#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:56:48 +0300 (Fri, 06 May 2016) $
#$Revision: 182752 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/88/7038814.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_7038814
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         'C36 H40 F12 O10 Ru2'
_chemical_formula_sum            'C36 H40 F12 O10 Ru2'
_chemical_formula_weight         1062.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.0000
_cell_angle_beta                 98.218(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.642(2)
_cell_length_b                   9.6284(16)
_cell_length_c                   18.579(4)
_cell_measurement_reflns_used    9419
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.03
_cell_volume                     2061.2(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21272
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.063
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.176
_refine_diff_density_max         2.31
_refine_diff_density_min         -2.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0770P)²+6.6790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4307
_reflns_number_total             4680
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6dt00569a2.cif
_cod_data_source_block           Ru2(CF3)2PhCO2(piv)2(THF)2
_cod_depositor_comments
'Adding full bibliography for 7038810--7038815.cif.'
_cod_original_cell_volume        2061.1(7)
_cod_database_code               7038814
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+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
Ru1 Ru -0.03908(2) 0.54242(3) 0.54787(2) 0.01604(12) Uani 1 1 d . U
F1 F 0.0041(2) 0.1567(3) 0.63833(13) 0.0331(5) Uani 1 1 d . U
F2 F 0.0558(3) 0.0469(3) 0.73835(17) 0.0423(7) Uani 1 1 d . U
F3 F 0.0330(2) 0.2683(3) 0.73974(14) 0.0374(6) Uani 1 1 d . U
F4 F 0.4014(2) 0.3206(3) 0.51954(14) 0.0430(6) Uani 1 1 d . U
F5 F 0.3445(2) 0.4969(3) 0.57705(16) 0.0392(6) Uani 1 1 d . U
F6 F 0.5136(2) 0.4104(3) 0.60936(16) 0.0427(6) Uani 1 1 d . U
O1 O 0.0794(2) 0.4289(3) 0.61798(13) 0.0199(5) Uani 1 1 d . U
O2 O 0.1526(2) 0.3384(3) 0.52280(13) 0.0203(5) Uani 1 1 d . U
O3 O 0.0770(2) 0.7050(3) 0.55729(14) 0.0218(5) Uani 1 1 d . U
O4 O 0.1539(2) 0.6229(3) 0.46213(14) 0.0211(5) Uani 1 1 d . U
O5 O -0.1299(3) 0.6314(3) 0.64248(18) 0.0390(6) Uani 1 1 d . U
C1 C 0.1486(3) 0.3522(4) 0.59000(19) 0.0199(5) Uani 1 1 d . U
C2 C 0.2355(3) 0.2704(4) 0.64148(19) 0.0222(5) Uani 1 1 d . U
C3 C 0.1994(3) 0.1825(4) 0.6942(2) 0.0258(6) Uani 1 1 d . U
C4 C 0.0736(4) 0.1651(4) 0.7022(2) 0.0300(6) Uani 1 1 d . U
C5 C 0.2804(4) 0.1072(4) 0.7413(2) 0.0307(6) Uani 1 1 d . U
H5 H 0.2549 0.0488 0.7771 0.037 Uiso 1 1 calc R U
C6 C 0.3973(4) 0.1169(5) 0.7363(2) 0.0334(7) Uani 1 1 d . U
H6 H 0.4521 0.0643 0.7680 0.040 Uiso 1 1 calc R U
C7 C 0.4342(4) 0.2035(4) 0.6850(2) 0.0306(6) Uani 1 1 d . U
H7 H 0.5147 0.2105 0.6817 0.037 Uiso 1 1 calc R U
C8 C 0.3548(3) 0.2805(4) 0.6381(2) 0.0259(6) Uani 1 1 d . U
C9 C 0.4020(3) 0.3764(5) 0.5855(2) 0.0312(6) Uani 1 1 d . U
C10 C 0.1491(3) 0.7117(4) 0.5119(2) 0.0221(5) Uani 1 1 d . U
C11 C 0.2326(3) 0.8355(4) 0.5185(2) 0.0292(6) Uani 1 1 d . U
