# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_kka17-09jl15
_database_code_depnum_ccdc_archive 'CCDC 1516744'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_kka17-09jl15        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.903 Note
RESPONSE: The _diffrn_reflns_theta_min and _diffrn_reflns_theta_max parameters have been 2.42 and 29.18, respectively. This values are usually acceptable for data collections of metallo-organic compounds 
;
# Added during the CSD deposition process: Friday 11 November 2016 01:10 PM
# end Validation Reply Form

###################### 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
fac,cis-[RuII(CO)3Cl2(N3-MethylBenzImidazole)]
;
_chemical_name_common            fac,cis-[RuII(CO)3Cl2(MBI)]
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H8 Cl2 N2 O3 Ru'
_chemical_formula_sum            'C11 H8 Cl2 N2 O3 Ru'
_chemical_formula_weight         388.16

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   7.4138(9)
_cell_length_b                   20.935(3)
_cell_length_c                   9.771(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.94(1)
_cell_angle_gamma                90.00
_cell_volume                     1425.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14918
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      29.18

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   
;
 CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 16.0827
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14918
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         29.18
_reflns_number_total             3483
_reflns_number_gt                2242
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-32 (Farrugia, 1998)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3483
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_restrained_S_all      0.842
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.0677(3) 0.66026(12) 0.9780(3) 0.0728(7) Uani 1 1 d . . .
O1 O 0.3918(3) 0.76875(11) 0.7390(3) 0.0726(7) Uani 1 1 d . . .
C13 C -0.1141(5) 0.71026(16) 0.6038(4) 0.0660(10) Uani 1 1 d . . .
H4A H 0.485(3) 0.6653(11) 1.000(3) 0.031(7) Uiso 1 1 d . . .
H2A H 0.257(3) 0.5318(10) 0.580(2) 0.027(6) Uiso 1 1 d . . .
H5A H 0.752(4) 0.6392(13) 1.191(3) 0.048(8) Uiso 1 1 d . . .
H11A H 0.473(5) 0.4345(16) 0.600(4) 0.089(13) Uiso 1 1 d . . .
H6A H 0.920(4) 0.5433(14) 1.197(3) 0.073(10) Uiso 1 1 d . . .
H13A H 0.572(4) 0.4145(15) 0.744(3) 0.062(11) Uiso 1 1 d . . .
