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#$Date: 2021-12-06 10:37:17 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565543.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_1565543
loop_
_publ_author_name
'Vijayan, Paranthaman'
'Yadav, Samanta'
'Yadav, Sunil'
'Gupta, Rajeev'
_publ_section_title
;
 Ruthenium(II) complexes of pyridine-carboxamide ligands bearing appended
 benzothiazole/benzimidazole rings: Structural diversity and catalysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119285
_journal_paper_doi               10.1016/j.ica.2019.119285
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C17 H21 Cl2 N3 O3 Ru S3'
_chemical_formula_sum            'C17 H21 Cl2 N3 O3 Ru S3'
_chemical_formula_weight         583.52
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.623(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0368(3)
_cell_length_b                   11.7297(3)
_cell_length_c                   15.8171(4)
_cell_measurement_reflns_used    11200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8800
_cell_measurement_theta_min      3.6900
_cell_volume                     2232.29(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'xcalibur sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32420
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.564
_diffrn_reflns_theta_min         3.386
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0311
_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)+(0.0266P)²+1.9691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4689
_reflns_number_total             5715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119285.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565543
_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.
;
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 0.75926(2) 0.74561(2) 0.43252(2) 0.02910(6) Uani 1 1 d . . . . .
S1 S 0.80912(5) 0.90943(5) 0.37238(4) 0.03351(13) Uani 1 1 d . . . . .
Cl1 Cl 0.88635(6) 0.63743(6) 0.35027(4) 0.04458(16) Uani 1 1 d . . . . .
S2 S 0.88316(6) 0.76598(6) 0.54075(4) 0.04249(16) Uani 1 1 d . . . . .
Cl2 Cl 0.61408(6) 0.83965(6) 0.50910(5) 0.04967(17) Uani 1 1 d . . . . .
S3 S 0.75859(6) 0.41680(6) 0.58967(5) 0.04432(16) Uani 1 1 d . . . . .
O1 O 0.71029(15) 0.58723(14) 0.48285(10) 0.0385(4) Uani 1 1 d . . . . .
O3 O 0.75262(16) 0.94083(16) 0.29134(12) 0.0479(5) Uani 1 1 d . . . . .
N1 N 0.63172(16) 0.69337(17) 0.34557(12) 0.0313(4) Uani 1 1 d . . . . .
N2 N 0.60525(18) 0.42679(17) 0.45511(13) 0.0378(5) Uani 1 1 d . . . . .
N3 N 0.62029(19) 0.26588(17) 0.53889(14) 0.0399(5) Uani 1 1 d . . . . .
H3A H 0.568465 0.231386 0.510430 0.048 Uiso 1 1 calc R U . . .
C5 C 0.58786(19) 0.58982(19) 0.36432(15) 0.0312(5) Uani 1 1 d . . . . .
O2 O 0.9517(2) 0.8686(2) 0.55104(15) 0.0836(9) Uani 1 1 d . . . . .
C6 C 0.6387(2) 0.5334(2) 0.43919(15) 0.0338(5) Uani 1 1 d . . . . .
C4 C 0.5017(2) 0.5428(2) 0.31640(17) 0.0397(6) Uani 1 1 d . . . . .
H4 H 0.472394 0.472385 0.330929 0.048 Uiso 1 1 calc R U . . .
C1 C 0.5898(2) 0.7486(2) 0.27806(16) 0.0377(5) Uani 1 1 d . . . . .
H1 H 0.619280 0.819345 0.264436 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7940(3) 1.0310(2) 0.4389(2) 0.0536(7) Uani 1 1 d . . . . .
H15A H 0.829069 1.016425 0.493026 0.080 Uiso 1 1 calc R U . . .
H15B H 0.828243 1.095905 0.413328 0.080 Uiso 1 1 calc R U . . .
H15C H 0.716413 1.046220 0.445976 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6526(2) 0.3718(2) 0.51979(16) 0.0366(5) Uani 1 1 d . . . . .
C8 C 0.6753(2) 0.2151(2) 0.60724(17) 0.0395(6) Uani 1 1 d . . . . .
C9 C 0.6580(3) 0.1061(2) 0.63847(18) 0.0476(7) Uani 1 1 d . . . . .
H9 H 0.605121 0.057817 0.613835 0.057 Uiso 1 1 calc R U . . .
C2 C 0.5046(2) 0.7049(2) 0.22775(16) 0.0439(6) Uani 1 1 d . . . . .
H2A H 0.477720 0.745562 0.181021 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4596(2) 0.6008(2) 0.24718(18) 0.0467(7) Uani 1 1 d . . . . .
H3 H 0.401840 0.570184 0.214138 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9533(2) 0.9172(2) 0.35235(19) 0.0489(7) Uani 1 1 d . . . . .
H14A H 0.995274 0.897603 0.402804 0.073 Uiso 1 1 calc R U . . .
H14B H 0.970808 0.864788 0.308017 0.073 Uiso 1 1 calc R U . . .
H14C H 0.971856 0.993241 0.335398 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7223(3) 0.0724(3) 0.7073(2) 0.0551(8) Uani 1 1 d . . . . .
H10 H 0.714145 -0.000908 0.728559 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7548(2) 0.2869(2) 0.64370(18) 0.0428(6) Uani 1 1 d . . . . .
C12 C 0.8170(3) 0.2536(3) 0.7142(2) 0.0582(8) Uani 1 1 d . . . . .
H12 H 0.869073 0.302100 0.739692 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7986(3) 0.1452(3) 0.7454(2) 0.0633(9) Uani 1 1 d . . . . .
