#------------------------------------------------------------------------------
#$Date: 2019-06-20 14:37:37 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551672.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_1551672
loop_
_publ_author_name
'ISHIDA, Hideaki'
'HANDA, Makoto'
'MIKURIYA, Masahiro'
_publ_section_title
;
 Synthesis and Crystal Structure of Aqua Adduct of Dinuclear
 Ruthenium(II,III) 3,4,5-Tri(ethoxy-d5)benzoate Tetrafluoroborate
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              9
_journal_paper_doi               10.2116/xraystruct.30.9
_journal_volume                  30
_journal_year                    2014
_chemical_formula_sum            'C56 H20 B D60 F4 O23 Ru2'
_chemical_formula_weight         1470.51
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.789(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.243(4)
_cell_length_b                   10.4850(15)
_cell_length_c                   23.115(3)
_cell_measurement_temperature    90(2)
_cell_volume                     6485.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18155
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.7370
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      1.465
_exptl_crystal_density_method    floatation
_exptl_crystal_description       needle
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3902
_reflns_number_total             6597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            30_9_1.txt
_cod_data_source_block           ru3c2d5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        6486.1(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1551672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 Ru 0.764691(15) 0.83455(4) 0.528458(16) 0.01736(10) Uani 1 1 d . . .
O1 O 0.69818(11) 0.9206(3) 0.50514(13) 0.0198(7) Uani 1 1 d . . .
O2 O 0.66921(11) 0.7543(3) 0.44822(13) 0.0197(7) Uani 1 1 d . . .
O3 O 0.55774(13) 1.2487(3) 0.44369(16) 0.0363(9) Uani 1 1 d . . .
O4 O 0.47990(12) 1.1101(3) 0.39404(14) 0.0326(9) Uani 1 1 d . . .
O5 O 0.48426(12) 0.8558(4) 0.39009(15) 0.0381(9) Uani 1 1 d . . .
O6 O 0.74097(12) 0.7529(3) 0.59687(12) 0.0214(8) Uani 1 1 d . . .
O7 O 0.71147(11) 0.5864(3) 0.54077(13) 0.0207(8) Uani 1 1 d . . .
O8 O 0.68359(14) 0.6618(4) 0.78929(14) 0.0486(11) Uani 1 1 d . A .
O9 O 0.67941(16) 0.4098(4) 0.79424(15) 0.0565(13) Uani 1 1 d . . .
O10 O 0.68536(15) 0.2625(4) 0.69844(17) 0.0495(11) Uani 1 1 d . A .
O11 O 0.79739(12) 0.9923(3) 0.59000(13) 0.0290(8) Uani 1 1 d . . .
H11A H 0.8028 0.9856 0.6262 0.035 Uiso 1 1 d R . .
H11B H 0.7840 1.0724 0.5697 0.035 Uiso 1 1 d R . .
C1 C 0.66394(18) 0.8648(4) 0.46867(19) 0.0203(11) Uani 1 1 d . . .
C2 C 0.61488(17) 0.9316(5) 0.45023(19) 0.0209(11) Uani 1 1 d . . .
C3 C 0.61189(18) 1.0621(5) 0.4587(2) 0.0242(12) Uani 1 1 d . . .
H3A H 0.6404 1.1095 0.4768 0.029 Uiso 1 1 calc R . .
C4 C 0.5661(2) 1.1217(5) 0.4400(2) 0.0271(13) Uani 1 1 d . . .
C5 C 0.52416(18) 1.0501(5) 0.4157(2) 0.0271(12) Uani 1 1 d . . .
C6 C 0.52808(18) 0.9187(5) 0.4102(2) 0.0261(12) Uani 1 1 d . . .
C7 C 0.57415(18) 0.8591(5) 0.42567(19) 0.0253(12) Uani 1 1 d . . .
H7A H 0.5775 0.7702 0.4195 0.030 Uiso 1 1 calc R . .
C8 C 0.60035(19) 1.3277(5) 0.4637(2) 0.0383(13) Uani 1 1 d . . .
D8A H 0.6247 1.3196 0.4371 0.046 Uiso 1 1 calc R . .
D8B H 0.6170 1.3019 0.5038 0.046 Uiso 1 1 calc R . .
C9 C 0.5818(2) 1.4644(5) 0.4641(3) 0.0516(17) Uani 1 1 d . . .
D9A H 0.6101 1.5213 0.4778 0.077 Uiso 1 1 calc R . .
D9B H 0.5577 1.4711 0.4906 0.077 Uiso 1 1 calc R . .
D9C H 0.5656 1.4889 0.4242 0.077 Uiso 1 1 calc R . .