H12A H 0.680(4) 0.4530(16) 0.668(3) 0.081(12) Uiso 1 1 d . . .
H7A H 0.818(4) 0.4793(13) 0.975(3) 0.044(8) Uiso 1 1 d . . .
Ru1 Ru 0.11014(3) 0.658577(10) 0.68173(2) 0.03709(8) Uani 1 1 d . . .
Cl1 Cl 0.13204(12) 0.65788(4) 0.44171(8) 0.0639(2) Uani 1 1 d . . .
Cl2 Cl -0.10646(10) 0.56943(4) 0.62454(10) 0.0626(2) Uani 1 1 d . . .
N3A N 0.3381(3) 0.59246(10) 0.7480(2) 0.0340(5) Uani 1 1 d . . .
C11 C 0.2861(4) 0.72827(15) 0.7199(3) 0.0489(8) Uani 1 1 d . . .
N1A N 0.5037(3) 0.50537(10) 0.7411(2) 0.0361(5) Uani 1 1 d . . .
C9A C 0.4947(3) 0.58921(12) 0.8773(3) 0.0323(6) Uani 1 1 d . . .
C8A C 0.5980(3) 0.53444(12) 0.8723(3) 0.0356(6) Uani 1 1 d . . .
C12 C 0.0855(4) 0.65927(14) 0.8674(4) 0.0471(7) Uani 1 1 d . . .
C2A C 0.3502(4) 0.54141(13) 0.6723(3) 0.0354(6) Uani 1 1 d . . .
O3 O -0.2509(4) 0.73690(13) 0.5542(4) 0.1210(12) Uani 1 1 d . . .
C7A C 0.7599(4) 0.51647(16) 0.9893(3) 0.0468(8) Uani 1 1 d . . .
C4A C 0.5519(4) 0.62908(15) 0.9979(3) 0.0407(7) Uani 1 1 d . . .
C10A C 0.5636(6) 0.44761(18) 0.6864(4) 0.0527(9) Uani 1 1 d . . .
C6A C 0.8126(4) 0.55583(17) 1.1071(4) 0.0545(9) Uani 1 1 d . . .
C5A C 0.7126(4) 0.61145(18) 1.1115(3) 0.0524(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O2 0.0924(18) 0.0698(17) 0.0729(16) -0.0108(15) 0.0497(15) -0.0128(13)
O1 0.0797(16) 0.0553(16) 0.0788(17) 0.0005(13) 0.0218(13) -0.0245(13)
C13 0.059(2) 0.046(2) 0.079(2) -0.0034(19) 0.0059(19) 0.0092(16)
Ru1 0.03682(12) 0.02971(12) 0.03911(13) -0.00255(12) 0.00564(9) 0.00409(10)
Cl1 0.0840(6) 0.0640(5) 0.0358(4) 0.0030(4) 0.0104(4) 0.0152(5)
Cl2 0.0422(4) 0.0461(5) 0.0876(6) -0.0142(4) 0.0067(4) -0.0071(3)
N3A 0.0299(11) 0.0362(13) 0.0327(12) -0.0007(11) 0.0067(9) 0.0020(9)
C11 0.0546(19) 0.0450(19) 0.0428(18) -0.0016(15) 0.0111(15) 0.0044(15)
N1A 0.0366(12) 0.0341(12) 0.0413(13) 0.0000(11) 0.0182(11) 0.0043(10)
C9A 0.0258(13) 0.0365(15) 0.0344(14) 0.0032(12) 0.0102(12) -0.0048(11)
C8A 0.0295(13) 0.0395(16) 0.0413(15) 0.0088(13) 0.0167(12) 0.0016(12)
C12 0.0455(16) 0.0357(16) 0.064(2) -0.0079(18) 0.0242(15) -0.0032(14)
C2A 0.0343(15) 0.0382(16) 0.0338(15) -0.0017(13) 0.0116(13) 0.0002(12)
O3 0.0724(17) 0.077(2) 0.176(3) 0.005(2) -0.0053(18) 0.0429(15)
C7A 0.0316(16) 0.050(2) 0.059(2) 0.0166(17) 0.0151(15) 0.0038(14)
C4A 0.0379(16) 0.0406(17) 0.0417(17) -0.0004(15) 0.0111(14) -0.0035(13)
C10A 0.059(2) 0.046(2) 0.060(2) -0.0012(19) 0.029(2) 0.0128(16)
C6A 0.0330(17) 0.072(3) 0.0475(19) 0.0165(18) -0.0003(15) -0.0096(16)
C5A 0.0453(18) 0.065(2) 0.0409(18) 0.0001(17) 0.0066(15) -0.0153(17)

