# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof. Seiji Ogo'
_publ_contact_author_email       ogotcm@mail.cstm.kyushu-u.ac.jp

_publ_section_title              
;
Ru cyclooctatetraene precursors for MOCVD

;
loop_
_publ_author_name
T.Ando
N.Nakata
K.Suzuki
T.Matsumoto
S.Ogo

# Attachment '- Ru_MeCOT.cif'

#TrackingRef '- Ru_MeCOT.cif'

#-----------------------
data__Ru_MeCOT
_database_code_depnum_ccdc_archive 'CCDC 837556'
#TrackingRef '- Ru_MeCOT.cif'
_audit_creation_date             'Mon Aug 1 11:34:44 2011'
_audit_creation_method           'by teXsan'
_audit_update_record             ?
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C12 H10 O3 Ru '
_chemical_formula_moiety         'C12 H10 O3 Ru '
_chemical_formula_weight         303.28
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a '
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
_cell_length_a                   12.590(4)
_cell_length_b                   7.098(2)
_cell_length_c                   13.565(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.359(5)
_cell_angle_gamma                90
_cell_volume                     1136.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3621
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    123.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600.00
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_type   none
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 28.57
_diffrn_reflns_number            2806
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_theta_max         27.52
_diffrn_measured_fraction_theta_max 0.9886
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.9886
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_ambient_temperature      123.2
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement was carried out using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             2592
_reflns_number_gt                2103
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0523
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         2592
_refine_ls_number_parameters     145
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.01700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0015
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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(1) Ru 0.25071(1) 0.00611(2) 0.31937(1) 0.01480(5) Uani 1.00 1 d . . .
O(1) O 0.2856(1) -0.4091(2) 0.3829(1) 0.0362(5) Uani 1.00 1 d . . .
O(2) O 0.0439(1) 0.0958(2) 0.3808(1) 0.0358(4) Uani 1.00 1 d . . .
O(3) O 0.4194(1) 0.1682(2) 0.5242(1) 0.0341(4) Uani 1.00 1 d . . .
C(1) C 0.2711(2) -0.2539(3) 0.3629(1) 0.0233(5) Uani 1.00 1 d . . .
C(2) C 0.1202(2) 0.0598(3) 0.3591(1) 0.0223(5) Uani 1.00 1 d . . .
C(3) C 0.3575(2) 0.1073(3) 0.4481(1) 0.0227(5) Uani 1.00 1 d . . .
C(4) C 0.1895(2) 0.1671(2) 0.1712(1) 0.0169(4) Uani 1.00 1 d . . .
C(5) C 0.1310(2) -0.0128(2) 0.1509(1) 0.0160(5) Uani 1.00 1 d . . .
C(6) C 0.1336(2) -0.1639(3) 0.0788(1) 0.0197(5) Uani 1.00 1 d . . .
C(7) C 0.2154(2) -0.2529(3) 0.0546(1) 0.0214(5) Uani 1.00 1 d . . .
C(8) C 0.3357(2) -0.2486(3) 0.1058(2) 0.0228(5) Uani 1.00 1 d . . .
C(9) C 0.4025(2) -0.1463(3) 0.1877(1) 0.0221(5) Uani 1.00 1 d . . .
C(10) C 0.3840(2) 0.0172(3) 0.2452(2) 0.0185(5) Uani 1.00 1 d . . .
C(11) C 0.3086(2) 0.1777(3) 0.2138(1) 0.0188(5) Uani 1.00 1 d . . .
C(12) C 0.1209(2) 0.3457(3) 0.1533(1) 0.0240(5) Uani 1.00 1 d . . .
H(1) H 0.0507 0.0150 0.1465 0.0074 Uiso 1.00 1 calc . . .
H(2) H 0.0580 -0.2054 0.0377 0.0074 Uiso 1.00 1 calc . . .
H(3) H 0.1987 -0.3627 -0.0011 0.0074 Uiso 1.00 1 calc . . .
H(4) H 0.3686 -0.3589 0.0847 0.0074 Uiso 1.00 1 calc . . .
H(5) H 0.4836 -0.2020 0.2229 0.0074 Uiso 1.00 1 calc . . .
H(6) H 0.4596 0.0480 0.2954 0.0074 Uiso 1.00 1 calc . . .
H(7) H 0.3437 0.2993 0.2455 0.0074 Uiso 1.00 1 calc . . .
H(8) H 0.1040 0.3786 0.0780 0.0074 Uiso 1.00 1 calc . . .
H(9) H 0.1688 0.4543 0.2025 0.0074 Uiso 1.00 1 calc . . .