C10 C 0.45191(19) 1.1457(5) 0.4382(2) 0.0360(14) Uani 1 1 d . . .
D10A H 0.4738 1.1904 0.4710 0.043 Uiso 1 1 calc R . .
D10B H 0.4382 1.0688 0.4543 0.043 Uiso 1 1 calc R . .
C11 C 0.4102(2) 1.2320(5) 0.4104(2) 0.0423(15) Uani 1 1 d . . .
D11C H 0.3906 1.2576 0.4399 0.063 Uiso 1 1 calc R . .
D11D H 0.3886 1.1868 0.3782 0.063 Uiso 1 1 calc R . .
D11E H 0.4242 1.3080 0.3948 0.063 Uiso 1 1 calc R . .
C12 C 0.4863(2) 0.7179(5) 0.3874(3) 0.0455(16) Uani 1 1 d . . .
D12A H 0.5037 0.6832 0.4256 0.055 Uiso 1 1 calc R . .
D12B H 0.5047 0.6909 0.3564 0.055 Uiso 1 1 calc R . .
C13 C 0.4343(2) 0.6704(7) 0.3739(3) 0.0594(17) Uani 1 1 d . . .
D13A H 0.4344 0.5770 0.3718 0.089 Uiso 1 1 calc R . .
D13B H 0.4174 0.7052 0.3360 0.089 Uiso 1 1 calc R . .
D13C H 0.4165 0.6974 0.4050 0.089 Uiso 1 1 calc R . .
C14 C 0.71988(16) 0.6441(4) 0.5896(2) 0.0199(11) Uani 1 1 d . . .
C15 C 0.70602(17) 0.5814(5) 0.64192(19) 0.0216(11) Uani 1 1 d . . .
C16 C 0.70233(16) 0.6557(5) 0.69054(18) 0.0251(11) Uani 1 1 d . A .
H16A H 0.7080 0.7450 0.6902 0.030 Uiso 1 1 calc R . .
C17 C 0.6901(2) 0.5968(6) 0.7398(2) 0.0362(14) Uani 1 1 d . . .
C18 C 0.6848(2) 0.4661(6) 0.7412(2) 0.0384(15) Uani 1 1 d . A .
C19 C 0.6895(2) 0.3924(5) 0.6926(2) 0.0357(14) Uani 1 1 d . . .
C20 C 0.69944(18) 0.4515(5) 0.6419(2) 0.0277(12) Uani 1 1 d . A .
H20A H 0.7016 0.4026 0.6079 0.033 Uiso 1 1 calc R . .
C21 C 0.6774(3) 0.7973(6) 0.7835(2) 0.0544(19) Uani 1 1 d . . .
D21A H 0.6514 0.8170 0.7486 0.065 Uiso 1 1 calc R A .
D21B H 0.7091 0.8368 0.7778 0.065 Uiso 1 1 calc R . .
C22 C 0.6623(3) 0.8515(8) 0.8377(3) 0.096(3) Uani 1 1 d . A .
D22A H 0.6583 0.9441 0.8334 0.144 Uiso 1 1 calc R . .
D22B H 0.6882 0.8326 0.8722 0.144 Uiso 1 1 calc R . .
D22C H 0.6306 0.8133 0.8430 0.144 Uiso 1 1 calc R . .
C23A C 0.6265(12) 0.372(4) 0.7944(10) 0.057(8) Uani 0.53(5) 1 d PDU A 1
D23A H 0.6258 0.3290 0.8323 0.068 Uiso 0.53(5) 1 calc PR A 1
D23B H 0.6169 0.3080 0.7629 0.068 Uiso 0.53(5) 1 calc PR A 1
C24A C 0.5828(11) 0.482(4) 0.7855(13) 0.101(9) Uani 0.53(5) 1 d PDU A 1
D24A H 0.5505 0.4418 0.7866 0.152 Uiso 0.53(5) 1 calc PR A 1
D24B H 0.5815 0.5239 0.7474 0.152 Uiso 0.53(5) 1 calc PR A 1
D24C H 0.5904 0.5448 0.8172 0.152 Uiso 0.53(5) 1 calc PR A 1
C24B C 0.5955(12) 0.404(5) 0.7914(14) 0.078(10) Uani 0.47(5) 1 d PU A 2
D24D H 0.5649 0.3542 0.7906 0.117 Uiso 0.47(5) 1 calc PR A 2
D24E H 0.5916 0.4584 0.7564 0.117 Uiso 0.47(5) 1 calc PR A 2
D24F H 0.6018 0.4572 0.8268 0.117 Uiso 0.47(5) 1 calc PR A 2
C23B C 0.6394(12) 0.314(3) 0.7919(14) 0.059(7) Uani 0.47(5) 1 d PU A 2
D23C H 0.6450 0.2576 0.8270 0.071 Uiso 0.47(5) 1 calc PR A 2
D23D H 0.6354 0.2609 0.7558 0.071 Uiso 0.47(5) 1 calc PR A 2
C25 C 0.6907(2) 0.1842(5) 0.6489(3) 0.0497(16) Uani 1 1 d . . .
