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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/51/4305161.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_4305161
loop_
_publ_author_name
'Ying Cui'
'Yan-Li Niu'
'Man-Li Cao'
'Ke Wang'
'Hao-Jun Mo'
'Yong-Rui Zhong'
'Bao-Hui Ye'
_publ_section_title
;
Ruthenium(II) 2,2'-Bibenzimidazole Complex as a Second-Sphere Receptor
for Anions Interaction and Colorimeter
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5616
_journal_page_last               5624
_journal_paper_doi               10.1021/ic702050b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C35 H30 N8 O2 Ru'
_chemical_formula_weight         695.74
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 115.168(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6959(8)
_cell_length_b                   9.4803(8)
_cell_length_c                   18.3259(12)
_cell_measurement_reflns_used    5936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.50
_cell_volume                     1524.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi 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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11546
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.7256
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                5168
_reflns_number_total             5463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702050b-file005.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4305161
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru -0.173851(16) 1.462388(19) 0.345588(14) 0.03080(5) Uani 1 1 d . . .
N1 N -0.3133(3) 1.3746(3) 0.39138(15) 0.0388(6) Uani 1 1 d . . .
N2 N -0.0805(3) 1.5402(2) 0.45974(14) 0.0325(6) Uani 1 1 d . . .
N3 N -0.2829(3) 1.6512(2) 0.30885(15) 0.0377(6) Uani 1 1 d . . .
N4 N -0.0344(3) 1.5612(2) 0.30384(14) 0.0351(6) Uani 1 1 d . . .
N5 N -0.2706(3) 1.3602(2) 0.23424(14) 0.0349(6) Uani 1 1 d . . .
N7 N -0.2488(3) 1.1820(3) 0.15528(14) 0.0390(6) Uani 1 1 d . . .
N6 N -0.0509(2) 1.2745(2) 0.36860(13) 0.0320(6) Uani 1 1 d . . .
N8 N 0.0177(3) 1.0843(3) 0.31469(15) 0.0422(7) Uani 1 1 d . . .
C1 C -0.4339(4) 1.2905(4) 0.3506(2) 0.0536(9) Uani 1 1 d . . .
H1A H -0.4625 1.2742 0.2960 0.064 Uiso 1 1 d R . .
C2 C -0.5159(4) 1.2285(4) 0.3877(3) 0.0699(11) Uani 1 1 d . . .
H2A H -0.5999 1.1725 0.3579 0.084 Uiso 1 1 d R . .
C3 C -0.4732(5) 1.2493(5) 0.4680(3) 0.0786(12) Uani 1 1 d . . .
H3A H -0.5256 1.2052 0.4940 0.094 Uiso 1 1 d R . .
C4 C -0.3509(4) 1.3359(4) 0.5101(2) 0.0622(10) Uani 1 1 d . . .
H4A H -0.3213 1.3524 0.5648 0.075 Uiso 1 1 d R . .
C5 C -0.2731(3) 1.3991(3) 0.47072(19) 0.0424(7) Uani 1 1 d . . .
C6 C -0.1452(4) 1.4973(3) 0.50888(19) 0.0366(7) Uani 1 1 d . . .
C7 C -0.0962(4) 1.5495(3) 0.5868(2) 0.0488(9) Uani 1 1 d . . .
H7A H -0.1430 1.5203 0.6192 0.059 Uiso 1 1 d R . .
C8 C 0.0222(4) 1.6449(4) 0.6153(2) 0.0526(9) Uani 1 1 d . . .
H8A H 0.0563 1.6806 0.6674 0.063 Uiso 1 1 d R . .
C9 C 0.0890(4) 1.6867(4) 0.5667(2) 0.0520(9) Uani 1 1 d . . .
H9A H 0.1696 1.7503 0.5851 0.062 Uiso 1 1 d R . .
C10 C 0.0344(4) 1.6326(3) 0.49018(19) 0.0442(8) Uani 1 1 d . . .
H10A H 0.0800 1.6620 0.4572 0.053 Uiso 1 1 d R . .
