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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/7/71/62/7716202.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_7716202
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_sum            'C12 H26 O4 Ru S6'
_chemical_formula_weight         527.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.318(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9281(11)
_cell_length_b                   16.4456(13)
_cell_length_c                   9.3353(8)
_cell_measurement_reflns_used    345
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.147
_cell_measurement_theta_min      1.919
_cell_volume                     2132.2(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34169
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.147
_diffrn_reflns_theta_min         1.919
_exptl_absorpt_coefficient_mu    1.335
_exptl_crystal_colour            Yellowish-brown
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       Block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2267
_reflns_number_total             2303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00985a2.cif
_cod_data_source_block           KP_SB_PB4_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716201--7716206.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716202
_shelx_shelxl_version_number     2016/6
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.500000 0.25295(2) 0.250000 0.02569(15) Uani 1 2 d S T P . .
S1 S 0.66610(3) 0.27460(3) 0.32973(5) 0.03271(17) Uani 1 1 d . . . . .
S2 S 0.50599(4) 0.36011(3) 0.42861(6) 0.03472(18) Uani 1 1 d . . . . .
S3 S 0.53365(4) 0.15578(3) 0.09044(5) 0.03566(18) Uani 1 1 d . . . . .
O1 O 0.69103(10) 0.39491(9) 0.51038(15) 0.0354(3) Uani 1 1 d . . . . .
O2 O 0.59148(18) 0.08638(12) 0.1478(2) 0.0676(6) Uani 1 1 d . . . . .
C1 C 0.62753(14) 0.35001(11) 0.43499(19) 0.0288(4) Uani 1 1 d . . . . .
C2 C 0.65758(17) 0.45479(13) 0.6129(2) 0.0385(5) Uani 1 1 d . . . . .
H2 H 0.597766 0.480114 0.572889 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6398(2) 0.4113(2) 0.7498(3) 0.0682(9) Uani 1 1 d . . . . .
H3A H 0.596150 0.367008 0.729118 0.102 Uiso 1 1 calc R U . . .
H3B H 0.612387 0.448492 0.814674 0.102 Uiso 1 1 calc R U . . .
H3C H 0.699665 0.390734 0.793057 0.102 Uiso 1 1 calc R U . . .
C4 C 0.7355(2) 0.51776(16) 0.6315(3) 0.0530(6) Uani 1 1 d . . . . .
H4A H 0.792805 0.493465 0.676367 0.080 Uiso 1 1 calc R U . . .
H4B H 0.714830 0.561124 0.690766 0.080 Uiso 1 1 calc R U . . .
H4C H 0.748748 0.538983 0.539229 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5983(3) 0.1947(2) -0.0528(3) 0.0714(10) Uani 1 1 d . . . . .
H6A H 0.656554 0.220159 -0.013975 0.107 Uiso 1 1 calc R U . . .
H6B H 0.559203 0.233938 -0.106361 0.107 Uiso 1 1 calc R U . . .
H6C H 0.613755 0.150909 -0.115028 0.107 Uiso 1 1 calc R U . . .
C5 C 0.4316(2) 0.11473(18) -0.0120(3) 0.0648(8) Uani 1 1 d . . . . .
H5A H 0.452836 0.077439 -0.082180 0.097 Uiso 1 1 calc R U . . .
H5B H 0.395770 0.158042 -0.059782 0.097 Uiso 1 1 calc R U . . .
H5C H 0.391305 0.086632 0.050759 0.097 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'
O O 0.0106 0.0060 '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'
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
S3 Ru1 S3 89.88(3) . 2_655 ?
S3 Ru1 S1 93.81(2) . . ?
S3 Ru1 S1 98.25(2) 2_655 . ?
S3 Ru1 S1 98.25(2) . 2_655 ?
S3 Ru1 S1 93.81(2) 2_655 2_655 ?
S1 Ru1 S1 162.95(3) . 2_655 ?
S3 Ru1 S2 166.08(2) . . ?
S3 Ru1 S2 93.38(2) 2_655 . ?
S1 Ru1 S2 72.338(18) . . ?
S1 Ru1 S2 95.039(19) 2_655 . ?
S3 Ru1 S2 93.38(2) . 2_655 ?
S3 Ru1 S2 166.08(2) 2_655 2_655 ?
S1 Ru1 S2 95.039(19) . 2_655 ?
S1 Ru1 S2 72.339(17) 2_655 2_655 ?
S2 Ru1 S2 86.69(3) . 2_655 ?
C1 S1 Ru1 87.03(7) . . ?
C1 S2 Ru1 86.31(7) . . ?
O2 S3 C5 107.05(14) . . ?
O2 S3 C6 104.91(15) . . ?
C5 S3 C6 99.21(17) . . ?
O2 S3 Ru1 116.30(8) . . ?
C5 S3 Ru1 115.13(10) . . ?
C6 S3 Ru1 112.44(10) . . ?
C1 O1 C2 119.36(16) . . ?
O1 C1 S1 119.44(15) . . ?
O1 C1 S2 126.34(14) . . ?
S1 C1 S2 114.21(11) . . ?
O1 C2 C3 108.4(2) . . ?
O1 C2 C4 105.96(18) . . ?
C3 C2 C4 113.2(2) . . ?
O1 C2 H2 109.7 . . ?
C3 C2 H2 109.7 . . ?
C4 C2 H2 109.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 S3 2.2577(5) . ?
Ru1 S3 2.2577(5) 2_655 ?
Ru1 S1 2.4028(5) . ?
Ru1 S1 2.4028(5) 2_655 ?
Ru1 S2 2.4232(5) . ?
Ru1 S2 2.4232(5) 2_655 ?
S1 C1 1.6945(19) . ?
S2 C1 1.698(2) . ?
S3 O2 1.4743(18) . ?
S3 C5 1.785(3) . ?
S3 C6 1.786(3) . ?
O1 C1 1.315(2) . ?
O1 C2 1.473(2) . ?
C2 C3 1.500(4) . ?
C2 C4 1.501(3) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
