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#$Date: 2020-06-05 13:59:00 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704317.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_7704317
loop_
_publ_author_name
'Kang, Shi-Rui'
'Zhou, Zi-Qin'
'Xiong, Chang-Feng'
'Liu, Bin'
'McGrady, John E.'
'Obies, Mohammed'
'Liu, Chao'
'He, Piao'
'Yi, Xiao-Yi'
_publ_section_title
;
 Structural, spectroscopic and electronic properties of a family of
 face-shared bi-octahedral Ru₂<sup>5+/6+</sup> complexes with a
 bridging 2,5-di(2-pyridyl)pyrrolide ligand.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7053
_journal_page_last               7059
_journal_paper_doi               10.1039/d0dt01325k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C28 H20 Cl3 N6 O0 Ru2'
_chemical_formula_weight         748.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-12-26 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.483(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.995(3)
_cell_length_b                   9.262(3)
_cell_length_c                   16.685(4)
_cell_measurement_reflns_used    7037
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.20
_cell_volume                     1383.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21203
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.680
_diffrn_reflns_theta_min         2.199
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+2.4376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2683
_reflns_number_total             3208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01325k2.cif
_cod_data_source_block           2_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704316--7704319.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7704317
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.13364(3) 0.22582(3) 0.32708(2) 0.02244(9) Uani 1 1 d . . . . .
Cl1 Cl 0.35318(9) 0.13573(10) 0.35272(6) 0.0379(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0000 0.00286(12) 0.2500 0.0307(2) Uani 1 2 d S T P . .
N1 N -0.0587(3) 0.3201(3) 0.31786(19) 0.0277(6) Uani 1 1 d . . . . .
N2 N 0.1810(3) 0.1492(3) 0.45674(18) 0.0276(6) Uani 1 1 d . . . . .
N3 N 0.2269(3) 0.4228(3) 0.3780(2) 0.0306(6) Uani 1 1 d . . . . .
C1 C 0.0795(4) 0.1842(4) 0.4749(2) 0.0298(7) Uani 1 1 d . . . . .
C2 C 0.0973(4) 0.1363(4) 0.5605(3) 0.0426(9) Uani 1 1 d . . . . .
H2A H 0.0275 0.1619 0.5726 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2164(5) 0.0525(5) 0.6265(3) 0.0467(10) Uani 1 1 d . . . . .
H3A H 0.2287 0.0203 0.6836 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3187(5) 0.0160(5) 0.6067(3) 0.0468(10) Uani 1 1 d . . . . .
H4A H 0.4010 -0.0410 0.6506 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2975(4) 0.0650(4) 0.5219(2) 0.0395(8) Uani 1 1 d . . . . .
H5A H 0.3662 0.0391 0.5088 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0387(4) 0.2807(4) 0.4056(2) 0.0356(8) Uani 1 1 d . . . . .
C12 C -0.1135(5) 0.3746(6) 0.4265(3) 0.0645(14) Uani 1 1 d . . . . .
H12A H -0.1170 0.3706 0.4808 0.077 Uiso 1 1 calc R U . . .
C13 C -0.1826(6) 0.4764(6) 0.3518(3) 0.0692(16) Uani 1 1 d . . . . .
H13A H -0.2430 0.5521 0.3458 0.083 Uiso 1 1 calc R U . . .
C14 C -0.1452(4) 0.4445(4) 0.2878(3) 0.0395(8) Uani 1 1 d . . . . .
C15 C 0.2111(4) 0.5101(4) 0.3076(3) 0.0376(8) Uani 1 1 d . . . . .
C16 C 0.2619(5) 0.6515(5) 0.3295(3) 0.0575(12) Uani 1 1 d . . . . .
H16A H 0.2475 0.7123 0.2803 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3533(5) 0.6111(5) 0.4958(3) 0.0542(11) Uani 1 1 d . . . . .
H17A H 0.4036 0.6425 0.5606 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2970(4) 0.4728(4) 0.4701(3) 0.0413(9) Uani 1 1 d . . . . .
H18A H 0.3081 0.4122 0.5183 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3336(6) 0.7015(5) 0.4242(4) 0.0621(13) Uani 1 1 d . . . . .
H26A H 0.3685 0.7960 0.4396 0.075 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
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
N3 Ru1 N2 96.52(11) . . ?
N3 Ru1 N1 84.52(11) . . ?
N2 Ru1 N1 81.69(10) . . ?
N3 Ru1 N1 83.15(11) . 2 ?
N2 Ru1 N1 173.63(10) . 2 ?
N1 Ru1 N1 91.95(11) . 2 ?
N3 Ru1 Cl1 91.55(8) . . ?
N2 Ru1 Cl1 94.64(8) . . ?
N1 Ru1 Cl1 174.26(7) . . ?
N1 Ru1 Cl1 91.73(7) 2 . ?
N3 Ru1 Cl2 173.78(8) . . ?
N2 Ru1 Cl2 88.22(8) . . ?
N1 Ru1 Cl2 92.21(8) . . ?
N1 Ru1 Cl2 91.69(7) 2 . ?
Cl1 Ru1 Cl2 92.09(3) . . ?
N3 Ru1 Ru1 115.54(8) . 2 ?
N2 Ru1 Ru1 120.44(8) . 2 ?
N1 Ru1 Ru1 55.42(7) . 2 ?
N1 Ru1 Ru1 54.64(7) 2 2 ?
Cl1 Ru1 Ru1 130.27(3) . 2 ?
Cl2 Ru1 Ru1 58.359(19) . 2 ?
Ru1 Cl2 Ru1 63.28(4) . 2 ?
C14 N1 C11 104.7(3) . . ?
C14 N1 Ru1 141.2(2) . . ?
C11 N1 Ru1 105.2(2) . . ?