C12 C 0.1612(4) 0.9681(4) 0.5167(3) 0.0344(9) Uani 1 1 d . U
H12A H 0.1152 0.9673 0.5570 0.041 Uiso 1 1 calc R U
H12B H 0.2131 1.0486 0.5216 0.041 Uiso 1 1 calc R U
H12C H 0.1091 0.9737 0.4705 0.041 Uiso 1 1 calc R U
C13 C 0.3038(5) 0.8362(5) 0.4563(3) 0.0482(11) Uani 1 1 d . U
H13A H 0.3497 0.7507 0.4576 0.058 Uiso 1 1 calc R U
H13B H 0.2518 0.8417 0.4100 0.058 Uiso 1 1 calc R U
H13C H 0.3559 0.9166 0.4611 0.058 Uiso 1 1 calc R U
C14 C 0.3104(5) 0.8270(5) 0.5926(3) 0.0469(11) Uani 1 1 d . U
H14A H 0.2619 0.8267 0.6316 0.056 Uiso 1 1 calc R U
H14B H 0.3564 0.7415 0.5950 0.056 Uiso 1 1 calc R U
H14C H 0.3625 0.9074 0.5985 0.056 Uiso 1 1 calc R U
C15 C -0.2301(6) 0.5621(7) 0.6595(4) 0.0583(9) Uani 1 1 d . U
H15A H -0.2080 0.4843 0.6935 0.070 Uiso 1 1 calc R U
H15B H -0.2764 0.5248 0.6148 0.070 Uiso 1 1 calc R U
C16 C -0.2978(6) 0.6687(7) 0.6939(4) 0.0706(10) Uani 1 1 d . U
H16A H -0.3823 0.6520 0.6816 0.085 Uiso 1 1 calc R U
H16B H -0.2769 0.6680 0.7475 0.085 Uiso 1 1 calc R U
C17 C -0.2666(6) 0.7935(8) 0.6647(4) 0.0724(10) Uani 1 1 d . U
H17A H -0.2678 0.8689 0.7009 0.087 Uiso 1 1 calc R U
H17B H -0.3225 0.8172 0.6212 0.087 Uiso 1 1 calc R U
C18 C -0.1476(5) 0.7797(6) 0.6444(3) 0.0535(8) Uani 1 1 d . U
H18A H -0.1433 0.8220 0.5963 0.064 Uiso 1 1 calc R U
H18B H -0.0891 0.8242 0.6812 0.064 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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)
;
C C 0.0033 0.0016
;
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
O3 Ru1 O1 88.72(10) . .
O3 Ru1 O4 179.16(10) . 3_566
O1 Ru1 O4 90.82(10) . 3_566
O3 Ru1 O2 89.08(10) . 3_566
O1 Ru1 O2 177.73(10) . 3_566
O4 Ru1 O2 91.37(10) 3_566 3_566
O3 Ru1 Ru1 90.49(7) . 3_566
O1 Ru1 Ru1 89.84(7) . 3_566
O4 Ru1 Ru1 88.79(7) 3_566 3_566
O2 Ru1 Ru1 89.63(7) 3_566 3_566
O3 Ru1 O5 91.11(11) . .
O1 Ru1 O5 93.02(11) . .
O4 Ru1 O5 89.63(11) 3_566 .
O2 Ru1 O5 87.57(11) 3_566 .
Ru1 Ru1 O5 176.75(9) 3_566 .
C1 O1 Ru1 117.3(2) . .
C1 O2 Ru1 117.3(2) . 3_566
C10 O3 Ru1 117.9(2) . .
C10 O4 Ru1 119.3(2) . 3_566
C15 O5 C18 109.5(4) . .
C15 O5 Ru1 118.0(3) . .
C18 O5 Ru1 117.5(3) . .
O1 C1 O2 125.9(3) . .
O1 C1 C2 117.0(3) . .
O2 C1 C2 117.1(3) . .
C3 C2 C8 118.1(3) . .
C3 C2 C1 121.1(3) . .
C8 C2 C1 120.8(3) . .
C5 C3 C2 120.6(4) . .
C5 C3 C4 117.5(4) . .
C2 C3 C4 121.9(3) . .
F3 C4 F1 107.0(3) . .
F3 C4 F2 106.0(3) . .
F1 C4 F2 105.8(3) . .
F3 C4 C3 113.0(3) . .
F1 C4 C3 113.2(3) . .
F2 C4 C3 111.3(3) . .
C6 C5 C3 120.5(4) . .
C6 C5 H5 119.8 . .
C3 C5 H5 119.8 . .
C7 C6 C5 119.6(4) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 120.7(4) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C7 C8 C2 120.5(4) . .
C7 C8 C9 117.6(3) . .
C2 C8 C9 121.8(3) . .
F4 C9 F5 107.8(3) . .
F4 C9 F6 106.1(3) . .
F5 C9 F6 105.6(3) . .
F4 C9 C8 113.2(4) . .
F5 C9 C8 112.7(3) . .
F6 C9 C8 111.0(3) . .
O4 C10 O3 123.5(3) . .
O4 C10 C11 119.4(3) . .
O3 C10 C11 117.2(3) . .
C13 C11 C12 109.7(4) . .
C13 C11 C10 110.6(3) . .
C12 C11 C10 108.2(3) . .
C13 C11 C14 111.5(4) . .
C12 C11 C14 108.3(4) . .
C10 C11 C14 108.5(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O5 C15 C16 105.9(5) . .
O5 C15 H15A 110.6 . .
C16 C15 H15A 110.6 . .
O5 C15 H15B 110.6 . .