H(10) H 0.0471 0.3235 0.1663 0.0074 Uiso 1.00 1 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru(1) 0.01449(10) 0.01818(10) 0.01167(9) 0.00096(6) 0.00448(7) -0.00015(6)
O(1) 0.055(1) 0.0224(8) 0.0301(8) 0.0032(7) 0.0132(7) 0.0031(7)
O(2) 0.0278(8) 0.052(1) 0.0329(8) 0.0150(7) 0.0169(7) 0.0102(8)
O(3) 0.0283(8) 0.0447(10) 0.0232(7) 0.0020(7) 0.0014(6) -0.0125(7)
C(1) 0.026(1) 0.031(1) 0.0134(9) 0.0013(9) 0.0070(8) -0.0013(8)
C(2) 0.024(1) 0.026(1) 0.0152(9) 0.0041(8) 0.0044(8) 0.0033(8)
C(3) 0.024(1) 0.025(1) 0.0214(9) 0.0046(8) 0.0104(8) -0.0013(8)
C(4) 0.0207(9) 0.0171(9) 0.0133(8) -0.0005(7) 0.0064(7) 0.0011(7)
C(5) 0.0147(9) 0.0185(9) 0.0139(9) 0.0003(7) 0.0037(7) 0.0015(7)
C(6) 0.0203(10) 0.0202(9) 0.0162(9) -0.0053(8) 0.0035(7) -0.0001(7)
C(7) 0.031(1) 0.0172(9) 0.0172(9) -0.0045(8) 0.0099(8) -0.0019(7)
C(8) 0.030(1) 0.0181(9) 0.0262(10) 0.0028(8) 0.0171(8) 0.0001(8)
C(9) 0.0191(10) 0.025(1) 0.0242(9) 0.0033(8) 0.0101(8) 0.0015(8)
C(10) 0.0114(9) 0.025(1) 0.0196(10) -0.0028(7) 0.0063(7) -0.0002(7)
C(11) 0.023(1) 0.0179(9) 0.0172(8) -0.0044(8) 0.0096(7) -0.0019(7)
C(12) 0.027(1) 0.021(1) 0.0214(9) 0.0023(8) 0.0047(8) -0.0001(8)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru(1) C(1) 1.927(2) . . yes
Ru(1) C(2) 1.936(2) . . yes
Ru(1) C(3) 1.933(2) . . yes
Ru(1) C(4) 2.205(2) . . yes
Ru(1) C(5) 2.262(2) . . yes
Ru(1) C(10) 2.238(2) . . yes
Ru(1) C(11) 2.189(2) . . yes
O(1) C(1) 1.134(2) . . yes
O(2) C(2) 1.129(2) . . yes
O(3) C(3) 1.140(2) . . yes
C(4) C(5) 1.452(2) . . yes
C(4) C(11) 1.409(3) . . yes
C(4) C(12) 1.505(3) . . yes
C(5) C(6) 1.460(3) . . yes
C(6) C(7) 1.343(3) . . yes
C(7) C(8) 1.430(3) . . yes
C(8) C(9) 1.349(3) . . yes
C(9) C(10) 1.462(3) . . yes
C(10) C(11) 1.449(3) . . yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) Ru(1) C(2) 97.97(8) . . . yes
C(1) Ru(1) C(3) 95.88(8) . . . yes
C(1) Ru(1) C(4) 137.94(7) . . . yes
C(1) Ru(1) C(5) 102.92(7) . . . yes
C(1) Ru(1) C(10) 97.49(7) . . . yes
C(1) Ru(1) C(11) 133.93(7) . . . yes
C(2) Ru(1) C(3) 93.82(8) . . . yes
C(2) Ru(1) C(4) 95.18(7) . . . yes
C(2) Ru(1) C(5) 87.75(8) . . . yes
C(2) Ru(1) C(10) 163.63(8) . . . yes
C(2) Ru(1) C(11) 125.48(8) . . . yes
C(3) Ru(1) C(4) 122.91(8) . . . yes
C(3) Ru(1) C(5) 160.74(7) . . . yes
C(3) Ru(1) C(10) 89.88(8) . . . yes
C(3) Ru(1) C(11) 95.67(7) . . . yes
C(4) Ru(1) C(5) 37.91(6) . . . yes
C(4) Ru(1) C(10) 69.58(7) . . . yes
C(4) Ru(1) C(11) 37.41(7) . . . yes
C(5) Ru(1) C(10) 83.61(8) . . . yes
C(5) Ru(1) C(11) 68.20(7) . . . yes
C(10) Ru(1) C(11) 38.18(6) . . . yes
Ru(1) C(1) O(1) 175.3(2) . . . yes
Ru(1) C(2) O(2) 178.0(2) . . . yes
