#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:56:48 +0300 (Fri, 06 May 2016) $
#$Revision: 182752 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/88/7038815.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_7038815
loop_
_publ_author_name
'Sekine, Yoshihiro'
'Kosaka, Wataru'
'Kano, Hirohisa'
'Dou, Changxiao'
'Yokoyama, Taiga'
'Miyasaka, Hitoshi'
_publ_section_title
;
 trans-Heteroleptic carboxylate-bridged paddlewheel diruthenium(ii, ii)
 complexes with 2,6-bis(trifluoromethyl)benzoate ligands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7427
_journal_page_last               7434
_journal_paper_doi               10.1039/c6dt00569a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C40 H24 F20 O10 Ru2'
_chemical_formula_sum            'C40 H24 F20 O10 Ru2'
_chemical_formula_weight         1246.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.622(5)
_cell_angle_beta                 109.022(3)
_cell_angle_gamma                108.258(4)
_cell_formula_units_Z            1
_cell_length_a                   10.425(2)
_cell_length_b                   10.840(2)
_cell_length_c                   11.572(2)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      2.03
_cell_volume                     1078.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7316
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.026
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             612.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0348P)²+0.7007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3368
_reflns_number_total             3720
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6dt00569a2.cif
_cod_data_source_block           Ru2-2356F4-26(CF3)2
_cod_depositor_comments
'Adding full bibliography for 7038810--7038815.cif.'
_cod_original_cell_volume        1078.6(4)
_cod_database_code               7038815
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.61636(2) 0.51293(2) 1.06400(2) 0.01088(9) Uani 1 1 d . . .
F1 F 0.46612(18) 0.12096(17) 1.15207(16) 0.0192(4) Uani 1 1 d . . .
F2 F 0.34546(19) -0.15018(18) 1.11045(17) 0.0240(4) Uani 1 1 d . . .
F3 F 0.06888(19) -0.26920(18) 0.65234(18) 0.0258(4) Uani 1 1 d . . .
F4 F 0.16840(18) 0.00403(17) 0.69495(16) 0.0217(4) Uani 1 1 d . . .
F5 F 0.25992(18) 0.16852(19) 0.53191(18) 0.0267(4) Uani 1 1 d . . .
F6 F 0.43882(19) 0.16575(18) 0.68960(17) 0.0255(4) Uani 1 1 d . . .
F7 F 0.3733(2) 0.04207(19) 0.48480(19) 0.0321(4) Uani 1 1 d . . .
F8 F 0.89287(18) 0.68784(18) 0.86396(17) 0.0242(4) Uani 1 1 d . . .
F9 F 0.69005(18) 0.71787(17) 0.82234(17) 0.0218(4) Uani 1 1 d . . .
F10 F 0.82588(19) 0.77904(18) 0.72294(18) 0.0260(4) Uani 1 1 d . . .
O1 O 0.6558(2) 0.4714(2) 0.89666(18) 0.0129(4) Uani 1 1 d . . .
O2 O 0.4256(2) 0.4463(2) 0.77049(18) 0.0133(4) Uani 1 1 d . . .
O3 O 0.5252(2) 0.30014(19) 1.02606(18) 0.0127(4) Uani 1 1 d . . .
O4 O 0.2956(2) 0.2740(2) 0.89683(18) 0.0134(4) Uani 1 1 d . . .
O5 O 0.8637(2) 0.5536(2) 1.19345(18) 0.0127(4) Uani 1 1 d . . .
C1 C 0.5531(3) 0.4490(3) 0.7885(3) 0.0133(6) Uani 1 1 d . . .
C2 C 0.5829(3) 0.4223(3) 0.6669(3) 0.0144(6) Uani 1 1 d . . .
C3 C 0.6853(3) 0.5335(3) 0.6552(3) 0.0177(6) Uani 1 1 d . . .
C4 C 0.7725(3) 0.6782(3) 0.7654(3) 0.0181(6) Uani 1 1 d . . .
C5 C 0.7086(3) 0.5104(3) 0.5409(3) 0.0199(6) Uani 1 1 d . . .
H5 H 0.7763 0.5865 0.5331 0.024 Uiso 1 1 calc R U .
C6 C 0.6339(3) 0.3777(3) 0.4392(3) 0.0235(7) Uani 1 1 d . . .