D25A H 0.7246 0.1939 0.6399 0.060 Uiso 1 1 calc R A .
D25B H 0.6659 0.2094 0.6138 0.060 Uiso 1 1 calc R . .
C26 C 0.6821(3) 0.0489(6) 0.6655(3) 0.071(2) Uani 1 1 d . A .
D26A H 0.6852 -0.0076 0.6326 0.106 Uiso 1 1 calc R . .
D26B H 0.6485 0.0408 0.6746 0.106 Uiso 1 1 calc R . .
D26C H 0.7069 0.0251 0.7002 0.106 Uiso 1 1 calc R . .
F1 F 0.7308(2) 1.1754(6) 0.5434(3) 0.0464(17) Uani 0.50 1 d P . .
F2 F 0.7913(3) 1.1972(8) 0.4915(4) 0.066(3) Uani 0.50 1 d P . .
F3 F 0.7154(3) 1.2709(9) 0.4552(4) 0.092(3) Uani 0.50 1 d P . .
F4 F 0.7647(3) 1.3633(6) 0.5339(4) 0.078(3) Uani 0.50 1 d P . .
B B 0.7500 1.2500 0.5000 0.045(3) Uani 1 2 d S . .
O12 O 0.5000 1.143(2) 0.7500 0.268(13) Uani 1 2 d S . .
C31 C 0.5391(6) 1.0538(13) 0.7508(5) 0.189(7) Uani 1 1 d D . .
H31A H 0.5668 1.0788 0.7829 0.227 Uiso 1 1 calc R . .
H31B H 0.5514 1.0629 0.7134 0.227 Uiso 1 1 calc R . .
C32 C 0.5273(3) 0.9002(12) 0.7595(4) 0.151(5) Uani 1 1 d D . .
H32A H 0.5439 0.8454 0.7340 0.181 Uiso 1 1 calc R . .
H32B H 0.5374 0.8730 0.8010 0.181 Uiso 1 1 calc R . .
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'
D D 0.0000 0.0000 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O1 Ru O6 89.76(12) . .
O1 Ru O2 179.11(13) . 7_666
O6 Ru O2 89.73(12) . 7_666
O1 Ru O7 90.61(12) . 7_666
O6 Ru O7 179.05(13) . 7_666
O2 Ru O7 89.88(12) 7_666 7_666
O1 Ru O11 94.01(12) . .
O6 Ru O11 87.91(12) . .
O2 Ru O11 86.70(12) 7_666 .
O7 Ru O11 92.93(12) 7_666 .
O1 Ru Ru 89.58(9) . 7_666
O6 Ru Ru 89.58(9) . 7_666
O2 Ru Ru 89.68(9) 7_666 7_666
O7 Ru Ru 89.55(9) 7_666 7_666
O11 Ru Ru 175.61(9) . 7_666
C1 O1 Ru 118.9(3) . .
C1 O2 Ru 118.8(3) . 7_666
C4 O3 C8 117.0(4) . .
C5 O4 C10 114.1(3) . .
C6 O5 C12 117.3(4) . .
C14 O6 Ru 118.8(3) . .
C14 O7 Ru 118.8(3) . 7_666
C17 O8 C21 116.5(4) . .
C18 O9 C23B 117.1(12) . .
C18 O9 C23A 112.0(11) . .
C23B O9 C23A 27.9(10) . .
C19 O10 C25 117.7(4) . .
O2 C1 O1 123.0(4) . .
O2 C1 C2 118.5(4) . .
O1 C1 C2 118.5(4) . .
C7 C2 C3 122.6(5) . .
C7 C2 C1 117.8(4) . .
C3 C2 C1 119.6(4) . .
C2 C3 C4 118.2(5) . .
O3 C4 C3 124.9(5) . .
O3 C4 C5 114.9(5) . .
C3 C4 C5 120.2(5) . .
O4 C5 C6 119.9(5) . .
O4 C5 C4 120.0(5) . .
C6 C5 C4 120.0(5) . .
O5 C6 C7 124.1(5) . .
O5 C6 C5 115.7(4) . .
C7 C6 C5 120.3(5) . .
C2 C7 C6 118.6(5) . .
O3 C8 C9 107.3(4) . .