_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
O2 C12 1.132(3) . ?
O1 C11 1.126(3) . ?
C13 O3 1.113(3) . ?
C13 Ru1 1.911(3) . ?
Ru1 C12 1.885(3) . ?
Ru1 C11 1.907(3) . ?
Ru1 N3A 2.108(2) . ?
Ru1 Cl2 2.4005(8) . ?
Ru1 Cl1 2.4056(9) . ?
N3A C2A 1.320(3) . ?
N3A C9A 1.396(3) . ?
N1A C2A 1.340(3) . ?
N1A C8A 1.375(3) . ?
N1A C10A 1.451(4) . ?
C9A C4A 1.387(4) . ?
C9A C8A 1.389(3) . ?
C8A C7A 1.397(3) . ?
C7A C6A 1.360(4) . ?
C4A C5A 1.373(4) . ?
C6A C5A 1.389(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
O3 C13 Ru1 175.5(3) . . ?
C12 Ru1 C11 95.18(12) . . ?
C12 Ru1 C13 91.30(14) . . ?
C11 Ru1 C13 95.09(14) . . ?
C12 Ru1 N3A 92.29(10) . . ?
C11 Ru1 N3A 91.09(10) . . ?
C13 Ru1 N3A 172.55(11) . . ?
C12 Ru1 Cl2 87.33(9) . . ?
C11 Ru1 Cl2 177.34(9) . . ?
C13 Ru1 Cl2 85.73(10) . . ?
N3A Ru1 Cl2 87.92(6) . . ?
C12 Ru1 Cl1 178.40(9) . . ?
C11 Ru1 Cl1 85.76(9) . . ?
C13 Ru1 Cl1 87.34(11) . . ?
N3A Ru1 Cl1 88.97(6) . . ?
Cl2 Ru1 Cl1 91.75(3) . . ?
C2A N3A C9A 105.9(2) . . ?
C2A N3A Ru1 124.04(17) . . ?
C9A N3A Ru1 129.97(17) . . ?
O1 C11 Ru1 177.8(3) . . ?
C2A N1A C8A 107.1(2) . . ?
C2A N1A C10A 126.8(3) . . ?
C8A N1A C10A 126.1(3) . . ?
C4A C9A C8A 120.9(2) . . ?
C4A C9A N3A 131.2(2) . . ?
C8A C9A N3A 107.9(2) . . ?
N1A C8A C9A 106.7(2) . . ?
N1A C8A C7A 131.7(3) . . ?
C9A C8A C7A 121.6(3) . . ?
O2 C12 Ru1 178.8(3) . . ?
N3A C2A N1A 112.5(2) . . ?
C6A C7A C8A 116.6(3) . . ?
C5A C4A C9A 117.0(3) . . ?
C7A C6A C5A 122.1(3) . . ?
C4A C5A C6A 121.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.903
_diffrn_reflns_theta_full        29.18
_diffrn_measured_fraction_theta_full 0.903
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_mm43scuro2
_database_code_depnum_ccdc_archive 'CCDC 1516745'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_mm43scuro2          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.847 Note
RESPONSE: The _diffrn_reflns_theta_min and _diffrn_reflns_theta_max parameters have been 2.32 and 29.13, respectively. This values are usually acceptable for data collections of metallo-organic compounds 
;
_vrf_PLAT026_mm43scuro2          
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         35 %
RESPONSE: This can be explained with the small dimensions of the crystals
;
_vrf_PLAT213_mm43scuro2          
;
PROBLEM: Atom C8B             has ADP max/min Ratio .....        4.6 prolat
RESPONSE: Statistical disorder might explain these values
;
_vrf_PLAT213_mm43scuro2_2        
;
PROBLEM: Atom C10B            has ADP max/min Ratio .....        4.2 prolat
RESPONSE: Statistical disorder might explain these values
;
_vrf_PLAT230_mm43scuro2          
;
PROBLEM: Hirshfeld Test Diff for    N1B    --  C2B     ..        7.1 s.u.
RESPONSE: Statistical disorder might explain these values
;
_vrf_PLAT230_mm43scuro2_2        
;
PROBLEM: Hirshfeld Test Diff for    N1B    --  C10B    ..        7.6 s.u.
RESPONSE: Statistical disorder might explain these values
;
_vrf_PLAT230_mm43scuro2_3        
;
PROBLEM: Hirshfeld Test Diff for    N3B    --  C2B     ..       11.0 s.u.
RESPONSE: Statistical disorder might explain these values
;
_vrf_PLAT230_mm43scuro2_4        
;
PROBLEM: Hirshfeld Test Diff for    C5B    --  C6B     ..        7.3 s.u.
RESPONSE: Statistical disorder might explain these values
;
_vrf_PLAT230_mm43scuro2_5        
;
PROBLEM: Hirshfeld Test Diff for    C7B    --  C8B     ..        9.9 s.u.
RESPONSE: Statistical disorder might explain these values
;
_vrf_PLAT241_mm43scuro2          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C5B Check
RESPONSE: Statistical disorder might explain these values
;
# Added during the CSD deposition process: Friday 11 November 2016 01:10 PM
# end Validation Reply Form