H6 H 0.6507 0.3630 0.3619 0.028 Uiso 1 1 calc R U .
C7 C 0.5350(3) 0.2664(3) 0.4495(3) 0.0206(6) Uani 1 1 d . . .
H7 H 0.4855 0.1746 0.3805 0.025 Uiso 1 1 calc R U .
C8 C 0.5080(3) 0.2898(3) 0.5624(3) 0.0171(6) Uani 1 1 d . . .
C9 C 0.3951(3) 0.1667(3) 0.5676(3) 0.0198(6) Uani 1 1 d . . .
C10 C 0.3854(3) 0.2272(3) 0.9510(3) 0.0130(6) Uani 1 1 d . . .
C11 C 0.3217(3) 0.0733(3) 0.9246(3) 0.0133(6) Uani 1 1 d . . .
C12 C 0.3653(3) 0.0272(3) 1.0278(3) 0.0150(6) Uani 1 1 d . . .
C13 C 0.3052(3) -0.1139(3) 1.0053(3) 0.0174(6) Uani 1 1 d . . .
C14 C 0.2069(3) -0.2161(3) 0.8796(3) 0.0188(6) Uani 1 1 d . . .
H14 H 0.1691 -0.3137 0.8639 0.023 Uiso 1 1 calc R U .
C15 C 0.1651(3) -0.1718(3) 0.7772(3) 0.0177(6) Uani 1 1 d . . .
C16 C 0.2175(3) -0.0307(3) 0.7992(3) 0.0158(6) Uani 1 1 d . . .
C17 C 0.9305(3) 0.6329(3) 1.3366(3) 0.0232(7) Uani 1 1 d . . .
H17A H 0.9604 0.5752 1.3844 0.028 Uiso 1 1 calc R U .
H17B H 0.8569 0.6580 1.3615 0.028 Uiso 1 1 calc R U .
C18 C 1.0667(4) 0.7651(4) 1.3734(4) 0.0494(11) Uani 1 1 d . . .
C19 C 1.1181(9) 0.7127(10) 1.2681(9) 0.031(2) Uani 0.43 1 d . . P
C20 C 0.9763(3) 0.6112(3) 1.1471(3) 0.0247(7) Uani 1 1 d . . .
C21 C 1.0727(8) 0.7617(7) 1.2452(7) 0.0316(15) Uani 0.57 1 d . . P
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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
O4 Ru1 O3 178.88(6) 2_667 .
O4 Ru1 O2 89.98(7) 2_667 2_667
O3 Ru1 O2 89.12(7) . 2_667
O4 Ru1 O1 90.13(7) 2_667 .
O3 Ru1 O1 90.76(7) . .
O2 Ru1 O1 179.33(7) 2_667 .
O4 Ru1 Ru1 90.16(5) 2_667 2_667
O3 Ru1 Ru1 89.18(5) . 2_667
O2 Ru1 Ru1 89.98(5) 2_667 2_667
O1 Ru1 Ru1 89.35(5) . 2_667
O4 Ru1 O5 86.22(7) 2_667 .
O3 Ru1 O5 94.47(7) . .
O2 Ru1 O5 91.61(7) 2_667 .
O1 Ru1 O5 89.06(7) . .
Ru1 Ru1 O5 176.04(4) 2_667 .
C1 O1 Ru1 117.45(15) . .
C1 O2 Ru1 116.89(17) . 2_667
C10 O3 Ru1 118.04(16) . .
C10 O4 Ru1 117.15(17) . 2_667
C17 O5 C20 107.4(2) . .
C17 O5 Ru1 118.31(15) . .
C20 O5 Ru1 116.27(16) . .
O1 C1 O2 126.3(2) . .
O1 C1 C2 117.6(2) . .
O2 C1 C2 116.1(2) . .
C8 C2 C3 118.0(2) . .
C8 C2 C1 121.7(2) . .
C3 C2 C1 120.2(3) . .
C5 C3 C2 120.3(3) . .
C5 C3 C4 118.8(2) . .
C2 C3 C4 120.8(2) . .
F8 C4 F10 106.1(2) . .
F8 C4 F9 106.5(2) . .
F10 C4 F9 106.0(2) . .
F8 C4 C3 112.3(2) . .
F10 C4 C3 112.3(2) . .
F9 C4 C3 113.2(2) . .