O4 C10 C11 108.2(4) . .
O5 C12 C13 107.6(5) . .
O7 C14 O6 123.2(4) . .
O7 C14 C15 118.9(4) . .
O6 C14 C15 117.8(4) . .
C20 C15 C16 121.9(4) . .
C20 C15 C14 119.5(4) . .
C16 C15 C14 118.6(4) . .
C15 C16 C17 118.7(5) . .
O8 C17 C18 116.4(5) . .
O8 C17 C16 123.5(5) . .
C18 C17 C16 120.2(5) . .
C17 C18 C19 120.6(5) . .
C17 C18 O9 118.0(5) . .
C19 C18 O9 121.1(5) . .
O10 C19 C18 116.7(5) . .
O10 C19 C20 123.7(5) . .
C18 C19 C20 119.6(5) . .
C15 C20 C19 119.1(5) . .
O8 C21 C22 110.1(5) . .
O9 C23A C24A 119.6(17) . .
O9 C23B C24B 98.5(19) . .
O10 C25 C26 107.0(5) . .
F3 B F3 180.000(4) 7_676 .
F3 B F2 118.4(5) 7_676 7_676
F3 B F2 61.6(5) . 7_676
F3 B F2 61.6(5) 7_676 .
F3 B F2 118.4(5) . .
F2 B F2 180.0(7) 7_676 .
F3 B F4 112.8(5) 7_676 7_676
F3 B F4 67.2(5) . 7_676
F2 B F4 105.8(5) 7_676 7_676
F2 B F4 74.2(4) . 7_676
F3 B F4 67.2(5) 7_676 .
F3 B F4 112.8(5) . .
F2 B F4 74.2(4) 7_676 .
F2 B F4 105.8(4) . .
F4 B F4 180.0(3) 7_676 .
F3 B F1 69.7(4) 7_676 .
F3 B F1 110.3(4) . .
F2 B F1 71.9(4) 7_676 .
F2 B F1 108.1(4) . .
F4 B F1 80.3(4) 7_676 .
F4 B F1 99.7(4) . .
F3 B F1 110.3(4) 7_676 7_676
F3 B F1 69.7(4) . 7_676
F2 B F1 108.1(4) 7_676 7_676
F2 B F1 71.9(4) . 7_676
F4 B F1 99.7(4) 7_676 7_676
F4 B F1 80.3(4) . 7_676
F1 B F1 180.000(2) . 7_676
C31 O12 C31 97(2) . 2_656
O12 C31 C32 118.7(17) . .
C32 C32 C31 99.8(7) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru O1 2.005(3) .
Ru O6 2.009(3) .
Ru O2 2.009(3) 7_666
Ru O7 2.015(3) 7_666
Ru O11 2.254(3) .
Ru Ru 2.2629(8) 7_666
O1 C1 1.276(5) .
O2 C1 1.270(5) .
O2 Ru 2.009(3) 7_666
O3 C4 1.356(6) .
O3 C8 1.430(6) .
O4 C5 1.369(5) .
O4 C10 1.434(5) .
O5 C6 1.367(6) .
O5 C12 1.448(6) .
O6 C14 1.274(5) .
O7 C14 1.264(5) .
O7 Ru 2.015(3) 7_666
O8 C17 1.371(6) .
O8 C21 1.434(7) .
O9 C18 1.393(5) .
O9 C23B 1.48(3) .
O9 C23A 1.50(3) .
O10 C19 1.375(6) .
O10 C25 1.437(7) .
C1 C2 1.498(6) .
C2 C7 1.377(6) .
C2 C3 1.387(6) .
C3 C4 1.391(6) .
C4 C5 1.393(7) .
C5 C6 1.390(7) .
C6 C7 1.388(6) .
C8 C9 1.520(7) .
C10 C11 1.500(6) .
C12 C13 1.480(7) .
C14 C15 1.486(6) .
C15 C20 1.374(6) .
C15 C16 1.387(6) .
C16 C17 1.390(6) .
C17 C18 1.379(7) .
C18 C19 1.390(7) .
C19 C20 1.395(6) .
C21 C22 1.501(7) .
C23A C24A 1.637(16) .
C24B C23B 1.52(3) .
C25 C26 1.499(7) .
F1 B 1.444(6) .
F2 B 1.301(7) .
F3 B 1.282(8) .
F4 B 1.438(7) .
B F3 1.282(8) 7_676
B F2 1.301(7) 7_676
B F4 1.438(7) 7_676
B F1 1.444(6) 7_676
O12 C31 1.413(16) .
O12 C31 1.413(16) 2_656
C31 C32 1.662(13) .
C32 C32 1.472(17) 2_656