H11 H 0.838637 0.120819 0.793158 0.076 Uiso 1 1 calc R U . . .
C16 C 0.8159(3) 0.7467(3) 0.63782(19) 0.0705(10) Uani 1 1 d . . . . .
H16A H 0.769659 0.680031 0.634357 0.106 Uiso 1 1 calc R U . . .
H16B H 0.870624 0.737272 0.682605 0.106 Uiso 1 1 calc R U . . .
H16C H 0.770896 0.812188 0.649126 0.106 Uiso 1 1 calc R U . . .
C17 C 0.9758(3) 0.6482(3) 0.5471(2) 0.0726(10) Uani 1 1 d . . . . .
H17A H 0.934491 0.578613 0.540686 0.109 Uiso 1 1 calc R U . . .
H17B H 1.028652 0.653874 0.502995 0.109 Uiso 1 1 calc R U . . .
H17C H 1.014264 0.648607 0.601113 0.109 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'
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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 Ru1 N1 77.63(7) . .
O1 Ru1 S1 176.94(5) . .
N1 Ru1 S1 99.82(6) . .
O1 Ru1 S2 89.58(5) . .
N1 Ru1 S2 167.15(6) . .
S1 Ru1 S2 93.00(2) . .
O1 Ru1 Cl1 85.88(5) . .
N1 Ru1 Cl1 87.51(5) . .
S1 Ru1 Cl1 92.35(2) . .
S2 Ru1 Cl1 92.84(3) . .
O1 Ru1 Cl2 89.95(5) . .
N1 Ru1 Cl2 86.37(5) . .
S1 Ru1 Cl2 91.58(2) . .
S2 Ru1 Cl2 92.48(3) . .
Cl1 Ru1 Cl2 173.21(2) . .
O3 S1 C14 105.09(13) . .
O3 S1 C15 105.02(14) . .
C14 S1 C15 100.44(14) . .
O3 S1 Ru1 117.41(8) . .
C14 S1 Ru1 113.31(10) . .
C15 S1 Ru1 113.80(10) . .
O2 S2 C16 106.17(17) . .
O2 S2 C17 106.39(19) . .
C16 S2 C17 98.81(18) . .
O2 S2 Ru1 122.01(10) . .
C16 S2 Ru1 109.66(13) . .
C17 S2 Ru1 111.22(12) . .
C7 S3 C13 90.99(13) . .
C6 O1 Ru1 115.36(15) . .
C1 N1 C5 117.9(2) . .
C1 N1 Ru1 128.89(16) . .
C5 N1 Ru1 113.24(15) . .
C7 N2 C6 118.3(2) . .
C7 N3 C8 116.1(2) . .
C7 N3 H3A 122.0 . .
C8 N3 H3A 122.0 . .
N1 C5 C4 121.8(2) . .
N1 C5 C6 114.9(2) . .
C4 C5 C6 123.4(2) . .
O1 C6 N2 124.7(2) . .
O1 C6 C5 118.6(2) . .
N2 C6 C5 116.7(2) . .
C3 C4 C5 119.6(2) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C1 C2 122.6(2) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
S1 C15 H15A 109.5 . .
S1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
S1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C7 N3 120.3(2) . .
N2 C7 S3 129.27(19) . .
N3 C7 S3 110.4(2) . .
N3 C8 C13 111.9(2) . .
N3 C8 C9 126.9(3) . .
C13 C8 C9 121.2(3) . .
C10 C9 C8 117.4(3) . .
C10 C9 H9 121.3 . .
C8 C9 H9 121.3 . .
C3 C2 C1 119.5(3) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C4 C3 C2 118.6(2) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
S1 C14 H14A 109.5 . .
S1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
S1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 C10 C11 121.3(3) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C12 C13 C8 121.1(3) . .
C12 C13 S3 128.3(2) . .
C8 C13 S3 110.7(2) . .
C13 C12 C11 117.3(3) . .
C13 C12 H12 121.4 . .
C11 C12 H12 121.4 . .
C10 C11 C12 121.6(3) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
S2 C16 H16A 109.5 . .
S2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
S2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
S2 C17 H17A 109.5 . .
S2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
S2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.1117(16) .
Ru1 N1 2.1222(18) .
Ru1 S1 2.2337(6) .
Ru1 S2 2.2511(7) .
Ru1 Cl1 2.3991(7) .
Ru1 Cl2 2.4202(7) .
S1 O3 1.4804(19) .
S1 C14 1.776(3) .
S1 C15 1.785(3) .
S2 O2 1.466(2) .
S2 C16 1.771(3) .
S2 C17 1.776(3) .
S3 C7 1.746(3) .
S3 C13 1.749(3) .
O1 C6 1.259(3) .
N1 C1 1.336(3) .
N1 C5 1.360(3) .
N2 C7 1.325(3) .
N2 C6 1.340(3) .
N3 C7 1.339(3) .
N3 C8 1.386(3) .
N3 H3A 0.8600 .
C5 C4 1.382(3) .
C5 C6 1.474(3) .
C4 C3 1.373(4) .
C4 H4 0.9300 .
C1 C2 1.380(3) .
C1 H1 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C8 C13 1.388(4) .
C8 C9 1.388(4) .
C9 C10 1.375(4) .
C9 H9 0.9300 .
C2 C3 1.374(4) .
C2 H2A 0.9300 .
C3 H3 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C10 C11 1.380(5) .
C10 H10 0.9300 .
C13 C12 1.382(4) .
C12 C11 1.384(4) .
C12 H12 0.9300 .
C11 H11 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