C6 C5 C3 120.5(3) . .
C6 C5 H5 119.7 . .
C3 C5 H5 119.7 . .
C5 C6 C7 120.2(3) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C8 119.6(3) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C2 C8 C7 121.4(3) . .
C2 C8 C9 120.7(2) . .
C7 C8 C9 117.9(3) . .
F6 C9 F5 107.2(2) . .
F6 C9 F7 107.0(2) . .
F5 C9 F7 106.5(2) . .
F6 C9 C8 112.1(2) . .
F5 C9 C8 111.9(2) . .
F7 C9 C8 111.8(2) . .
O4 C10 O3 125.5(3) . .
O4 C10 C11 117.4(2) . .
O3 C10 C11 117.2(2) . .
C16 C11 C12 116.7(3) . .
C16 C11 C10 122.7(2) . .
C12 C11 C10 120.6(3) . .
F1 C12 C13 118.4(2) . .
F1 C12 C11 120.5(2) . .
C13 C12 C11 121.1(3) . .
F2 C13 C12 118.1(3) . .
F2 C13 C14 120.4(2) . .
C12 C13 C14 121.5(3) . .
C13 C14 C15 117.7(3) . .
C13 C14 H14 121.2 . .
C15 C14 H14 121.2 . .
F3 C15 C16 119.0(2) . .
F3 C15 C14 119.4(3) . .
C16 C15 C14 121.6(3) . .
F4 C16 C15 118.0(3) . .
F4 C16 C11 120.7(2) . .
C15 C16 C11 121.3(2) . .
O5 C17 C18 107.9(2) . .
O5 C17 H17A 110.1 . .
C18 C17 H17A 110.1 . .
O5 C17 H17B 110.1 . .
C18 C17 H17B 110.1 . .
H17A C17 H17B 108.4 . .
C21 C18 C17 105.7(4) . .
C21 C18 C19 32.5(3) . .
C17 C18 C19 100.7(4) . .
C21 C19 C20 74.4(8) . .
C21 C19 C18 71.2(8) . .
C20 C19 C18 104.6(5) . .
O5 C20 C19 106.7(4) . .
O5 C20 C21 105.1(3) . .
C19 C20 C21 33.1(4) . .
C19 C21 C18 76.3(8) . .
C19 C21 C20 72.5(9) . .
C18 C21 C20 105.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O4 2.0628(19) 2_667
Ru1 O3 2.0640(19) .
Ru1 O2 2.0722(17) 2_667
Ru1 O1 2.0773(17) .
Ru1 Ru1 2.2761(6) 2_667
Ru1 O5 2.3505(18) .
F1 C12 1.346(3) .
F2 C13 1.351(3) .
F3 C15 1.353(3) .
F4 C16 1.345(3) .
F5 C9 1.342(3) .
F6 C9 1.338(3) .
F7 C9 1.344(3) .
F8 C4 1.346(3) .
F9 C4 1.347(3) .
F10 C4 1.347(3) .
O1 C1 1.258(3) .
O2 C1 1.266(3) .
O2 Ru1 2.0722(17) 2_667
O3 C10 1.268(3) .
O4 C10 1.266(3) .
O4 Ru1 2.0628(19) 2_667
O5 C17 1.457(3) .
O5 C20 1.474(3) .
C1 C2 1.516(4) .
C2 C8 1.393(4) .
C2 C3 1.407(4) .
C3 C5 1.397(4) .
C3 C4 1.501(4) .
C5 C6 1.380(4) .
C5 H5 0.9500 .
C6 C7 1.381(4) .
C6 H6 0.9500 .
C7 C8 1.402(4) .
C7 H7 0.9500 .
C8 C9 1.508(4) .
C10 C11 1.495(4) .
C11 C16 1.391(4) .
C11 C12 1.404(4) .
C12 C13 1.375(4) .
C13 C14 1.378(4) .
C14 C15 1.380(4) .
C14 H14 0.9500 .
C15 C16 1.375(4) .
C17 C18 1.507(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C21 1.497(7) .
C18 C19 1.537(9) .
C19 C21 0.851(9) .
C19 C20 1.487(9) .
C20 C21 1.502(8) .
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
Ru1 O1 C1 O2 -1.7(4) .
Ru1 O1 C1 C2 178.49(17) .
