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#$Date: 2023-07-03 01:44:36 +0300 (Mon, 03 Jul 2023) $
#$Revision: 284749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713344.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_7713344
loop_
_publ_author_name
'Guo, Li-Xiang'
'Gao, Yao'
'Zhang , Pei'
'Yang, Jianhui'
'Liu, Bin'
_publ_section_title
;
 A Family of Edge-sharing Bi-octahedral Diruthenium(III,III) Compounds
 Containing Ru-Ru Single Bond
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01302B
_journal_year                    2023
_chemical_formula_moiety         'C20 H22 F12 O10 Ru2'
_chemical_formula_sum            'C20 H22 F12 O10 Ru2'
_chemical_formula_weight         852.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-21 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.218(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7030(6)
_cell_length_b                   18.5622(13)
_cell_length_c                   8.6999(6)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.643
_cell_measurement_theta_min      4.144
_cell_volume                     1391.01(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.651
_diffrn_reflns_theta_min         2.194
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0348P)²+7.4399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2142
_reflns_number_total             2627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01302b2.cif
_cod_data_source_block           p21c_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713344
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.735
_shelx_estimated_absorpt_t_max   0.838
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.03094(4) 0.43933(2) 0.05228(5) 0.01873(16) Uani 1 1 d . . . . .
O1 O 0.1253(4) 0.41726(19) -0.1481(4) 0.0256(8) Uani 1 1 d . . . . .
O2 O 0.0646(4) 0.5289(2) -0.2466(4) 0.0289(9) Uani 1 1 d . . . . .
O3 O 0.1561(4) 0.5286(2) 0.0910(4) 0.0255(8) Uani 1 1 d . . . . .
O4 O -0.0829(4) 0.34356(19) 0.0428(4) 0.0273(8) Uani 1 1 d . . . . .
O5 O 0.2150(4) 0.3912(2) 0.1819(4) 0.0293(9) Uani 1 1 d . . . . .
C1 C 0.1191(6) 0.4653(3) -0.2545(6) 0.0262(12) Uani 1 1 d . . . . .
C2 C 0.1813(7) 0.4448(3) -0.3990(7) 0.0339(13) Uani 1 1 d . . . . .
H2A H 0.096226 0.431160 -0.476193 0.041 Uiso 1 1 d R U . . .
H2B H 0.247006 0.403430 -0.377213 0.041 Uiso 1 1 d R U . . .
C3 C 0.2736(8) 0.5038(4) -0.4644(8) 0.0467(17) Uani 1 1 d . . . . .
H3A H 0.310539 0.486976 -0.556929 0.070 Uiso 1 1 d R U . . .
H3B H 0.207999 0.544956 -0.488769 0.070 Uiso 1 1 d R U . . .
H3C H 0.360409 0.516936 -0.388719 0.070 Uiso 1 1 d R U . . .
C4 C 0.3133(6) 0.5357(3) 0.0511(7) 0.0316(13) Uani 1 1 d . . . . .
H4A H 0.308096 0.551541 -0.054544 0.038 Uiso 1 1 d R U . . .
H4B H 0.365076 0.489961 0.061246 0.038 Uiso 1 1 d R U . . .
C5 C 0.4022(7) 0.5893(4) 0.1566(8) 0.0392(15) Uani 1 1 d . . . . .
H5A H 0.505475 0.594486 0.131230 0.059 Uiso 1 1 d R U . . .
H5B H 0.350004 0.634956 0.145290 0.059 Uiso 1 1 d R U . . .
H5C H 0.407374 0.572956 0.261861 0.059 Uiso 1 1 d R U . . .
C6 C 0.1150(7) 0.2714(3) 0.1852(7) 0.0365(14) Uani 1 1 d . . . . .
H6A H 0.139570 0.223359 0.221429 0.044 Uiso 1 1 d R U . . .
C7 C -0.0306(6) 0.2855(3) 0.1019(7) 0.0280(12) Uani 1 1 d . . . . .
C8 C 0.2260(6) 0.3253(3) 0.2169(7) 0.0307(13) Uani 1 1 d . . . . .
C9 C -0.1453(7) 0.2231(3) 0.0686(7) 0.0356(14) Uani 1 1 d D . . . .
C10 C 0.3846(7) 0.3057(3) 0.3069(7) 0.0415(16) Uani 1 1 d D . . . .
F1 F -0.1401(15) 0.1942(8) -0.0698(13) 0.078(5) Uani 0.69(2) 1 d D . P A 1
F2 F -0.2915(12) 0.2431(6) 0.0722(13) 0.054(3) Uani 0.69(2) 1 d D . P A 1
F3 F -0.1168(14) 0.1701(7) 0.1718(16) 0.051(3) Uani 0.69(2) 1 d D . P A 1
F1' F -0.154(5) 0.207(2) -0.073(3) 0.16(2) Uani 0.31(2) 1 d D . P A 2
F2' F -0.276(4) 0.246(2) 0.092(6) 0.18(2) Uani 0.31(2) 1 d D . P A 2
F3' F -0.117(5) 0.1661(17) 0.145(5) 0.123(18) Uani 0.31(2) 1 d D . P A 2
F4 F 0.4020(18) 0.2385(5) 0.339(3) 0.127(9) Uani 0.69(2) 1 d D . P A 3
F5 F 0.4168(14) 0.3409(8) 0.4362(14) 0.075(5) Uani 0.69(2) 1 d D . P A 3
F6 F 0.4934(10) 0.3244(11) 0.2261(13) 0.099(6) Uani 0.69(2) 1 d D . P A 3
F4' F 0.368(3) 0.297(3) 0.449(2) 0.126(19) Uani 0.31(2) 1 d D . P A 4
F5' F 0.491(3) 0.3513(12) 0.303(6) 0.16(3) Uani 0.31(2) 1 d D . P A 4
F6' F 0.433(4) 0.2463(16) 0.264(4) 0.092(14) Uani 0.31(2) 1 d D . P A 4
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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
O3 Ru1 O3 103.65(13) . 3_565 ?
