#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:00:22 +0200 (Wed 06 de Oct de 2021) $
#$Revision: 269740 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/08/7060893.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_7060893
loop_
_publ_author_name
'Trivedi, Manoj'
'Dubey, Santosh Kumar'
'Kaur, Gurmeet'
'Rath, Nigam P.'
_publ_section_title
;
 Ru(ii)- and Ru(iv)-dmso complexes catalyze efficient and selective
 aqueous-phase nitrile hydration reactions under mild conditions
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17339
_journal_page_last               17346
_journal_paper_doi               10.1039/D1NJ03041H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C6 H21 Cl3 F6.13 N O3 P Ru S3'
_chemical_formula_sum            'C6 H21 Cl3 F6.13 N O3 P Ru S3'
_chemical_formula_weight         606.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-11-14 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8582(4)
_cell_length_b                   17.8425(7)
_cell_length_c                   22.8923(11)
_cell_measurement_reflns_used    8387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1551
_cell_measurement_theta_min      2.9599
_cell_volume                     4026.6(3)
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_collection       'X-calibur S oxford'
_computing_data_reduction        'X-calibur S SAINT'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55392
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.309
_diffrn_reflns_theta_min         2.956
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2409
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     345
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0695
_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)+(0.0498P)²+9.2305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3864
_reflns_number_total             5231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03041h2.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
'Adding full bibliography for 7060893--7060895.cif.'
_cod_database_code               7060893
_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           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.79055(4) 0.67429(2) 0.57436(2) 0.01990(14) Uani 1 1 d . . . . .
Cl1 Cl 0.98390(17) 0.64189(9) 0.51348(7) 0.0360(4) Uani 1 1 d . . . . .
Cl2 Cl 0.86311(17) 0.80434(8) 0.56665(7) 0.0330(4) Uani 1 1 d . . . . .
S1 S 0.60489(15) 0.70317(8) 0.62750(7) 0.0260(3) Uani 1 1 d . . . . .
S2 S 0.73111(17) 0.55168(9) 0.57179(7) 0.0303(4) Uani 1 1 d . . . . .
S3 S 0.91270(16) 0.66209(9) 0.65927(7) 0.0289(4) Uani 1 1 d . . . . .
O1 O 0.5954(5) 0.6701(2) 0.68630(19) 0.0349(11) Uani 1 1 d . . . . .
O2 O 0.6120(5) 0.5279(3) 0.6062(2) 0.0497(14) Uani 1 1 d . . . . .
O3 O 0.8924(5) 0.5945(3) 0.6955(2) 0.0444(12) Uani 1 1 d . . . . .
N1 N 0.6920(6) 0.6975(3) 0.4923(2) 0.0322(12) Uani 1 1 d . . . . .
H1A H 0.7499 0.6894 0.4632 0.08(3) Uiso 1 1 calc R . . . .
H1B H 0.6651 0.7451 0.4916 0.13(5) Uiso 1 1 calc R . . . .
H1C H 0.6204 0.6676 0.4883 0.06(3) Uiso 1 1 calc R . . . .
C1 C 0.5788(8) 0.8011(4) 0.6372(3) 0.0424(19) Uani 1 1 d . . . . .
H1D H 0.5839 0.8258 0.6000 0.04(2) Uiso 1 1 calc R . . . .
H1E H 0.6474 0.8208 0.6626 0.08(3) Uiso 1 1 calc R . . . .
H1F H 0.4910 0.8094 0.6541 0.09(3) Uiso 1 1 calc R . . . .
C2 C 0.4497(7) 0.6812(5) 0.5919(4) 0.050(2) Uani 1 1 d . . . . .
H2A H 0.4505 0.7016 0.5531 0.07(3) Uiso 1 1 calc R . . . .
H2B H 0.3755 0.7024 0.6135 0.10(4) Uiso 1 1 calc R . . . .
H2C H 0.4392 0.6278 0.5899 0.05(2) Uiso 1 1 calc R . . . .
C3 C 0.6996(9) 0.5202(5) 0.4991(3) 0.055(2) Uani 1 1 d . . . . .