C14 N1 Ru1 100.9(2) . 2 ?
C11 N1 Ru1 140.2(2) . 2 ?
Ru1 N1 Ru1 69.94(8) . 2 ?
C1 N2 C5 118.7(3) . . ?
C1 N2 Ru1 114.7(2) . . ?
C5 N2 Ru1 126.5(2) . . ?
C18 N3 C15 119.2(3) . . ?
C18 N3 Ru1 127.4(3) . . ?
C15 N3 Ru1 113.3(2) . . ?
N2 C1 C2 120.6(3) . . ?
N2 C1 C11 116.4(3) . . ?
C2 C1 C11 122.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N2 C5 C4 122.4(3) . . ?
N2 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C12 C11 N1 110.3(3) . . ?
C12 C11 C1 125.6(3) . . ?
N1 C11 C1 121.5(3) . . ?
C11 C12 C13 107.4(3) . . ?
C11 C12 H12A 126.3 . . ?
C13 C12 H12A 126.3 . . ?
C14 C13 C12 107.2(4) . . ?
C14 C13 H13A 126.4 . . ?
C12 C13 H13A 126.4 . . ?
C13 C14 N1 110.3(3) . . ?
C13 C14 C15 125.2(3) . 2 ?
N1 C14 C15 123.2(3) . 2 ?
N3 C15 C16 120.4(3) . . ?
N3 C15 C14 115.8(3) . 2 ?
C16 C15 C14 123.8(4) . 2 ?
C15 C16 C26 119.8(4) . . ?
C15 C16 H16A 120.1 . . ?
C26 C16 H16A 120.1 . . ?
C26 C17 C18 118.8(4) . . ?
C26 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
N3 C18 C17 122.3(4) . . ?
N3 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
C17 C26 C16 119.5(4) . . ?
C17 C26 H26A 120.2 . . ?
C16 C26 H26A 120.2 . . ?
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 N3 2.023(3) . ?
Ru1 N2 2.037(3) . ?
Ru1 N1 2.210(3) . ?
Ru1 N1 2.231(3) 2 ?
Ru1 Cl1 2.3467(10) . ?
Ru1 Cl2 2.4257(12) . ?
Ru1 Ru1 2.5450(10) 2 ?
Cl2 Ru1 2.4257(12) 2 ?
N1 C14 1.389(4) . ?
N1 C11 1.397(4) . ?
N1 Ru1 2.231(3) 2 ?
N2 C1 1.354(4) . ?
N2 C5 1.347(4) . ?
N3 C18 1.339(4) . ?
N3 C15 1.352(4) . ?
C1 C2 1.397(4) . ?
C1 C11 1.442(5) . ?
C2 C3 1.363(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.372(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C11 C12 1.373(5) . ?
C12 C13 1.386(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.445(5) 2 ?
C15 C16 1.387(5) . ?
C15 C14 1.445(5) 2 ?
C16 C26 1.373(6) . ?
C16 H16A 0.9300 . ?
C17 C26 1.369(7) . ?
C17 C18 1.378(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C26 H26A 0.9300 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C1 C2 1.3(5) . . . . ?
Ru1 N2 C1 C2 178.9(3) . . . . ?
C5 N2 C1 C11 176.8(3) . . . . ?
Ru1 N2 C1 C11 -5.6(4) . . . . ?
N2 C1 C2 C3 -0.7(6) . . . . ?
C11 C1 C2 C3 -175.9(4) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C1 N2 C5 C4 -1.4(6) . . . . ?
Ru1 N2 C5 C4 -178.7(3) . . . . ?
C3 C4 C5 N2 0.7(6) . . . . ?
C14 N1 C11 C12 1.7(5) . . . . ?
Ru1 N1 C11 C12 156.7(3) . . . . ?
Ru1 N1 C11 C12 -126.6(4) 2 . . . ?
C14 N1 C11 C1 -161.1(3) . . . . ?
Ru1 N1 C11 C1 -6.1(4) . . . . ?
Ru1 N1 C11 C1 70.6(5) 2 . . . ?
N2 C1 C11 C12 -151.8(4) . . . . ?
C2 C1 C11 C12 23.6(7) . . . . ?
N2 C1 C11 N1 8.3(5) . . . . ?
C2 C1 C11 N1 -176.3(3) . . . . ?
N1 C11 C12 C13 -0.1(6) . . . . ?
C1 C11 C12 C13 161.8(4) . . . . ?
C11 C12 C13 C14 -1.5(6) . . . . ?
C12 C13 C14 N1 2.7(6) . . . . ?
C12 C13 C14 C15 170.2(4) . . . 2 ?
C11 N1 C14 C13 -2.7(5) . . . . ?
Ru1 N1 C14 C13 -142.1(4) . . . . ?
Ru1 N1 C14 C13 146.5(3) 2 . . . ?
C11 N1 C14 C15 -170.5(4) . . . 2 ?
Ru1 N1 C14 C15 50.1(6) . . . 2 ?
Ru1 N1 C14 C15 -21.3(4) 2 . . 2 ?
C18 N3 C15 C16 -2.3(5) . . . . ?
Ru1 N3 C15 C16 176.5(3) . . . . ?
C18 N3 C15 C14 175.2(3) . . . 2 ?
Ru1 N3 C15 C14 -6.0(4) . . . 2 ?
N3 C15 C16 C26 2.3(7) . . . . ?
C14 C15 C16 C26 -174.9(4) 2 . . . ?
C15 N3 C18 C17 0.3(5) . . . . ?
Ru1 N3 C18 C17 -178.3(3) . . . . ?
C26 C17 C18 N3 1.6(6) . . . . ?
C18 C17 C26 C16 -1.5(7) . . . . ?
C15 C16 C26 C17 -0.4(7) . . . . ?