O3 Ru1 O5 84.43(14) . . ?
O3 Ru1 O5 170.91(15) 3_565 . ?
O3 Ru1 O4 171.94(15) . . ?
O3 Ru1 O4 83.46(15) 3_565 . ?
O5 Ru1 O4 88.79(15) . . ?
O3 Ru1 O1 91.93(15) . . ?
O3 Ru1 O1 85.39(14) 3_565 . ?
O5 Ru1 O1 90.23(15) . . ?
O4 Ru1 O1 92.44(15) . . ?
O3 Ru1 O2 84.18(15) . 3_565 ?
O3 Ru1 O2 92.18(15) 3_565 3_565 ?
O5 Ru1 O2 92.80(15) . 3_565 ?
O4 Ru1 O2 91.83(15) . 3_565 ?
O1 Ru1 O2 174.82(14) . 3_565 ?
O3 Ru1 Ru1 51.98(10) . 3_565 ?
O3 Ru1 Ru1 51.66(11) 3_565 3_565 ?
O5 Ru1 Ru1 136.23(11) . 3_565 ?
O4 Ru1 Ru1 134.98(10) . 3_565 ?
O1 Ru1 Ru1 87.83(10) . 3_565 ?
O2 Ru1 Ru1 87.07(11) 3_565 3_565 ?
C1 O1 Ru1 119.3(3) . . ?
C1 O2 Ru1 120.1(4) . 3_565 ?
C4 O3 Ru1 122.9(3) . . ?
C4 O3 Ru1 122.1(3) . 3_565 ?
Ru1 O3 Ru1 76.35(13) . 3_565 ?
C7 O4 Ru1 126.2(3) . . ?
C8 O5 Ru1 126.0(4) . . ?
O2 C1 O1 125.6(5) . . ?
O2 C1 C2 117.7(5) . . ?
O1 C1 C2 116.7(5) . . ?
C1 C2 C3 114.1(5) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 C5 109.6(5) . . ?
O3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.5 . . ?
O3 C4 H4B 109.9 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.4 . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.0 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C8 121.6(5) . . ?
C7 C6 H6A 119.3 . . ?
C8 C6 H6A 119.2 . . ?
O4 C7 C6 128.7(5) . . ?
O4 C7 C9 112.7(5) . . ?
C6 C7 C9 118.6(5) . . ?
O5 C8 C6 128.5(5) . . ?
O5 C8 C10 112.7(5) . . ?
C6 C8 C10 118.7(5) . . ?
F2' C9 F3' 107.7(17) . . ?
F2' C9 F1' 108.0(17) . . ?
F3' C9 F1' 107.6(17) . . ?
F1 C9 F2 106.9(8) . . ?
F1 C9 F3 106.6(8) . . ?
F2 C9 F3 106.0(7) . . ?
F2' C9 C7 107(2) . . ?
F3' C9 C7 118(2) . . ?
F1' C9 C7 107.9(18) . . ?
F1 C9 C7 111.9(7) . . ?
F2 C9 C7 112.7(7) . . ?
F3 C9 C7 112.2(8) . . ?
F6' C10 F5' 107.5(14) . . ?
F6' C10 F4' 105.6(14) . . ?
F5' C10 F4' 107.1(13) . . ?
F4 C10 F5 107.4(9) . . ?
F4 C10 F6 107.6(9) . . ?
F5 C10 F6 104.5(8) . . ?
F6' C10 C8 111.9(15) . . ?
F5' C10 C8 116.1(11) . . ?
F4' C10 C8 108.1(13) . . ?
F4 C10 C8 114.3(7) . . ?
F5 C10 C8 113.1(6) . . ?
F6 C10 C8 109.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O3 1.985(4) . ?
Ru1 O3 1.994(4) 3_565 ?
Ru1 O5 2.029(4) . ?
Ru1 O4 2.031(4) . ?
Ru1 O1 2.071(4) . ?
Ru1 O2 2.073(4) 3_565 ?
Ru1 Ru1 2.4597(8) 3_565 ?
O1 C1 1.281(7) . ?
O2 C1 1.277(7) . ?
O3 C4 1.464(6) . ?
O4 C7 1.252(6) . ?
O5 C8 1.261(7) . ?
C1 C2 1.487(8) . ?
C2 C3 1.516(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.492(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9599 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9599 . ?
C6 C7 1.391(8) . ?
C6 C8 1.392(8) . ?
C6 H6A 0.9600 . ?
C7 C9 1.528(8) . ?
C8 C10 1.530(8) . ?
C9 F2' 1.25(3) . ?
C9 F3' 1.25(2) . ?
C9 F1' 1.26(2) . ?
C9 F1 1.326(11) . ?
C9 F2 1.330(10) . ?
C9 F3 1.331(11) . ?
C10 F6' 1.257(18) . ?
C10 F5' 1.258(17) . ?
C10 F4' 1.273(18) . ?
C10 F4 1.283(11) . ?
C10 F5 1.296(10) . ?
C10 F6 1.305(10) . ?