Ru1 O2 C1 O1 1.5(4) 2_667
Ru1 O2 C1 C2 -178.61(17) 2_667
O1 C1 C2 C8 110.5(3) .
O2 C1 C2 C8 -69.4(3) .
O1 C1 C2 C3 -71.4(3) .
O2 C1 C2 C3 108.7(3) .
C8 C2 C3 C5 0.7(4) .
C1 C2 C3 C5 -177.5(2) .
C8 C2 C3 C4 -178.6(2) .
C1 C2 C3 C4 3.2(4) .
C5 C3 C4 F8 -99.0(3) .
C2 C3 C4 F8 80.4(3) .
C5 C3 C4 F10 20.5(3) .
C2 C3 C4 F10 -160.1(2) .
C5 C3 C4 F9 140.4(2) .
C2 C3 C4 F9 -40.2(3) .
C2 C3 C5 C6 -1.3(4) .
C4 C3 C5 C6 178.0(3) .
C3 C5 C6 C7 0.2(4) .
C5 C6 C7 C8 1.6(4) .
C3 C2 C8 C7 1.1(4) .
C1 C2 C8 C7 179.2(2) .
C3 C2 C8 C9 -179.1(2) .
C1 C2 C8 C9 -0.9(4) .
C6 C7 C8 C2 -2.2(4) .
C6 C7 C8 C9 177.9(3) .
C2 C8 C9 F6 -38.9(3) .
C7 C8 C9 F6 141.0(2) .
C2 C8 C9 F5 81.6(3) .
C7 C8 C9 F5 -98.5(3) .
C2 C8 C9 F7 -159.0(2) .
C7 C8 C9 F7 20.9(4) .
Ru1 O4 C10 O3 -0.8(3) 2_667
Ru1 O4 C10 C11 179.06(15) 2_667
Ru1 O3 C10 O4 -0.3(3) .
Ru1 O3 C10 C11 179.92(15) .
O4 C10 C11 C16 42.2(3) .
O3 C10 C11 C16 -138.0(2) .
O4 C10 C11 C12 -137.7(2) .
O3 C10 C11 C12 42.2(3) .
C16 C11 C12 F1 179.7(2) .
C10 C11 C12 F1 -0.4(3) .
C16 C11 C12 C13 -1.1(4) .
C10 C11 C12 C13 178.7(2) .
F1 C12 C13 F2 3.0(3) .
C11 C12 C13 F2 -176.2(2) .
F1 C12 C13 C14 -176.9(2) .
C11 C12 C13 C14 3.9(4) .
F2 C13 C14 C15 177.2(2) .
C12 C13 C14 C15 -2.8(4) .
C13 C14 C15 F3 179.9(2) .
C13 C14 C15 C16 -0.9(4) .
F3 C15 C16 F4 1.0(3) .
C14 C15 C16 F4 -178.2(2) .
F3 C15 C16 C11 -177.1(2) .
C14 C15 C16 C11 3.7(4) .
C12 C11 C16 F4 179.4(2) .
C10 C11 C16 F4 -0.5(4) .
C12 C11 C16 C15 -2.6(4) .
C10 C11 C16 C15 177.6(2) .
C20 O5 C17 C18 15.5(3) .
Ru1 O5 C17 C18 -118.6(2) .
O5 C17 C18 C21 2.0(5) .
O5 C17 C18 C19 -31.1(5) .
C17 C18 C19 C21 102.5(8) .
C21 C18 C19 C20 -67.5(8) .
C17 C18 C19 C20 34.9(7) .
C17 O5 C20 C19 7.5(5) .
Ru1 O5 C20 C19 142.7(5) .
C17 O5 C20 C21 -26.9(4) .
Ru1 O5 C20 C21 108.3(4) .
C21 C19 C20 O5 -92.2(7) .
C18 C19 C20 O5 -27.0(7) .
C18 C19 C20 C21 65.2(7) .
C20 C19 C21 C18 111.9(3) .
C18 C19 C21 C20 -111.9(3) .
C17 C18 C21 C19 -85.3(9) .
C17 C18 C21 C20 -18.4(6) .
C19 C18 C21 C20 67.0(8) .
O5 C20 C21 C19 97.5(7) .
O5 C20 C21 C18 27.8(5) .
C19 C20 C21 C18 -69.6(8) .