C11 C -0.4027(4) 1.6981(4) 0.3211(2) 0.0498(9) Uani 1 1 d . . .
H11A H -0.4423 1.6399 0.3484 0.060 Uiso 1 1 d R . .
C12 C -0.4688(4) 1.8278(4) 0.2954(2) 0.0632(11) Uani 1 1 d . . .
H12A H -0.5503 1.8572 0.3058 0.076 Uiso 1 1 d R . .
C13 C -0.4118(5) 1.9135(4) 0.2538(3) 0.0706(14) Uani 1 1 d . . .
H13A H -0.4558 2.0010 0.2348 0.085 Uiso 1 1 d R . .
C14 C -0.2901(4) 1.8685(4) 0.2410(2) 0.0576(11) Uani 1 1 d . . .
H14A H -0.2508 1.9251 0.2129 0.069 Uiso 1 1 d R . .
C15 C -0.2259(4) 1.7380(3) 0.26986(18) 0.0414(8) Uani 1 1 d . . .
C16 C -0.0868(3) 1.6860(3) 0.26550(18) 0.0408(8) Uani 1 1 d . . .
C17 C -0.0099(4) 1.7552(4) 0.2275(2) 0.0571(10) Uani 1 1 d . . .
H17A H -0.0491 1.8387 0.1997 0.068 Uiso 1 1 d R . .
C18 C 0.1237(4) 1.7019(4) 0.2308(2) 0.0659(11) Uani 1 1 d . . .
H18A H 0.1763 1.7487 0.2058 0.079 Uiso 1 1 d R . .
C19 C 0.1779(4) 1.5788(4) 0.2712(2) 0.0565(10) Uani 1 1 d . . .
H19A H 0.2690 1.5411 0.2746 0.068 Uiso 1 1 d R . .
C20 C 0.0970(4) 1.5103(4) 0.3070(2) 0.0430(8) Uani 1 1 d . . .
H20A H 0.1348 1.4261 0.3342 0.052 Uiso 1 1 d R . .
C27 C -0.1964(3) 1.2431(3) 0.22812(16) 0.0334(7) Uani 1 1 d . . .
C21 C -0.3842(3) 1.3772(3) 0.15814(18) 0.0373(7) Uani 1 1 d . . .
C22 C -0.5001(4) 1.4773(4) 0.1248(2) 0.0465(9) Uani 1 1 d . . .
H23A H -0.5113 1.5492 0.1564 0.056 Uiso 1 1 d R . .
C23 C -0.5967(4) 1.4673(4) 0.0448(2) 0.0578(11) Uani 1 1 d . . .
H24A H -0.6750 1.5326 0.0218 0.069 Uiso 1 1 d R . .
C24 C -0.5793(4) 1.3600(4) -0.0033(2) 0.0560(10) Uani 1 1 d . . .
H25A H -0.6459 1.3563 -0.0577 0.067 Uiso 1 1 d R . .
C25 C -0.4679(3) 1.2607(4) 0.02754(19) 0.0490(9) Uani 1 1 d . . .
H26A H -0.4576 1.1904 -0.0051 0.059 Uiso 1 1 d R . .
C26 C -0.3691(3) 1.2673(3) 0.10962(17) 0.0379(7) Uani 1 1 d . . .
C28 C -0.0725(3) 1.1966(3) 0.30264(18) 0.0351(7) Uani 1 1 d . . .
C34 C 0.0648(3) 1.2056(3) 0.43045(17) 0.0345(7) Uani 1 1 d . . .
C33 C 0.1362(3) 1.2308(3) 0.51355(18) 0.0407(8) Uani 1 1 d . . .
H30A H 0.1093 1.3080 0.5361 0.049 Uiso 1 1 d R . .
C32 C 0.2460(4) 1.1381(4) 0.56043(19) 0.0481(9) Uani 1 1 d . . .
H31A H 0.2954 1.1535 0.6157 0.058 Uiso 1 1 d R . .