H3A H 0.7742 0.5342 0.4744 0.05(2) Uiso 1 1 calc R . . . .
H3B H 0.6178 0.5429 0.4847 0.03(2) Uiso 1 1 calc R . . . .
H3C H 0.6897 0.4667 0.4990 0.09(3) Uiso 1 1 calc R . . . .
C4 C 0.8631(9) 0.4878(4) 0.5892(3) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.9434 0.5009 0.5678 0.07(3) Uiso 1 1 calc R . . . .
H4B H 0.8356 0.4379 0.5789 0.07(3) Uiso 1 1 calc R . . . .
H4C H 0.8817 0.4901 0.6304 0.035(19) Uiso 1 1 calc R . . . .
C5 C 0.8941(8) 0.7404(4) 0.7072(3) 0.0436(18) Uani 1 1 d . . . . .
H5A H 0.9065 0.7860 0.6856 0.06(2) Uiso 1 1 calc R . . . .
H5B H 0.9609 0.7375 0.7377 0.04(2) Uiso 1 1 calc R . . . .
H5C H 0.8050 0.7398 0.7241 0.06(3) Uiso 1 1 calc R . . . .
C6 C 1.0904(7) 0.6688(6) 0.6459(4) 0.058(2) Uani 1 1 d . . . . .
H6A H 1.1085 0.7121 0.6223 0.05(2) Uiso 1 1 calc R . . . .
H6B H 1.1207 0.6247 0.6258 0.06(3) Uiso 1 1 calc R . . . .
H6C H 1.1377 0.6731 0.6824 0.04(2) Uiso 1 1 calc R . . . .
Cl3 Cl 0.43757(18) 0.47280(9) 0.27898(7) 0.0366(4) Uani 1 1 d . . . . .
P1 P 0.73113(19) 0.58750(11) 0.31746(9) 0.0422(5) Uani 1 1 d D . . . .
F1 F 0.7628(10) 0.6071(6) 0.3833(3) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F2 F 0.8891(7) 0.5788(6) 0.3047(5) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F3 F 0.7376(10) 0.6740(4) 0.3005(5) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F4 F 0.7221(10) 0.5009(4) 0.3318(5) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F5 F 0.7052(12) 0.5697(7) 0.2497(3) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F6 F 0.5722(6) 0.5949(6) 0.3282(5) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F1' F 0.7393(16) 0.6752(4) 0.3326(7) 0.0761(15) Uani 0.294(6) 1 d D . P B 2
F2' F 0.8668(11) 0.5978(9) 0.2801(6) 0.0761(15) Uani 0.294(6) 1 d D . P B 2
F3' F 0.8251(14) 0.5703(9) 0.3729(5) 0.0761(15) Uani 0.294(6) 1 d D . P B 2
F5' F 0.7250(16) 0.5009(4) 0.3014(7) 0.0761(15) Uani 0.294(6) 1 d D . P A 2
F4' F 0.6002(12) 0.5794(9) 0.3576(6) 0.0761(15) Uani 0.294(6) 1 d D . P A 2
F6' F 0.6382(14) 0.6064(8) 0.2629(5) 0.0761(15) Uani 0.294(6) 1 d D . P A 2
F1A F 0.696(3) 0.5284(13) 0.2674(9) 0.0761(15) Uani 0.219(6) 1 d D . P C 3
F2A F 0.8740(15) 0.5497(14) 0.3318(12) 0.0761(15) Uani 0.219(6) 1 d D . P C 3
F3A F 0.8267(19) 0.6136(14) 0.2653(7) 0.0761(15) Uani 0.219(6) 1 d D . P A 3
F4A F 0.5780(12) 0.6055(15) 0.3000(13) 0.0761(15) Uani 0.219(6) 1 d D . P A 3
F5A F 0.764(3) 0.6482(13) 0.3664(10) 0.0761(15) Uani 0.219(6) 1 d D . P A 3
F6A F 0.659(3) 0.5523(14) 0.3732(8) 0.0761(15) Uani 0.219(6) 1 d D . P A 3
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N1 Ru1 S1 93.47(16) . . ?