C16 C15 H15B 110.6 . .
H15A C15 H15B 108.7 . .
C17 C16 C15 104.1(6) . .
C17 C16 H16A 110.9 . .
C15 C16 H16A 110.9 . .
C17 C16 H16B 110.9 . .
C15 C16 H16B 110.9 . .
H16A C16 H16B 109.0 . .
C16 C17 C18 109.0(6) . .
C16 C17 H17A 109.9 . .
C18 C17 H17A 109.9 . .
C16 C17 H17B 109.9 . .
C18 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
O5 C18 C17 103.6(5) . .
O5 C18 H18A 111.0 . .
C17 C18 H18A 111.0 . .
O5 C18 H18B 111.0 . .
C17 C18 H18B 111.0 . .
H18A C18 H18B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O3 2.059(3) .
Ru1 O1 2.069(2) .
Ru1 O4 2.070(2) 3_566
Ru1 O2 2.071(2) 3_566
Ru1 Ru1 2.2632(6) 3_566
Ru1 O5 2.339(3) .
F1 C4 1.340(5) .
F2 C4 1.353(5) .
F3 C4 1.339(5) .
F4 C9 1.337(5) .
F5 C9 1.338(5) .
F6 C9 1.353(5) .
O1 C1 1.258(4) .
O2 C1 1.263(4) .
O2 Ru1 2.071(2) 3_566
O3 C10 1.274(4) .
O4 C10 1.266(4) .
O4 Ru1 2.070(2) 3_566
O5 C15 1.418(7) .
O5 C18 1.444(6) .
C1 C2 1.511(5) .
C2 C3 1.403(5) .
C2 C8 1.404(5) .
C3 C5 1.394(5) .
C3 C4 1.502(6) .
C5 C6 1.381(6) .
C5 H5 0.9500 .
C6 C7 1.381(6) .
C6 H6 0.9500 .
C7 C8 1.390(5) .
C7 H7 0.9500 .
C8 C9 1.504(6) .
C10 C11 1.532(5) .
C11 C13 1.514(6) .
C11 C12 1.522(6) .
C11 C14 1.538(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.492(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.388(10) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.493(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
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 0.3(5) .
Ru1 O1 C1 C2 179.6(2) .
Ru1 O2 C1 O1 2.2(5) 3_566
Ru1 O2 C1 C2 -177.1(2) 3_566
O1 C1 C2 C3 54.6(5) .
O2 C1 C2 C3 -126.1(4) .
O1 C1 C2 C8 -125.2(4) .
O2 C1 C2 C8 54.2(5) .
C8 C2 C3 C5 -0.4(6) .
C1 C2 C3 C5 179.8(4) .
C8 C2 C3 C4 179.9(4) .
C1 C2 C3 C4 0.1(6) .
C5 C3 C4 F3 99.6(4) .
C2 C3 C4 F3 -80.7(5) .
C5 C3 C4 F1 -138.5(4) .
C2 C3 C4 F1 41.2(5) .
C5 C3 C4 F2 -19.5(5) .
C2 C3 C4 F2 160.2(4) .
C2 C3 C5 C6 -0.6(6) .
C4 C3 C5 C6 179.1(4) .
C3 C5 C6 C7 1.0(7) .
C5 C6 C7 C8 -0.3(7) .
C6 C7 C8 C2 -0.8(6) .
C6 C7 C8 C9 177.8(4) .
C3 C2 C8 C7 1.1(6) .
C1 C2 C8 C7 -179.1(4) .
C3 C2 C8 C9 -177.4(4) .
C1 C2 C8 C9 2.3(6) .
C7 C8 C9 F4 96.5(4) .
C2 C8 C9 F4 -84.9(5) .
C7 C8 C9 F5 -140.8(4) .
C2 C8 C9 F5 37.8(5) .
C7 C8 C9 F6 -22.6(5) .
C2 C8 C9 F6 156.0(4) .
Ru1 O4 C10 O3 0.4(5) 3_566
Ru1 O4 C10 C11 -179.0(3) 3_566
Ru1 O3 C10 O4 -0.9(5) .
Ru1 O3 C10 C11 178.5(2) .
O4 C10 C11 C13 5.2(5) .
O3 C10 C11 C13 -174.2(4) .
O4 C10 C11 C12 125.3(4) .
O3 C10 C11 C12 -54.1(5) .
O4 C10 C11 C14 -117.4(4) .
O3 C10 C11 C14 63.2(5) .
C18 O5 C15 C16 -16.7(7) .
Ru1 O5 C15 C16 -154.8(4) .
O5 C15 C16 C17 27.0(8) .
C15 C16 C17 C18 -27.2(8) .
C15 O5 C18 C17 0.5(7) .
Ru1 O5 C18 C17 138.9(4) .
C16 C17 C18 O5 17.4(8) .