######################

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            cis,trans-[RuII(CO)2Cl2(MBI)2]
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 Cl2 N4 O2 Ru'
_chemical_formula_sum            'C18 H16 Cl2 N4 O2 Ru'
_chemical_formula_weight         492.32

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.818(5)
_cell_length_b                   11.653(5)
_cell_length_c                   13.918(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.766(5)
_cell_angle_gamma                90.00
_cell_volume                     2000.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8991
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      29.13

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.898

_exptl_absorpt_process_details   
;
 CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 16.0827
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8991
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.2031
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         29.13
_reflns_number_total             4565
_reflns_number_gt                1614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-32 (Farrugia, 1998)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0355P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4565
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   0.689
_refine_ls_restrained_S_all      0.689
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.69038(4) 0.64963(3) 0.55517(4) 0.05230(17) Uani 1 1 d . . .
N3A N 0.6804(4) 0.8267(4) 0.5174(4) 0.0628(13) Uani 1 1 d . . .
C9A C 0.6586(4) 0.9206(6) 0.5660(5) 0.0639(17) Uani 1 1 d . . .
N1A N 0.6680(4) 0.9783(4) 0.4169(4) 0.0723(15) Uani 1 1 d . . .
C8A C 0.6504(4) 1.0211(5) 0.5076(4) 0.0514(15) Uani 1 1 d . . .
C4A C 0.6443(4) 0.9318(5) 0.6585(5) 0.0626(17) Uani 1 1 d . . .
H4A H 0.6517 0.8692 0.7012 0.075 Uiso 1 1 calc R . .
C10A C 0.6663(5) 1.0455(5) 0.3301(5) 0.100(2) Uani 1 1 d . . .
H10C H 0.6529 1.1245 0.3425 0.149 Uiso 1 1 calc R . .
H10A H 0.6099 1.0181 0.2744 0.149 Uiso 1 1 calc R . .
H10B H 0.7349 1.0391 0.3152 0.149 Uiso 1 1 calc R . .
C5A C 0.6180(5) 1.0404(6) 0.6877(5) 0.079(2) Uani 1 1 d . . .
H5A H 0.6045 1.0476 0.7498 0.095 Uiso 1 1 calc R . .
C2A C 0.6846(4) 0.8678(6) 0.4263(5) 0.0712(17) Uani 1 1 d . . .
H2A H 0.6980 0.8217 0.3764 0.085 Uiso 1 1 calc R . .
C6A C 0.6112(5) 1.1346(6) 0.6314(6) 0.086(2) Uani 1 1 d . . .
H6A H 0.5962 1.2054 0.6555 0.103 Uiso 1 1 calc R . .
Cl1 Cl 0.57017(13) 0.61698(12) 0.39239(12) 0.0780(5) Uani 1 1 d . . .
Cl2 Cl 0.81525(14) 0.68550(13) 0.71544(13) 0.0873(5) Uani 1 1 d . . .
N3B N 0.8217(4) 0.6390(4) 0.4892(4) 0.0691(14) Uani 1 1 d . . .
C7A C 0.6272(5) 1.1259(5) 0.5337(6) 0.081(2) Uani 1 1 d . . .
H7A H 0.6217 1.1889 0.4916 0.097 Uiso 1 1 calc R . .
C11 C 0.5732(5) 0.6575(4) 0.6106(4) 0.0588(16) Uani 1 1 d . . .