Ru(1) C(3) O(3) 179.1(2) . . . yes
Ru(1) C(4) C(5) 73.1(1) . . . yes
Ru(1) C(4) C(11) 70.7(1) . . . yes
Ru(1) C(4) C(12) 125.6(1) . . . yes
C(5) C(4) C(11) 121.5(2) . . . yes
C(5) C(4) C(12) 119.0(2) . . . yes
C(11) C(4) C(12) 119.4(2) . . . yes
Ru(1) C(5) C(4) 68.95(10) . . . yes
Ru(1) C(5) C(6) 123.9(1) . . . yes
C(4) C(5) C(6) 130.2(2) . . . yes
C(5) C(6) C(7) 135.0(2) . . . yes
C(6) C(7) C(8) 130.1(2) . . . yes
C(7) C(8) C(9) 131.5(2) . . . yes
C(8) C(9) C(10) 134.3(2) . . . yes
Ru(1) C(10) C(9) 119.7(1) . . . yes
Ru(1) C(10) C(11) 69.1(1) . . . yes
C(9) C(10) C(11) 132.6(2) . . . yes
Ru(1) C(11) C(4) 71.9(1) . . . yes
Ru(1) C(11) C(10) 72.7(1) . . . yes
C(4) C(11) C(10) 125.0(2) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru(1) C(4) C(5) C(6) -117.2(2) . . . . yes
Ru(1) C(4) C(11) C(10) 52.4(2) . . . . yes
Ru(1) C(5) C(4) C(11) 53.8(2) . . . . yes
Ru(1) C(5) C(4) C(12) -121.8(1) . . . . yes
Ru(1) C(5) C(6) C(7) -44.5(3) . . . . yes
Ru(1) C(10) C(9) C(8) 56.5(3) . . . . yes
Ru(1) C(10) C(11) C(4) -52.1(2) . . . . yes
Ru(1) C(11) C(4) C(5) -54.9(2) . . . . yes
Ru(1) C(11) C(4) C(12) 120.7(2) . . . . yes
Ru(1) C(11) C(10) C(9) 111.6(2) . . . . yes
O(1) C(1) Ru(1) C(2) 146(2) . . . . yes
O(1) C(1) Ru(1) C(3) -118(2) . . . . yes
O(1) C(1) Ru(1) C(4) 39(2) . . . . yes
O(1) C(1) Ru(1) C(5) 57(2) . . . . yes
O(1) C(1) Ru(1) C(10) -27(2) . . . . yes
O(1) C(1) Ru(1) C(11) -14(2) . . . . yes
O(2) C(2) Ru(1) C(1) -171(5) . . . . yes
O(2) C(2) Ru(1) C(3) 92(5) . . . . yes
O(2) C(2) Ru(1) C(4) -31(5) . . . . yes
O(2) C(2) Ru(1) C(5) -68(5) . . . . yes
O(2) C(2) Ru(1) C(10) -10(5) . . . . yes
O(2) C(2) Ru(1) C(11) -7(5) . . . . yes
O(3) C(3) Ru(1) C(1) -118(12) . . . . yes
O(3) C(3) Ru(1) C(2) -19(12) . . . . yes
O(3) C(3) Ru(1) C(4) 79(12) . . . . yes
O(3) C(3) Ru(1) C(5) 74(12) . . . . yes
O(3) C(3) Ru(1) C(10) 144(12) . . . . yes
O(3) C(3) Ru(1) C(11) 106(12) . . . . yes
C(1) Ru(1) C(4) C(5) 28.4(2) . . . . yes
C(1) Ru(1) C(4) C(11) -104.8(1) . . . . yes
C(1) Ru(1) C(4) C(12) 142.4(2) . . . . yes
C(1) Ru(1) C(5) C(4) -160.9(1) . . . . yes
C(1) Ru(1) C(5) C(6) -35.9(2) . . . . yes
C(1) Ru(1) C(10) C(9) 36.7(2) . . . . yes
C(1) Ru(1) C(10) C(11) 164.7(1) . . . . yes
C(1) Ru(1) C(11) C(4) 115.9(1) . . . . yes
C(1) Ru(1) C(11) C(10) -21.3(1) . . . . yes
C(2) Ru(1) C(4) C(5) -79.6(1) . . . . yes
C(2) Ru(1) C(4) C(11) 147.2(1) . . . . yes
C(2) Ru(1) C(4) C(12) 34.4(2) . . . . yes
C(2) Ru(1) C(5) C(4) 101.4(1) . . . . yes
C(2) Ru(1) C(5) C(6) -133.6(2) . . . . yes
C(2) Ru(1) C(10) C(9) -124.1(3) . . . . yes
C(2) Ru(1) C(10) C(11) 3.9(3) . . . . yes