C31 C 0.2864(4) 1.0214(4) 0.5276(2) 0.0497(9) Uani 1 1 d . . .
H32A H 0.3620 0.9606 0.5612 0.060 Uiso 1 1 d R . .
C30 C 0.2163(4) 0.9949(4) 0.4462(2) 0.0479(9) Uani 1 1 d . . .
H33A H 0.2425 0.9160 0.4246 0.058 Uiso 1 1 d R . .
C29 C 0.1063(3) 1.0874(3) 0.39709(18) 0.0373(7) Uani 1 1 d . . .
O1 O -0.0949(4) 1.0090(3) 0.09001(18) 0.0768(9) Uani 1 1 d . . .
H1B H -0.1330 1.0584 0.1106 0.092 Uiso 1 1 d R . .
C35 C -0.1602(6) 1.0204(5) 0.0056(3) 0.0761(14) Uani 1 1 d . . .
H35A H -0.0819 1.0404 -0.0118 0.091 Uiso 1 1 d R . .
H35B H -0.2098 0.9334 -0.0181 0.091 Uiso 1 1 d R . .
H35C H -0.2336 1.0955 -0.0109 0.091 Uiso 1 1 d R . .
O1W O 0.2047(3) 1.0496(3) 0.22426(19) 0.0722(9) Uani 1 1 d . . .
H1 H 0.1489 1.0615 0.2507 0.108 Uiso 1 1 d R . .
H2 H 0.1259 1.0295 0.1793 0.108 Uiso 1 1 d 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'
H H 0.0000 0.0000 '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
N2 Ru N3 87.85(9) . . ?
N2 Ru N4 98.22(10) . . ?
N3 Ru N4 78.85(10) . . ?
N2 Ru N1 78.94(10) . . ?
N3 Ru N1 98.75(10) . . ?
N4 Ru N1 176.40(10) . . ?
N2 Ru N6 97.82(9) . . ?
N3 Ru N6 170.84(10) . . ?
N4 Ru N6 93.16(9) . . ?
N1 Ru N6 89.43(9) . . ?
N2 Ru N5 173.45(9) . . ?
N3 Ru N5 97.48(9) . . ?
N4 Ru N5 86.59(10) . . ?
N1 Ru N5 96.42(10) . . ?
N6 Ru N5 77.38(9) . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Ru 125.6(2) . . ?
C5 N1 Ru 115.6(2) . . ?
C10 N2 C6 117.2(3) . . ?
C10 N2 Ru 126.4(2) . . ?
C6 N2 Ru 116.37(19) . . ?
C11 N3 C15 117.5(3) . . ?
C11 N3 Ru 126.5(2) . . ?
C15 N3 Ru 115.9(2) . . ?
C20 N4 C16 118.4(3) . . ?
C20 N4 Ru 125.9(2) . . ?
C16 N4 Ru 115.5(2) . . ?
C27 N5 C21 103.7(2) . . ?
C27 N5 Ru 115.36(17) . . ?
C21 N5 Ru 140.6(2) . . ?
C27 N7 C26 102.5(2) . . ?
C28 N6 C34 103.8(2) . . ?
C28 N6 Ru 115.30(17) . . ?
C34 N6 Ru 140.29(19) . . ?
C28 N8 C29 102.8(2) . . ?
N1 C1 C2 121.7(4) . . ?
C3 C2 C1 119.8(4) . . ?
C2 C3 C4 119.0(4) . . ?
C3 C4 C5 119.7(4) . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 C6 114.8(3) . . ?
C4 C5 C6 124.3(3) . . ?
N2 C6 C7 121.4(3) . . ?
N2 C6 C5 114.1(3) . . ?
C7 C6 C5 124.4(3) . . ?
C8 C7 C6 119.2(3) . . ?
C9 C8 C7 119.6(3) . . ?
C8 C9 C10 118.4(3) . . ?
N2 C10 C9 124.2(3) . . ?
N3 C11 C12 123.1(4) . . ?
C11 C12 C13 118.6(4) . . ?
C14 C13 C12 119.3(4) . . ?
