110915 0.720715 0.053(8) Uiso 1 1 calc R . . . .
C22 C 0.4800(2) 1.1628(5) 0.6002(2) 0.0524(7) Uani 1 1 d . . . . .
H22 H 0.488595 1.294258 0.593968 0.068(10) Uiso 1 1 calc R . . . .
O O 0.20124(18) 0.9741(3) 0.25495(16) 0.0795(7) Uani 1 1 d . . . . .
O1 O 0.26401(16) 0.5957(3) 0.56062(14) 0.0474(5) Uani 1 1 d . . . . .
H1 H 0.245(2) 0.514(4) 0.560(2) 0.033(9) Uiso 1 1 d . . . . .


_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
RU1 N 1.7514(19) . ?
RU1 O1 1.9520(19) . ?
RU1 N2 2.0970(18) . ?
RU1 N1 2.102(2) . ?
RU1 CL2 2.3626(7) . ?
RU1 CL1 2.3842(7) . ?
N1 C11 1.343(3) . ?
N1 C15 1.351(3) . ?
N O 1.138(2) . ?
N2 C25 1.334(3) . ?
N2 C21 1.347(3) . ?
C15 C14 1.362(4) . ?
C11 C12 1.363(4) . ?
C21 C22 1.366(4) . ?
C13 C14 1.371(4) . ?
C13 C12 1.378(4) . ?
C25 C24 1.375(4) . ?
C24 C23 1.367(4) . ?
C23 C22 1.376(4) . ?

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
N RU1 O1 178.70(9) . . ?
N RU1 N2 95.32(8) . . ?
O1 RU1 N2 85.92(8) . . ?
N RU1 N1 92.42(8) . . ?
O1 RU1 N1 87.22(8) . . ?
N2 RU1 N1 89.55(7) . . ?
N RU1 CL2 89.91(7) . . ?
O1 RU1 CL2 88.84(7) . . ?
N2 RU1 CL2 174.73(5) . . ?
N1 RU1 CL2 89.63(6) . . ?
N RU1 CL1 91.03(7) . . ?
O1 RU1 CL1 89.35(7) . . ?
N2 RU1 CL1 89.35(6) . . ?
N1 RU1 CL1 176.46(5) . . ?
CL2 RU1 CL1 91.16(3) . . ?
C11 N1 C15 117.4(2) . . ?
C11 N1 RU1 121.84(16) . . ?
C15 N1 RU1 120.78(17) . . ?
O N RU1 172.9(2) . . ?
C25 N2 C21 118.3(2) . . ?
C25 N2 RU1 120.54(17) . . ?
C21 N2 RU1 121.13(16) . . ?
N1 C15 C14 122.0(2) . . ?
N1 C11 C12 123.1(2) . . ?
N2 C21 C22 122.4(3) . . ?
C14 C13 C12 118.4(3) . . ?
C11 C12 C13 119.0(3) . . ?
C15 C14 C13 120.1(2) . . ?
N2 C25 C24 122.0(3) . . ?
C23 C24 C25 119.3(3) . . ?
C24 C23 C22 119.3(3) . . ?
C21 C22 C23 118.8(3) . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.077