C12 C 0.7016(5) 0.4894(5) 0.5812(4) 0.0579(17) Uani 1 1 d . . .
O1 O 0.5028(4) 0.6678(3) 0.6430(3) 0.0841(14) Uani 1 1 d . . .
O2 O 0.7040(2) 0.3996(3) 0.5956(2) 0.0992(17) Uani 1 1 d . . .
C8B C 0.9611(2) 0.6669(3) 0.4267(2) 0.129(4) Uani 1 1 d R . .
C9B C 0.9070(2) 0.7059(3) 0.4945(2) 0.086(2) Uani 1 1 d R . .
C4B C 0.9454(2) 0.8014(3) 0.5534(2) 0.137(3) Uani 1 1 d R . .
H4B H 0.9092 0.8275 0.5987 0.165 Uiso 1 1 calc R . .
C5B C 1.0377(2) 0.8579(3) 0.5444(2) 0.239(7) Uani 1 1 d R . .
H5B H 1.0634 0.9219 0.5838 0.287 Uiso 1 1 calc R . .
C6B C 1.0918(2) 0.8190(3) 0.4766(2) 0.212(7) Uani 1 1 d R . .
H6B H 1.1536 0.8568 0.4706 0.255 Uiso 1 1 calc R . .
C7B C 1.0535(2) 0.7235(3) 0.4178(2) 0.197(6) Uani 1 1 d R . .
H7B H 1.0897 0.6974 0.3724 0.237 Uiso 1 1 calc R . .
C10B C 0.9400(2) 0.4927(3) 0.3077(2) 0.210(6) Uani 1 1 d R . .
H10E H 0.8871 0.4327 0.2878 0.315 Uiso 1 1 calc R . .
H10D H 1.0102 0.4594 0.3354 0.315 Uiso 1 1 calc R . .
H10F H 0.9412 0.5384 0.2507 0.315 Uiso 1 1 calc R . .
N1B N 0.9100(7) 0.5693(6) 0.3873(6) 0.128(3) Uani 1 1 d . . .
C2B C 0.8259(6) 0.5550(8) 0.4212(5) 0.109(3) Uani 1 1 d . . .
H2B H 0.7756 0.4961 0.4021 0.130 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0599(3) 0.0519(3) 0.0479(3) -0.0018(3) 0.0195(2) 0.0020(3)
N3A 0.064(3) 0.075(3) 0.052(3) -0.003(3) 0.021(3) -0.002(3)
C9A 0.053(4) 0.083(5) 0.057(5) -0.014(4) 0.017(4) -0.016(3)
N1A 0.078(4) 0.069(4) 0.067(4) 0.001(3) 0.015(3) -0.007(3)
C8A 0.059(4) 0.055(4) 0.041(4) 0.001(3) 0.015(3) -0.007(3)
C4A 0.072(4) 0.065(4) 0.054(5) -0.007(3) 0.022(4) 0.002(3)
C10A 0.111(6) 0.119(5) 0.061(5) 0.050(4) 0.011(4) -0.022(5)
C5A 0.093(5) 0.075(5) 0.076(5) 0.006(4) 0.033(4) -0.002(4)
C2A 0.073(4) 0.073(5) 0.066(5) -0.005(4) 0.016(4) 0.003(4)
C6A 0.098(5) 0.071(5) 0.091(6) -0.025(5) 0.031(5) 0.002(4)
Cl1 0.0768(12) 0.0941(11) 0.0593(11) -0.0080(9) 0.0120(10) -0.0001(9)
Cl2 0.0888(13) 0.0986(11) 0.0707(13) -0.0088(9) 0.0152(10) -0.0021(10)
N3B 0.053(3) 0.106(4) 0.051(3) 0.007(3) 0.018(3) 0.009(3)
C7A 0.083(5) 0.052(4) 0.102(6) -0.005(4) 0.014(4) -0.002(3)
C11 0.082(5) 0.039(3) 0.054(4) 0.000(3) 0.016(4) 0.004(3)
C12 0.048(4) 0.083(4) 0.048(5) -0.008(4) 0.020(3) 0.000(4)
O1 0.097(4) 0.073(3) 0.101(4) 0.006(2) 0.057(3) 0.004(3)
O2 0.116(4) 0.074(3) 0.118(5) 0.000(3) 0.050(4) 0.015(3)
C8B 0.051(5) 0.215(10) 0.146(10) 0.122(8) 0.070(6) 0.044(6)
C9B 0.064(5) 0.122(6) 0.064(5) 0.032(4) 0.005(4) 0.005(5)
C4B 0.104(7) 0.149(7) 0.153(10) 0.042(6) 0.025(7) -0.015(6)
C5B 0.100(9) 0.306(15) 0.293(17) 0.159(13) 0.023(10) -0.053(9)
C6B 0.080(7) 0.349(17) 0.216(15) 0.103(13) 0.054(9) -0.033(9)
C7B 0.106(9) 0.347(16) 0.126(10) 0.078(11) 0.009(8) 0.061(10)
C10B 0.267(12) 0.312(12) 0.075(7) 0.044(7) 0.087(8) 0.231(10)
N1B 0.133(7) 0.135(6) 0.113(7) 0.064(5) 0.032(6) 0.056(5)
C2B 0.083(6) 0.202(9) 0.050(6) 0.061(5) 0.033(5) 0.048(6)