C13 C14 C15 119.6(4) . . ?
N3 C15 C14 121.8(3) . . ?
N3 C15 C16 114.5(3) . . ?
C14 C15 C16 123.6(3) . . ?
N4 C16 C17 120.7(3) . . ?
N4 C16 C15 114.5(3) . . ?
C17 C16 C15 124.9(3) . . ?
C18 C17 C16 120.4(3) . . ?
C19 C18 C17 118.7(4) . . ?
C18 C19 C20 119.7(4) . . ?
N4 C20 C19 122.1(3) . . ?
N7 C27 N5 116.6(2) . . ?
N7 C27 C28 128.1(3) . . ?
N5 C27 C28 115.3(2) . . ?
N5 C21 C22 132.3(3) . . ?
N5 C21 C26 107.4(3) . . ?
C22 C21 C26 120.2(3) . . ?
C23 C22 C21 118.6(3) . . ?
C22 C23 C24 120.9(3) . . ?
C25 C24 C23 121.8(3) . . ?
C24 C25 C26 118.4(3) . . ?
N7 C26 C25 130.1(3) . . ?
N7 C26 C21 109.8(2) . . ?
C25 C26 C21 120.1(3) . . ?
N8 C28 N6 116.4(2) . . ?
N8 C28 C27 128.3(3) . . ?
N6 C28 C27 115.2(2) . . ?
N6 C34 C33 132.0(3) . . ?
N6 C34 C29 107.6(2) . . ?
C33 C34 C29 120.4(3) . . ?
C32 C33 C34 117.8(3) . . ?
C33 C32 C31 121.8(3) . . ?
C30 C31 C32 120.9(3) . . ?
C31 C30 C29 118.7(3) . . ?
C30 C29 N8 130.3(3) . . ?
C30 C29 C34 120.4(3) . . ?
N8 C29 C34 109.3(3) . . ?
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
Ru N2 2.032(2) . ?
Ru N3 2.042(2) . ?
Ru N4 2.043(3) . ?
Ru N1 2.046(3) . ?
Ru N6 2.084(2) . ?
Ru N5 2.087(2) . ?
N1 C1 1.349(4) . ?
N1 C5 1.356(4) . ?
N2 C10 1.338(4) . ?
N2 C6 1.360(4) . ?
N3 C11 1.349(4) . ?
N3 C15 1.352(4) . ?
N4 C20 1.340(4) . ?
N4 C16 1.359(4) . ?
N5 C27 1.353(4) . ?
N5 C21 1.370(4) . ?
N7 C27 1.341(4) . ?
N7 C26 1.373(4) . ?
N6 C28 1.355(4) . ?
N6 C34 1.375(3) . ?
N8 C28 1.336(4) . ?
N8 C29 1.384(4) . ?
C1 C2 1.378(5) . ?
C2 C3 1.364(6) . ?
C3 C4 1.378(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.468(4) . ?
C6 C7 1.391(5) . ?
C7 C8 1.378(5) . ?
C8 C9 1.364(5) . ?
C9 C10 1.371(5) . ?
C11 C12 1.375(5) . ?
C12 C13 1.380(6) . ?
C13 C14 1.366(6) . ?
C14 C15 1.384(5) . ?
C15 C16 1.470(5) . ?
C16 C17 1.382(5) . ?
C17 C18 1.368(6) . ?
C18 C19 1.362(6) . ?
C19 C20 1.381(5) . ?
C27 C28 1.452(4) . ?
C21 C22 1.398(4) . ?
C21 C26 1.417(4) . ?
C22 C23 1.367(5) . ?
C23 C24 1.403(6) . ?
C24 C25 1.361(5) . ?
C25 C26 1.399(4) . ?
C34 C33 1.400(4) . ?
C34 C29 1.414(4) . ?
C33 C32 1.366(4) . ?
C32 C31 1.393(5) . ?
C31 C30 1.375(5) . ?
C30 C29 1.378(5) . ?
O1 C35 1.404(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660800
2 PubChem 139127991
