# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_1
_database_code_CSD                  178075

_journal_coden_Cambridge     440

_publ_requested_journal       'New Journal of Chemistry'

loop_
_publ_author_name
'Goswami, Sreebrata'
'Das, Chayan'
'Ghosh, Amit K.'
'Hung, Chen-Hsiung'
'Kamar, Kunal K.'
'Majumdar, Partha'

_publ_contact_author_name     	'Dr Sreebrata Goswami'  
_publ_contact_author_address 
;
Dr Sreebrata Goswami
Inorganic Chemistry
Indian Association for the Cultivation of Science
Jadavpur, Kolkata-700032
Kolkata
West-Bengal
700 032
INDIA
;

_publ_contact_author_email       'ICSG@MAHENDRA.IACS.RES.IN'

_publ_section_title
;
Ruthenium complexes of quinone related N-aryl-1,2-diimines. Metal
mediated synthesis, X-ray structure and chemical reaction
;

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          [RuCl2(bpy)L3]

_chemical_formula_sum 
'C22 H16 Cl4 N4 Ru' 
_chemical_formula_weight          579.26 

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' 
'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    P2(1)/n 

loop_ 
_symmetry_equiv_pos_as_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                    9.8575(17) 
_cell_length_b                    10.3607(17) 
_cell_length_c                    22.020(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.544(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2234.3(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        Cubic 
_exptl_crystal_colour             'dark purple' 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.722 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1152 
_exptl_absorpt_coefficient_mu     1.198 
_exptl_absorpt_correction_type    'Empirical Used SADABS' 
_exptl_absorpt_correction_T_min   0.8592 
_exptl_absorpt_correction_T_max   0.9486 
_exptl_absorpt_process_details    ? 