_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 C11 1.868(7) . ?
Ru1 C12 1.900(6) . ?
Ru1 N3A 2.125(4) . ?
Ru1 N3B 2.128(5) . ?
Ru1 Cl1 2.3990(18) . ?
Ru1 Cl2 2.4025(19) . ?
N3A C9A 1.355(7) . ?
N3A C2A 1.370(6) . ?
C9A C4A 1.355(7) . ?
C9A C8A 1.414(7) . ?
N1A C2A 1.307(6) . ?
N1A C8A 1.430(7) . ?
N1A C10A 1.435(7) . ?
C8A C7A 1.330(7) . ?
C4A C5A 1.398(7) . ?
C5A C6A 1.338(7) . ?
C6A C7A 1.433(8) . ?
N3B C9B 1.329(5) . ?
N3B C2B 1.372(9) . ?
C11 O1 1.119(6) . ?
C12 O2 1.064(5) . ?
C8B N1B 1.352(8) . ?
C8B C9B 1.3900 . ?
C8B C7B 1.3900 . ?
C9B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C10B N1B 1.550(9) . ?
N1B C2B 1.300(8) . ?

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
C11 Ru1 C12 89.8(2) . . ?
C11 Ru1 N3A 93.1(2) . . ?
C12 Ru1 N3A 176.3(2) . . ?
C11 Ru1 N3B 178.8(2) . . ?
C12 Ru1 N3B 89.8(2) . . ?
N3A Ru1 N3B 87.20(18) . . ?
C11 Ru1 Cl1 90.89(19) . . ?
C12 Ru1 Cl1 91.16(18) . . ?
N3A Ru1 Cl1 86.58(14) . . ?
N3B Ru1 Cl1 87.91(15) . . ?
C11 Ru1 Cl2 90.90(18) . . ?
C12 Ru1 Cl2 89.83(18) . . ?
N3A Ru1 Cl2 92.34(14) . . ?
N3B Ru1 Cl2 90.30(15) . . ?
Cl1 Ru1 Cl2 177.96(6) . . ?
C9A N3A C2A 104.2(5) . . ?
C9A N3A Ru1 131.9(4) . . ?
C2A N3A Ru1 123.6(4) . . ?
C4A C9A N3A 130.7(6) . . ?
C4A C9A C8A 117.3(6) . . ?
N3A C9A C8A 112.0(6) . . ?
C2A N1A C8A 108.4(5) . . ?
C2A N1A C10A 126.0(6) . . ?
C8A N1A C10A 125.6(5) . . ?
C7A C8A C9A 126.2(6) . . ?
C7A C8A N1A 131.4(6) . . ?
C9A C8A N1A 102.4(5) . . ?
C9A C4A C5A 118.0(6) . . ?
C6A C5A C4A 123.7(6) . . ?
N1A C2A N3A 113.0(6) . . ?
C5A C6A C7A 119.6(6) . . ?
C9B N3B C2B 105.7(5) . . ?
C9B N3B Ru1 132.7(4) . . ?
C2B N3B Ru1 121.5(5) . . ?
C8A C7A C6A 115.1(6) . . ?
O1 C11 Ru1 176.6(5) . . ?
O2 C12 Ru1 177.3(5) . . ?
N1B C8B C9B 105.9(4) . . ?
N1B C8B C7B 133.9(4) . . ?
C9B C8B C7B 120.0 . . ?
N3B C9B C8B 109.0(3) . . ?
N3B C9B C4B 131.0(3) . . ?
C8B C9B C4B 120.0 . . ?
C5B C4B C9B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C2B N1B C8B 108.5(8) . . ?
C2B N1B C10B 125.2(8) . . ?
C8B N1B C10B 126.0(6) . . ?
N1B C2B N3B 110.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.847
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.847
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_mm129-14jl15
_database_code_depnum_ccdc_archive 'CCDC 1516746'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;


_vrf_PLAT029_mm129-14jl15        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.883 Note
RESPONSE: The _diffrn_reflns_theta_min and _diffrn_reflns_theta_max parameters have been 2.39 and 29.23, respectively. This values are usually acceptable for data collections of metallo-organic compounds 
;

_vrf_PLAT412_mm129-14jl15        
;
PROBLEM: Short Intra XH3 .. XHn     H10A   ..  H10D    ..       1.70 Ang.
RESPONSE: Statistical disorder of hydrogen atoms of CH3 groups, might explain this value
;

# END VALIDATION REPLAY FORM


# Added during the CSD deposition process: Friday 11 November 2016 01:10 PM
# end Validation Reply Form

######################


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            fac,cis-[RuII(CO)3Cl2(DMBI)]
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Cl2 N2 O3 Ru'
_chemical_formula_sum            'C12 H10 Cl2 N2 O3 Ru'
_chemical_formula_weight         402.19

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   10.4194(3)
_cell_length_b                   10.4212(4)
_cell_length_c                   14.7120(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1597.5(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7473
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.23

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   
;
 CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
;
 ?
;