N1 Ru1 S2 92.65(16) . . ?
S1 Ru1 S2 91.42(6) . . ?
N1 Ru1 S3 172.85(15) . . ?
S1 Ru1 S3 89.46(6) . . ?
S2 Ru1 S3 93.79(6) . . ?
N1 Ru1 Cl1 84.22(16) . . ?
S1 Ru1 Cl1 177.45(6) . . ?
S2 Ru1 Cl1 87.61(6) . . ?
S3 Ru1 Cl1 92.95(6) . . ?
N1 Ru1 Cl2 83.46(15) . . ?
S1 Ru1 Cl2 93.42(6) . . ?
S2 Ru1 Cl2 173.96(6) . . ?
S3 Ru1 Cl2 89.86(6) . . ?
Cl1 Ru1 Cl2 87.40(6) . . ?
O1 S1 C2 106.0(3) . . ?
O1 S1 C1 105.7(3) . . ?
C2 S1 C1 98.6(4) . . ?
O1 S1 Ru1 116.91(19) . . ?
C2 S1 Ru1 113.6(3) . . ?
C1 S1 Ru1 114.1(3) . . ?
O2 S2 C4 106.2(4) . . ?
O2 S2 C3 105.6(4) . . ?
C4 S2 C3 97.8(4) . . ?
O2 S2 Ru1 118.0(2) . . ?
C4 S2 Ru1 115.1(3) . . ?
C3 S2 Ru1 111.9(3) . . ?
O3 S3 C6 106.5(4) . . ?
O3 S3 C5 106.2(3) . . ?
C6 S3 C5 98.9(4) . . ?
O3 S3 Ru1 118.8(2) . . ?
C6 S3 Ru1 111.3(3) . . ?
C5 S3 Ru1 113.1(2) . . ?
Ru1 N1 H1A 109.5 . . ?
Ru1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Ru1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
S1 C1 H1D 109.5 . . ?
S1 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
S1 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 . . ?
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 . . ?
F1 P1 F4 91.6(5) . . ?
F6' P1 F5' 90.2(6) . . ?
F6' P1 F4' 90.3(6) . . ?
F5' P1 F4' 90.8(6) . . ?
F1 P1 F6 91.7(5) . . ?
F4 P1 F6 89.6(4) . . ?
F1 P1 F2 90.2(5) . . ?
F4 P1 F2 89.9(4) . . ?
F6 P1 F2 178.1(6) . . ?
F3A P1 F5A 102.2(14) . . ?
F3A P1 F6A 169.5(13) . . ?
F5A P1 F6A 78.1(14) . . ?
F1 P1 F3 90.6(5) . . ?
F4 P1 F3 177.7(5) . . ?
F6 P1 F3 89.8(5) . . ?
F2 P1 F3 90.6(5) . . ?
F3A P1 F4A 108.3(13) . . ?
F5A P1 F4A 103.3(14) . . ?
F6A P1 F4A 81.7(14) . . ?
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 N1 2.155(5) . ?
Ru1 S1 2.2573(15) . ?
Ru1 S2 2.2655(16) . ?
Ru1 S3 2.2969(16) . ?
Ru1 Cl1 2.4309(16) . ?
Ru1 Cl2 2.4347(16) . ?
S1 O1 1.473(4) . ?
S1 C2 1.777(7) . ?
S1 C1 1.779(6) . ?
S2 O2 1.476(5) . ?
S2 C4 1.775(7) . ?
S2 C3 1.783(7) . ?
S3 O3 1.477(5) . ?
S3 C6 1.782(8) . ?
S3 C5 1.786(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
P1 F1 1.578(6) . ?
P1 F4 1.583(6) . ?
P1 F6' 1.585(7) . ?
P1 F5' 1.590(7) . ?
P1 F4' 1.591(7) . ?
P1 F6 1.591(6) . ?
P1 F3A 1.591(8) . ?
P1 F2 1.592(6) . ?
P1 F5A 1.592(8) . ?
P1 F6A 1.592(8) . ?
P1 F3 1.593(6) . ?
P1 F4A 1.594(8) . ?