_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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7791 
_diffrn_reflns_av_R_equivalents   0.0206 
_diffrn_reflns_av_sigmaI/netI     0.0425 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.86 
_diffrn_reflns_theta_max          20.81 
_reflns_number_total              2340 
_reflns_number_gt                 1817 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0020P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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          2340 
_refine_ls_number_parameters      280 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0340 
_refine_ls_R_factor_gt            0.0232 
_refine_ls_wR_factor_ref          0.0353 
_refine_ls_wR_factor_gt           0.0335 
_refine_ls_goodness_of_fit_ref    0.978 
_refine_ls_restrained_S_all       0.978 
_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_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Ru1 Ru 0.41233(3) 0.51282(3) 0.188859(16) 0.03400(11) Uani 1 1 d . . . 
Cl3 Cl 0.08331(11) 0.81467(9) -0.06191(5) 0.0556(3) Uani 1 1 d . . . 
Cl4 Cl 0.36166(12) 0.05573(9) -0.05443(5) 0.0672(4) Uani 1 1 d . . . 
N1 N 0.3344(3) 0.6875(3) 0.18214(15) 0.0363(9) Uani 1 1 d . . . 
H1A H 0.3428 0.7395 0.2128 0.044 Uiso 1 1 calc R . . 
N2 N 0.3386(3) 0.5191(3) 0.10089(13) 0.0291(8) Uani 1 1 d . . . 
Cl1 Cl 0.48911(10) 0.53359(9) 0.29568(5) 0.0504(3) Uani 1 1 d . . . 
Cl2 Cl 0.19764(10) 0.42983(9) 0.21184(5) 0.0464(3) Uani 1 1 d . . . 
C1 C 0.2686(4) 0.7226(4) 0.1290(2) 0.0315(10) Uani 1 1 d . . . 
C2 C 0.2027(4) 0.8430(4) 0.1153(2) 0.0426(12) Uani 1 1 d . . . 
H2 H 0.1988 0.9046 0.1458 0.051 Uiso 1 1 calc R . . 
C3 C 0.1463(4) 0.8667(4) 0.0580(2) 0.0453(12) Uani 1 1 d . . . 
H3 H 0.1041 0.9457 0.0487 0.054 Uiso 1 1 calc R . . 
C4 C 0.1503(4) 0.7724(4) 0.01163(19) 0.0386(11) Uani 1 1 d . . . 
C5 C 0.2066(4) 0.6544(4) 0.0227(2) 0.0357(11) Uani 1 1 d . . . 
H5 H 0.2038 0.5929 -0.0082 0.043 Uiso 1 1 calc R . . 
C6 C 0.2694(4) 0.6266(4) 0.08182(19) 0.0303(10) Uani 1 1 d . . . 
C7 C 0.3420(4) 0.4116(3) 0.06057(18) 0.0317(10) Uani 1 1 d . . . 
C8 C 0.4660(4) 0.3689(3) 0.04394(18) 0.0368(11) Uani 1 1 d . . . 
H8 H 0.5457 0.4142 0.0566 0.044 Uiso 1 1 calc R . . 
C9 C 0.4713(4) 0.2590(4) 0.00865(19) 0.0416(12) Uani 1 1 d . . . 
H9 H 0.5544 0.2302 -0.0024 0.050 Uiso 1 1 calc R . . 
C10 C 0.3543(5) 0.1931(3) -0.00980(18) 0.0418(12) Uani 1 1 d . . . 
C11 C 0.2310(4) 0.2345(4) 0.0060(2) 0.0551(14) Uani 1 1 d . . . 
H11 H 0.1515 0.1892 -0.0071 0.066 Uiso 1 1 calc R . . 
C12 C 0.2254(4) 0.3435(4) 0.0414(2) 0.0489(13) Uani 1 1 d . . . 
H12 H 0.1419 0.3713 0.0524 0.059 Uiso 1 1 calc R . . 
N3 N 0.5014(3) 0.3309(3) 0.18716(14) 0.0357(9) Uani 1 1 d . . . 
N4 N 0.6083(3) 0.5580(3) 0.17443(14) 0.0366(9) Uani 1 1 d . . . 
C13 C 0.4363(4) 0.2169(4) 0.18850(18) 0.0448(12) Uani 1 1 d . . . 
H13 H 0.3425 0.2166 0.1904 0.054 Uiso 1 1 calc R . . 
C14 C 0.5040(5) 0.1001(4) 0.18715(19) 0.0503(13) Uani 1 1 d . . . 
H14 H 0.4564 0.0227 0.1876 0.060 Uiso 1 1 calc R . . 
C15 C 0.6417(5) 0.1006(4) 0.18516(18) 0.0511(13) Uani 1 1 d . . . 
H15 H 0.6891 0.0230 0.1850 0.061 Uiso 1 1 calc R . . 
C16 C 0.7105(4) 0.2162(4) 0.18332(18) 0.0469(12) Uani 1 1 d . . . 
H16 H 0.8045 0.2172 0.1821 0.056 Uiso 1 1 calc R . . 
C17 C 0.6386(4) 0.3302(4) 0.18336(17) 0.0363(11) Uani 1 1 d . . . 