_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 16.0827
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7473
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         29.23
_reflns_number_total             3526
_reflns_number_gt                2819
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-32 (Farrugia, 1998)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         3526
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.874
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.21665(3) -0.18188(3) 0.59770(2) 0.03789(9) Uani 1 1 d . . .
Cl1 Cl 0.18819(10) -0.27099(11) 0.74676(7) 0.0607(3) Uani 1 1 d . . .
N3A N 0.2023(3) 0.0028(3) 0.65491(19) 0.0410(7) Uani 1 1 d . . .
O1 O 0.5020(2) -0.1927(3) 0.6344(2) 0.0624(8) Uani 1 1 d . . .
N1A N 0.1192(3) 0.1606(3) 0.7353(2) 0.0458(8) Uani 1 1 d . . .
H1A H 0.0670 0.2016 0.7700 0.055 Uiso 1 1 calc R . .
C7A C 0.2868(4) 0.3280(4) 0.7031(2) 0.0483(8) Uani 1 1 d . . .
H7A H 0.2513 0.3929 0.7386 0.058 Uiso 1 1 calc R . .
O2 O 0.2538(3) -0.0674(3) 0.4108(2) 0.0719(9) Uani 1 1 d . . .
C2A C 0.1073(3) 0.0386(4) 0.7090(3) 0.0451(9) Uani 1 1 d . . .
H2A H 0.0403 -0.0149 0.7266 0.054 Uiso 1 1 calc R . .
C8A C 0.2292(4) 0.2095(3) 0.6974(2) 0.0388(9) Uani 1 1 d . . .
C4A C 0.3907(3) 0.1328(3) 0.5945(3) 0.0436(9) Uani 1 1 d . . .
H4A H 0.4242 0.0687 0.5575 0.052 Uiso 1 1 calc R . .
C5A C 0.4496(3) 0.2513(4) 0.6001(3) 0.0474(9) Uani 1 1 d . . .
C9A C 0.2802(4) 0.1113(3) 0.6454(2) 0.0382(8) Uani 1 1 d . . .
C6A C 0.3984(4) 0.3483(3) 0.6551(3) 0.0474(10) Uani 1 1 d . . .
C11 C 0.3955(4) -0.1883(4) 0.6189(2) 0.0450(9) Uani 1 1 d . . .
C10A C 0.5709(4) 0.2773(4) 0.5424(3) 0.0775(15) Uani 1 1 d . . .
H10A H 0.5997 0.3636 0.5527 0.116 Uiso 1 1 calc R . .
H10B H 0.5509 0.2662 0.4792 0.116 Uiso 1 1 calc R . .
H10C H 0.6374 0.2183 0.5595 0.116 Uiso 1 1 calc R . .
C10B C 0.4652(4) 0.4760(4) 0.6625(3) 0.0681(14) Uani 1 1 d . . .
H10D H 0.5409 0.4754 0.6253 0.102 Uiso 1 1 calc R . .
H10E H 0.4888 0.4912 0.7246 0.102 Uiso 1 1 calc R . .
H10F H 0.4085 0.5427 0.6423 0.102 Uiso 1 1 calc R . .
C12 C 0.2391(3) -0.1108(4) 0.4808(3) 0.0441(10) Uani 1 1 d . . .
Cl2 Cl -0.01359(8) -0.17848(11) 0.57887(6) 0.0510(2) Uani 1 1 d . . .
O3 O 0.2038(3) -0.4530(3) 0.5220(2) 0.0823(10) Uani 1 1 d . . .
C13 C 0.2135(4) -0.3538(4) 0.5489(3) 0.0516(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru 0.03471(14) 0.03773(15) 0.04123(15) -0.00078(16) 0.00406(16) -0.00327(15)
Cl1 0.0579(6) 0.0728(7) 0.0513(6) 0.0182(5) 0.0039(5) -0.0080(5)
N3A 0.0356(16) 0.0409(18) 0.0466(19) -0.0053(14) 0.0107(15) 0.0002(16)
O1 0.0398(15) 0.071(2) 0.077(2) -0.0096(18) -0.0058(14) -0.0003(17)
N1A 0.0404(17) 0.047(2) 0.0495(19) -0.0059(17) 0.0131(14) 0.0047(17)
C7A 0.057(2) 0.037(2) 0.050(2) -0.0020(19) -0.002(2) 0.007(2)
O2 0.079(2) 0.086(2) 0.0507(18) 0.0155(18) 0.0186(16) 0.0295(16)
C2A 0.039(2) 0.052(3) 0.044(2) -0.003(2) 0.0097(18) -0.004(2)
C8A 0.043(2) 0.042(2) 0.0305(18) -0.0035(15) 0.0034(16) 0.0024(19)
C4A 0.044(2) 0.041(2) 0.046(2) -0.001(2) 0.012(2) 0.0006(17)
C5A 0.047(2) 0.042(2) 0.053(2) 0.000(2) 0.000(2) -0.0033(18)
C9A 0.0373(18) 0.0382(19) 0.039(2) 0.0005(16) 0.0021(19) 0.004(2)
C6A 0.054(2) 0.037(2) 0.052(2) 0.0083(18) -0.004(2) 0.0009(19)
C11 0.055(2) 0.038(2) 0.042(2) -0.006(2) 0.0083(17) -0.001(2)
C10A 0.069(3) 0.057(3) 0.106(4) 0.007(3) 0.033(3) -0.012(2)
C10B 0.074(3) 0.044(3) 0.087(4) -0.005(3) -0.002(3) -0.023(2)
C12 0.040(2) 0.045(2) 0.047(2) -0.0067(19) 0.0082(17) 0.0102(17)
Cl2 0.0358(4) 0.0649(6) 0.0525(6) 0.0001(6) -0.0014(4) -0.0074(5)
O3 0.088(2) 0.0458(19) 0.113(3) -0.0241(19) -0.014(2) -0.011(2)
C13 0.047(2) 0.046(3) 0.062(3) -0.003(2) 0.000(2) -0.008(2)