C(2) Ru(1) C(11) C(4) -41.5(1) . . . . yes
C(2) Ru(1) C(11) C(10) -178.6(1) . . . . yes
C(3) Ru(1) C(4) C(5) -177.6(1) . . . . yes
C(3) Ru(1) C(4) C(11) 49.3(1) . . . . yes
C(3) Ru(1) C(4) C(12) -63.5(2) . . . . yes
C(3) Ru(1) C(5) C(4) 6.2(3) . . . . yes
C(3) Ru(1) C(5) C(6) 131.2(2) . . . . yes
C(3) Ru(1) C(10) C(9) 132.6(2) . . . . yes
C(3) Ru(1) C(10) C(11) -99.3(1) . . . . yes
C(3) Ru(1) C(11) C(4) -140.3(1) . . . . yes
C(3) Ru(1) C(11) C(10) 82.6(1) . . . . yes
C(4) Ru(1) C(5) C(6) 125.0(2) . . . . yes
C(4) Ru(1) C(10) C(9) -101.9(2) . . . . yes
C(4) Ru(1) C(10) C(11) 26.1(1) . . . . yes
C(4) Ru(1) C(11) C(10) -137.2(2) . . . . yes
C(4) C(5) Ru(1) C(10) -64.7(1) . . . . yes
C(4) C(5) Ru(1) C(11) -28.5(1) . . . . yes
C(4) C(5) C(6) C(7) 45.6(3) . . . . yes
C(4) C(11) Ru(1) C(5) 28.9(1) . . . . yes
C(4) C(11) Ru(1) C(10) 137.2(2) . . . . yes
C(4) C(11) C(10) C(9) 59.5(3) . . . . yes
C(5) Ru(1) C(4) C(11) -133.2(2) . . . . yes
C(5) Ru(1) C(4) C(12) 114.0(2) . . . . yes
C(5) Ru(1) C(10) C(9) -65.6(1) . . . . yes
C(5) Ru(1) C(10) C(11) 62.5(1) . . . . yes
C(5) Ru(1) C(11) C(10) -108.3(1) . . . . yes
C(5) C(4) Ru(1) C(10) 106.5(1) . . . . yes
C(5) C(4) Ru(1) C(11) 133.2(2) . . . . yes
C(5) C(4) C(11) C(10) -2.5(3) . . . . yes
C(5) C(6) C(7) C(8) 11.4(4) . . . . yes
C(6) C(5) Ru(1) C(10) 60.3(2) . . . . yes
C(6) C(5) Ru(1) C(11) 96.5(2) . . . . yes
C(6) C(5) C(4) C(11) -63.5(3) . . . . yes
C(6) C(5) C(4) C(12) 120.9(2) . . . . yes
C(6) C(7) C(8) C(9) -5.1(4) . . . . yes
C(7) C(8) C(9) C(10) -11.9(4) . . . . yes
C(8) C(9) C(10) C(11) -31.6(4) . . . . yes
C(9) C(10) Ru(1) C(11) -128.0(2) . . . . yes
C(10) Ru(1) C(4) C(11) -26.6(1) . . . . yes
C(10) Ru(1) C(4) C(12) -139.4(2) . . . . yes
C(10) C(11) C(4) C(12) 173.1(2) . . . . yes
C(11) Ru(1) C(4) C(12) -112.8(2) . . . . yes
C(11) Ru(1) C(4) C(12) -112.8(2) . . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(2) 3.178(2) . 2_546 ?
O(1) O(3) 3.289(2) . 2_546 ?
O(1) C(2) 3.289(2) . 2_546 ?
O(1) C(3) 3.375(3) . 2_546 ?
O(1) O(2) 3.521(3) . 4_545 ?
O(1) C(12) 3.540(2) . 1_545 ?
O(1) C(3) 3.582(3) . 1_545 ?
O(2) O(3) 3.267(2) . 2_546 ?
O(2) O(3) 3.341(2) . 4_455 ?
O(2) C(11) 3.438(2) . 4_455 ?
O(2) C(3) 3.503(3) . 4_455 ?
O(2) C(10) 3.522(2) . 4_455 ?
O(3) C(1) 3.312(3) . 2_556 ?
O(3) C(2) 3.322(2) . 2_556 ?
O(3) C(3) 3.334(3) . 3_656 ?
O(3) O(3) 3.343(3) . 3_656 ?
O(3) C(10) 3.501(3) . 3_656 ?
C(7) C(12) 3.527(3) . 1_545 ?
C(7) C(11) 3.581(3) . 2_545 ?
#------------------------------------------------------------------------------
#------------------------------------------------------------------------------