C18 C 0.6981(4) 0.4582(4) 0.17617(17) 0.0390(11) Uani 1 1 d . . . 
C19 C 0.8344(4) 0.4785(4) 0.16843(18) 0.0511(12) Uani 1 1 d . . . 
H19 H 0.8946 0.4093 0.1695 0.061 Uiso 1 1 calc R . . 
C20 C 0.8794(4) 0.6014(5) 0.1592(2) 0.0590(14) Uani 1 1 d . . . 
H20 H 0.9706 0.6160 0.1543 0.071 Uiso 1 1 calc R . . 
C21 C 0.7891(5) 0.7030(4) 0.15734(19) 0.0544(13) Uani 1 1 d . . . 
H21 H 0.8177 0.7869 0.1507 0.065 Uiso 1 1 calc R . . 
C22 C 0.6546(4) 0.6774(4) 0.16551(18) 0.0466(12) Uani 1 1 d . . . 
H22 H 0.5937 0.7461 0.1648 0.056 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 0.0311(2) 0.0357(2) 0.0354(2) 0.00047(18) 0.00475(16) 0.00162(19) 
Cl3 0.0547(8) 0.0618(7) 0.0497(9) 0.0136(6) 0.0033(6) 0.0098(6) 
Cl4 0.0894(10) 0.0449(7) 0.0660(10) -0.0218(6) 0.0037(8) 0.0060(7) 
N1 0.038(2) 0.035(2) 0.037(3) -0.0121(18) 0.009(2) -0.0026(17) 
N2 0.0270(19) 0.0241(19) 0.037(2) -0.0046(18) 0.0089(16) 0.0013(17) 
Cl1 0.0479(7) 0.0642(8) 0.0385(8) 0.0012(6) 0.0029(6) -0.0144(6) 
Cl2 0.0341(7) 0.0492(7) 0.0570(8) 0.0057(6) 0.0094(6) -0.0002(5) 
C1 0.028(3) 0.034(3) 0.033(3) 0.002(2) 0.007(2) 0.001(2) 
C2 0.045(3) 0.036(3) 0.048(4) -0.005(2) 0.009(3) 0.007(2) 
C3 0.046(3) 0.033(3) 0.056(4) 0.008(3) 0.004(3) 0.014(2) 
C4 0.030(3) 0.045(3) 0.040(3) 0.008(3) 0.002(2) 0.005(2) 
C5 0.031(3) 0.039(3) 0.037(3) -0.003(2) 0.005(2) 0.003(2) 
C6 0.028(3) 0.030(3) 0.035(3) -0.002(2) 0.009(2) 0.001(2) 
C7 0.036(3) 0.026(2) 0.033(3) 0.005(2) 0.003(2) 0.003(2) 
C8 0.033(3) 0.037(3) 0.041(3) -0.005(2) 0.005(2) -0.003(2) 
C9 0.042(3) 0.041(3) 0.044(3) -0.003(2) 0.014(3) 0.008(2) 
C10 0.056(3) 0.030(3) 0.039(3) -0.001(2) 0.006(3) 0.002(3) 
C11 0.046(3) 0.052(3) 0.066(4) -0.019(3) 0.006(3) -0.012(3) 
C12 0.032(3) 0.047(3) 0.069(4) -0.016(3) 0.014(3) 0.001(2) 
N3 0.039(3) 0.035(2) 0.033(2) 0.0031(17) 0.0028(19) 0.0019(19) 
N4 0.037(2) 0.039(2) 0.034(2) 0.0062(18) 0.0055(18) 0.000(2) 
C13 0.044(3) 0.049(3) 0.043(3) 0.003(3) 0.009(2) 0.003(3) 
C14 0.067(4) 0.033(3) 0.051(3) 0.003(2) 0.011(3) 0.009(3) 
C15 0.066(4) 0.044(3) 0.043(3) 0.003(2) 0.010(3) 0.024(3) 
C16 0.043(3) 0.059(3) 0.040(3) 0.002(3) 0.007(2) 0.017(3) 
C17 0.033(3) 0.046(3) 0.029(3) 0.004(2) 0.002(2) 0.013(3) 
C18 0.041(3) 0.044(3) 0.032(3) 0.003(2) 0.004(2) 0.006(3) 
C19 0.031(3) 0.071(4) 0.053(3) 0.003(3) 0.008(2) 0.007(3) 
C20 0.031(3) 0.088(4) 0.059(4) 0.009(3) 0.009(3) -0.009(3) 
C21 0.045(3) 0.059(3) 0.058(4) 0.012(3) 0.005(3) -0.015(3) 
C22 0.045(3) 0.044(3) 0.050(3) 0.012(2) 0.001(3) -0.001(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 
Ru1 N1 1.965(3) . ? 
Ru1 N2 1.991(3) . ? 
Ru1 N4 2.047(3) . ? 
Ru1 N3 2.082(3) . ? 
Ru1 Cl2 2.3914(10) . ? 
Ru1 Cl1 2.3971(12) . ? 
Cl3 C4 1.734(4) . ? 
Cl4 C10 1.735(4) . ? 
N1 C1 1.324(4) . ? 
N2 C6 1.348(4) . ? 
N2 C7 1.427(4) . ? 
C1 C2 1.422(5) . ? 
C1 C6 1.438(5) . ? 
C2 C3 1.343(5) . ? 
C3 C4 1.417(5) . ? 
C4 C5 1.353(4) . ? 
C5 C6 1.406(5) . ? 
C7 C12 1.373(5) . ? 
C7 C8 1.388(4) . ? 
C8 C9 1.383(4) . ? 
C9 C10 1.362(5) . ? 
C10 C11 1.371(5) . ? 
C11 C12 1.377(5) . ? 
N3 C13 1.346(4) . ? 
N3 C17 1.364(4) . ? 
N4 C22 1.341(4) . ? 
N4 C18 1.359(4) . ? 
C13 C14 1.384(4) . ? 
C14 C15 1.363(5) . ? 
C15 C16 1.380(5) . ? 
C16 C17 1.378(5) . ? 
C17 C18 1.466(5) . ? 
C18 C19 1.389(5) . ? 
C19 C20 1.371(5) . ? 
C20 C21 1.377(5) . ? 
C21 C22 1.383(5) . ? 