_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
Ru C11 1.891(4) . ?
Ru C12 1.887(4) . ?
Ru C13 1.931(4) . ?
Ru N3A 2.105(3) . ?
Ru Cl1 2.3998(10) . ?
Ru Cl2 2.4151(9) . ?
N3A C2A 1.324(4) . ?
N3A C9A 1.399(4) . ?
O1 C11 1.134(4) . ?
N1A C2A 1.335(4) . ?
N1A C8A 1.372(4) . ?
C7A C8A 1.377(5) . ?
C7A C6A 1.377(5) . ?
O2 C12 1.136(4) . ?
C8A C9A 1.384(5) . ?
C4A C5A 1.381(5) . ?
C4A C9A 1.392(5) . ?
C5A C6A 1.401(5) . ?
C5A C10A 1.546(5) . ?
C6A C10B 1.505(5) . ?
O3 C13 1.111(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
C11 Ru C12 92.42(15) . . ?
C11 Ru C13 92.59(18) . . ?
C12 Ru C13 91.56(17) . . ?
C11 Ru N3A 92.09(14) . . ?
C12 Ru N3A 90.83(14) . . ?
C13 Ru N3A 174.64(16) . . ?
C11 Ru Cl1 87.55(11) . . ?
C12 Ru Cl1 179.66(12) . . ?
C13 Ru Cl1 88.78(12) . . ?
N3A Ru Cl1 88.83(8) . . ?
C11 Ru Cl2 176.85(11) . . ?
C12 Ru Cl2 90.73(11) . . ?
C13 Ru Cl2 87.36(13) . . ?
N3A Ru Cl2 87.82(8) . . ?
Cl1 Ru Cl2 89.30(3) . . ?
C2A N3A C9A 105.4(3) . . ?
C2A N3A Ru 123.4(2) . . ?
C9A N3A Ru 131.1(2) . . ?
C2A N1A C8A 108.3(3) . . ?
C8A C7A C6A 118.4(3) . . ?
N3A C2A N1A 111.9(3) . . ?
C7A C8A N1A 132.3(3) . . ?
C7A C8A C9A 122.0(3) . . ?
N1A C8A C9A 105.7(3) . . ?
C5A C4A C9A 118.7(4) . . ?
C4A C5A C6A 120.7(4) . . ?
C4A C5A C10A 119.2(4) . . ?
C6A C5A C10A 120.1(3) . . ?
C8A C9A N3A 108.6(3) . . ?
C8A C9A C4A 119.8(3) . . ?
N3A C9A C4A 131.6(3) . . ?
C7A C6A C5A 120.5(3) . . ?
C7A C6A C10B 119.3(4) . . ?
C5A C6A C10B 120.3(4) . . ?
O1 C11 Ru 177.9(3) . . ?
O2 C12 Ru 179.3(4) . . ?
O3 C13 Ru 175.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.883
_diffrn_reflns_theta_full        29.23
_diffrn_measured_fraction_theta_full 0.883
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.065


#==============================================================================

# START VALIDATION REPLAY FORM

_vrf_PLAT029_kka17-09jl15        
;
ALERT: _diffrn_measured_fraction_theta_full Low ....... 0.903 Note 
RESPONSE: The _diffrn_reflns_theta_min and _diffrn_reflns_theta_max
          parameters have been 2.42 and 29.18, respectively. This values are 
          usually acceptable for data collections of metallo-organic compounds 
;


_vrf_PLAT029_mm43scuro2          
;
ALERT: _diffrn_measured_fraction_theta_full Low ....... 0.847 Note 
RESPONSE: The _diffrn_reflns_theta_min and _diffrn_reflns_theta_max
          parameters have been 2.32 and 29.13, respectively. This values are 
          usually acceptable for data collections of metallo-organic compounds 
;

_vrf_PLAT026_mm43scuro2          
;
ALERT: Ratio Observed / Unique Reflections (too) Low .. 35 % 
RESPONSE: This can be explained with the small dimensions of the crystals  
;

_vrf_PLAT213_mm43scuro2          
;
ALERT: Atom C8B             has ADP max/min Ratio .....        4.6 prolat
       Atom C10B            has ADP max/min Ratio .....        4.2 prolat
RESPONSE: Statistical disorder might explain these values
;

_vrf_PLAT230_mm43scuro2          
;
ALERT: Hirshfeld Test Diff for    N1B    --  C2B     ..        7.1 s.u.  
       Hirshfeld Test Diff for    N1B    --  C10B    ..        7.6 s.u.  
       Hirshfeld Test Diff for    N3B    --  C2B     ..       11.0 s.u.  
       Hirshfeld Test Diff for    C5B    --  C6B     ..        7.3 s.u.  
       Hirshfeld Test Diff for    C7B    --  C8B     ..        9.9 s.u.  
RESPONSE: Statistical disorder might explain these values
;

_vrf_PLAT241_mm43scuro2          
;
ALERT: High MainMol Ueq as Compared to Neighbors of C5B Check 
RESPONSE: Statistical disorder might explain this value
;
