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#$Date: 2024-07-05 19:33:13 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716206.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_7716206
loop_
_publ_author_name
'Chandra, Anushri'
'Basu, Pousali'
'Raha, Shreya'
'Dhibar, Papu'
'Bhattacharya, Samaresh'
_publ_section_title
;
 Development of ruthenium complexes with S-donor ligands for application
 in synthesis, catalytic acceptorless alcohol dehydrogenation and
 crossed-aldol condensation.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10675
_journal_page_last               10685
_journal_paper_doi               10.1039/d4dt00985a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C10 H12 O4 Ru S6'
_chemical_formula_sum            'C10 H12 O4 Ru S6'
_chemical_formula_weight         489.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_symmetry_Int_Tables_number      73
_audit_creation_date             2023-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3525(7)
_cell_length_b                   11.1613(8)
_cell_length_c                   30.316(2)
_cell_measurement_reflns_used    410
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      3.65
_cell_volume                     3502.9(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9964
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            51062
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9964
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         3.65
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.618
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       block
_exptl_crystal_F_000             1948.895
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.7086
_refine_diff_density_min         -0.6390
_refine_diff_density_rms         0.1166
_refine_ls_d_res_high            0.7767
_refine_ls_d_res_low             5.5807
_refine_ls_goodness_of_fit_ref   1.0804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0804
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+31.7685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                1665
_reflns_number_total             1962
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00985a2.cif
_cod_data_source_block           SB_AC_X4_0m
_cod_depositor_comments
'Adding full bibliography for 7716201--7716206.cif.'
_cod_database_code               7716206
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z+1/2
3 -x+1/2,y,-z
4 -x,-y+1/2,z
5 -x,-y,-z
6 -x,y,z-1/2
7 x-1/2,-y,z
8 x,y-1/2,-z
9 x+1/2,y+1/2,z+1/2
10 x+1/2,-y+1/2,-z+1
11 -x+1,y+1/2,-z+1/2
12 -x+1/2,-y+1,z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 -x+1/2,y+1/2,z
15 x,-y+1/2,z+1/2
16 x+1/2,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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.5 0.25 0.373663(14) 0.03427(13) Uani 1.000000 2 S T P
S2 S 0.64268(12) 0.32181(11) 0.43224(4) 0.0501(3) Uani 1.000000 1 . . .
S1 S 0.45799(12) 0.45816(10) 0.38452(4) 0.0489(3) Uani 1.000000 1 . . .
S3 S 0.34958(12) 0.23638(12) 0.32018(4) 0.0500(3) Uani 1.000000 1 . . .
O2 O 0.3630(4) 0.3264(4) 0.28479(12) 0.0749(12) Uani 1.000000 1 . . .
O1 O 0.5916(4) 0.5510(3) 0.45060(13) 0.0698(10) Uani 1.000000 1 . . .
C1 C 0.5676(4) 0.4545(4) 0.42545(14) 0.0436(10) Uani 1.000000 1 . . .
C2 C 0.3368(7) 0.0948(5) 0.29444(19) 0.0790(19) Uani 1.000000 1 . . .
H2a H 0.270(3) 0.0972(13) 0.2726(11) 0.119(3) Uiso 1.000000 1 GR . .
H2b H 0.4174(15) 0.0751(19) 0.2806(13) 0.119(3) Uiso 1.000000 1 GR . .
H2c H 0.316(4) 0.0352(8) 0.3162(3) 0.119(3) Uiso 1.000000 1 GR . .
C3 C 0.1877(5) 0.2529(6) 0.3398(2) 0.0787(18) Uani 1.000000 1 . . .
H3a H 0.1805(13) 0.326(2) 0.3561(14) 0.118(3) Uiso 1.000000 1 GR . .
H3b H 0.1294(7) 0.255(4) 0.3152(2) 0.118(3) Uiso 1.000000 1 GR . .
H3c H 0.1664(17) 0.187(2) 0.3586(13) 0.118(3) Uiso 1.000000 1 GR . .
C201 C 0.6744(11) 0.5487(11) 0.4809(4) 0.167(5) Uiso 1.000000 1 . . .
C202 C 0.5281(12) 0.6597(11) 0.4514(4) 0.166(4) Uiso 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru -1.23864 0.84050 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
S2 Ru1 S2 86.84(6) . 4_655 ?
S1 Ru1 S2 71.99(4) . . ?
S1 Ru1 S2 71.99(4) 4_655 4_655 ?
S1 Ru1 S2 96.25(4) . 4_655 ?
S1 Ru1 S2 96.25(4) 4_655 . ?
S1 Ru1 S1 164.15(6) 4_655 . ?
S3 Ru1 S2 164.22(4) 4_655 4_655 ?
S3 Ru1 S2 94.76(4) 4_655 . ?
S3 Ru1 S2 164.22(4) . . ?
S3 Ru1 S2 94.76(4) . 4_655 ?
S3 Ru1 S1 92.23(4) . . ?
S3 Ru1 S1 92.23(4) 4_655 4_655 ?
S3 Ru1 S1 99.18(5) 4_655 . ?
S3 Ru1 S1 99.18(5) . 4_655 ?
S3 Ru1 S3 87.97(6) 4_655 . ?
C1 S2 Ru1 85.47(15) . 4_655 ?
C1 S1 Ru1 87.44(16) . . ?
O2 S3 Ru1 114.33(15) . . ?
C2 S3 Ru1 115.4(2) . . ?
C2 S3 O2 107.1(3) . . ?
C3 S3 Ru1 113.7(2) . . ?
C3 S3 O2 105.0(3) . . ?
C3 S3 C2 99.7(3) . . ?
C201 O1 C1 121.7(7) . . ?
C202 O1 C1 128.8(6) . . ?
C202 O1 C201 109.3(8) . . ?
S1 C1 S2 115.0(2) . . ?
O1 C1 S2 123.4(3) . . ?
O1 C1 S1 121.6(4) . . ?
H2a C2 S3 109.5 . . ?
H2b C2 S3 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 S3 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 S3 109.5 . . ?
H3b C3 S3 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 S3 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
C201 C201 O1 169.5(12) 3_656 . ?
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 S2 2.4449(12) . ?
Ru1 S2 2.4449(12) 4_655 ?
Ru1 S1 2.3865(12) . ?
Ru1 S1 2.3865(12) 4_655 ?
Ru1 S3 2.2531(11) 4_655 ?
Ru1 S3 2.2531(11) . ?
S2 C1 1.685(5) . ?
S1 C1 1.682(4) . ?
S3 O2 1.477(3) . ?
S3 C2 1.767(6) . ?
S3 C3 1.787(6) . ?
O1 C1 1.342(5) . ?
O1 C201 1.256(11) . ?
O1 C202 1.380(12) . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C201 C201 1.95(2) 3_656 ?
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
Ru1 S2 C1 S1 -3.28(12) 4_655 . . . ?
Ru1 S2 C1 S1 -3.28(12) . . . . ?
Ru1 S2 C1 O1 176.4(2) 4_655 . . . ?
Ru1 S2 C1 O1 176.4(2) . . . . ?
Ru1 S1 C1 S2 3.35(12) . . . . ?
Ru1 S1 C1 S2 3.35(12) 4_655 . . . ?
Ru1 S1 C1 O1 -176.3(2) 4_655 . . . ?
Ru1 S1 C1 O1 -176.3(2) . . . . ?
S2 C1 O1 C201 1.1(7) . . . . ?
S2 C1 O1 C202 -172.6(7) . . . . ?
S1 C1 O1 C201 -179.3(7) . . . . ?
S1 C1 O1 C202 7.1(8) . . . . ?