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 
N1 Ru1 N2 78.49(13) . . ? 
N1 Ru1 N4 98.35(12) . . ? 
N2 Ru1 N4 95.03(11) . . ? 
N1 Ru1 N3 174.11(13) . . ? 
N2 Ru1 N3 96.89(12) . . ? 
N4 Ru1 N3 78.28(13) . . ? 
N1 Ru1 Cl2 89.96(8) . . ? 
N2 Ru1 Cl2 89.09(8) . . ? 
N4 Ru1 Cl2 171.31(10) . . ? 
N3 Ru1 Cl2 93.65(10) . . ? 
N1 Ru1 Cl1 93.91(10) . . ? 
N2 Ru1 Cl1 172.40(9) . . ? 
N4 Ru1 Cl1 86.21(9) . . ? 
N3 Ru1 Cl1 90.70(9) . . ? 
Cl2 Ru1 Cl1 90.73(4) . . ? 
C1 N1 Ru1 117.9(3) . . ? 
C6 N2 C7 119.9(3) . . ? 
C6 N2 Ru1 116.5(2) . . ? 
C7 N2 Ru1 123.2(2) . . ? 
N1 C1 C2 126.4(4) . . ? 
N1 C1 C6 114.0(4) . . ? 
C2 C1 C6 119.6(4) . . ? 
C3 C2 C1 119.3(4) . . ? 
C2 C3 C4 120.6(4) . . ? 
C5 C4 C3 122.5(4) . . ? 
C5 C4 Cl3 120.1(3) . . ? 
C3 C4 Cl3 117.4(3) . . ? 
C4 C5 C6 118.7(4) . . ? 
N2 C6 C5 127.7(4) . . ? 
N2 C6 C1 113.0(4) . . ? 
C5 C6 C1 119.3(4) . . ? 
C12 C7 C8 119.1(3) . . ? 
C12 C7 N2 121.0(4) . . ? 
C8 C7 N2 119.8(4) . . ? 
C9 C8 C7 120.1(4) . . ? 
C10 C9 C8 119.7(4) . . ? 
C9 C10 C11 120.8(4) . . ? 
C9 C10 Cl4 119.5(3) . . ? 
C11 C10 Cl4 119.7(4) . . ? 
C10 C11 C12 119.6(4) . . ? 
C7 C12 C11 120.7(4) . . ? 
C13 N3 C17 118.4(3) . . ? 
C13 N3 Ru1 126.2(3) . . ? 
C17 N3 Ru1 115.4(3) . . ? 
C22 N4 C18 118.3(3) . . ? 
C22 N4 Ru1 125.2(3) . . ? 
C18 N4 Ru1 116.4(3) . . ? 
N3 C13 C14 122.3(4) . . ? 
C15 C14 C13 118.9(4) . . ? 
C14 C15 C16 119.9(4) . . ? 
C15 C16 C17 119.3(4) . . ? 
N3 C17 C16 121.3(4) . . ? 
N3 C17 C18 114.4(4) . . ? 
C16 C17 C18 124.2(4) . . ? 
N4 C18 C19 121.1(4) . . ? 
N4 C18 C17 115.1(4) . . ? 
C19 C18 C17 123.7(4) . . ? 
C20 C19 C18 119.5(4) . . ? 
C19 C20 C21 119.7(4) . . ? 
C20 C21 C22 118.4(4) . . ? 
N4 C22 C21 122.9(4) . . ? 

_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              20.81 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.288 
_refine_diff_density_min   -0.273 
_refine_diff_density_rms    0.051