#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/77/7017786.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7017786
loop_
_publ_author_name
'Ando, Tatsuya'
'Nakata, Naoki'
'Suzuki, Kazuharu'
'Matsumoto, Takahiro'
'Ogo, Seiji'
_publ_section_title
;
 Ru cyclooctatetraene precursors for MOCVD.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1678
_journal_page_last               1682
_journal_paper_doi               10.1039/c1dt11454a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C12 H10 O3 Ru '
_chemical_formula_sum            'C12 H10 O3 Ru'
_chemical_formula_weight         303.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Mon Aug 1 11:34:44 2011'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 110.359(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.590(4)
_cell_length_b                   7.098(2)
_cell_length_c                   13.565(5)
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1136.5(6)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.2
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9886
_diffrn_measured_fraction_theta_max 0.9886
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2806
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             600.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2592
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.01700(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                2103
_reflns_number_total             2592
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c1dt11454a.txt
_cod_data_source_block           '_Ru_MeCOT'
_cod_original_cell_volume        1136.6(7)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C12 H10 O3 Ru '
_cod_database_code               7017786
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
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
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_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)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_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_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
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
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_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
