#------------------------------------------------------------------------------
#$Date: 2021-03-05 02:23:52 +0100 (Fri 05 de Mar de 2021) $
#$Revision: 262511 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/75/7127565.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_7127565
loop_
_publ_author_name
'Cole, Jacqueline M.'
'Gosztola, David J.'
'Velazquez-Garcia, Jose de J'
'Grass Wang, SuYin'
'Chen, Yu-Sheng'
_publ_section_title
;
 Rapid build up of nanooptomechanical transduction in single crystals of a
 ruthenium-based SO₂ linkage photoisomer.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1320
_journal_page_last               1323
_journal_paper_doi               10.1039/d0cc06755e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C24 H44 Cl4 N8 O18 Ru2 S6'
_chemical_formula_weight         1268.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-20 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                77.427(2)
_cell_angle_beta                 87.258(2)
_cell_angle_gamma                82.259(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8469(8)
_cell_length_b                   11.8085(13)
_cell_length_c                   12.8063(13)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.61
_cell_measurement_theta_min      2.41
_cell_volume                     1147.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Si crystal'
_diffrn_radiation_source         'Advanced Photon Source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            110681
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         19.554
_diffrn_reflns_theta_min         1.523
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0426
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5746
_reflns_number_total             9351
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06755e3.cif
_cod_data_source_block           h2oclbslight
_cod_depositor_comments
'Adding full bibliography for 7127564--7127565.cif.'
_cod_database_code               7127565
_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, -z'
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 0.25640(2) 0.74226(2) 0.52427(2) 0.03193(6) Uani 1 1 d . . . . .
S1 S 0.12282(16) 0.77356(9) 0.66159(8) 0.0405(3) Uani 0.741(3) 1 d . . P A 1
O1 O -0.0606(6) 0.8192(4) 0.6602(4) 0.0487(10) Uani 0.741(3) 1 d . . P A 1
O2 O 0.1981(5) 0.7528(3) 0.7639(3) 0.0568(9) Uani 0.741(3) 1 d . . P A 1
S1A S 0.0176(5) 0.7886(4) 0.7239(3) 0.0614(13) Uani 0.259(3) 1 d . . P A 2
O1A O -0.1312(18) 0.8163(17) 0.6511(16) 0.070(5) Uani 0.259(3) 1 d . . P A 2
O2A O 0.1987(16) 0.7394(14) 0.6876(15) 0.106(6) Uani 0.259(3) 1 d . . P A 2
O3 O 0.3822(3) 0.71330(17) 0.38271(17) 0.0395(4) Uani 1 1 d D . . . .
H2W H 0.485(3) 0.742(3) 0.361(3) 0.047 Uiso 1 1 d D U . . .
H1W H 0.322(4) 0.691(3) 0.332(2) 0.047 Uiso 1 1 d D U . . .
N1 N 0.3171(3) 0.55815(19) 0.5790(2) 0.0391(5) Uani 1 1 d . . . . .
H1N1 H 0.420837 0.542367 0.611537 0.040(8) Uiso 1 1 calc R . . . .
H2N1 H 0.321899 0.522683 0.522415 0.044(9) Uiso 1 1 calc R . . . .
H3N1 H 0.234558 0.530726 0.626577 0.041(8) Uiso 1 1 calc R . . . .
N2 N 0.0223(3) 0.7098(2) 0.4683(2) 0.0432(6) Uani 1 1 d . . . . .
H1N2 H -0.053922 0.776332 0.458722 0.079(14) Uiso 1 1 calc R . . . .
H2N2 H -0.021640 0.652361 0.517135 0.059(11) Uiso 1 1 calc R . . . .
H3N2 H 0.041705 0.686820 0.404952 0.052(10) Uiso 1 1 calc R . . . .
N3 N 0.2107(3) 0.92160(18) 0.44855(19) 0.0348(5) Uani 1 1 d . . . . .
H1N3 H 0.115906 0.934153 0.407280 0.041(8) Uiso 1 1 calc R . . . .
H2N3 H 0.303377 0.942025 0.406717 0.056(10) Uiso 1 1 calc R . . . .
H3N3 H 0.193089 0.965656 0.499134 0.054(10) Uiso 1 1 calc R . . . .
N4 N 0.4967(3) 0.7728(2) 0.57432(19) 0.0378(5) Uani 1 1 d . . . . .
H1N4 H 0.481083 0.835977 0.605290 0.049(9) Uiso 1 1 calc R . . . .
H2N4 H 0.569141 0.786757 0.516636 0.051(10) Uiso 1 1 calc R . . . .
H3N4 H 0.542959 0.708832 0.622506 0.074(13) Uiso 1 1 calc R . . . .
Cl1 Cl 0.78586(14) 1.02942(15) -0.17765(8) 0.0918(4) Uani 1 1 d . . . . .
S2 S 0.69169(8) 0.93481(6) 0.31880(5) 0.03491(13) Uani 1 1 d . . . . .
O4 O 0.5392(2) 1.00959(18) 0.34212(17) 0.0417(4) Uani 1 1 d . . . . .
O5 O 0.6715(3) 0.80991(18) 0.34995(17) 0.0446(5) Uani 1 1 d . . . . .
O6 O 0.8463(2) 0.95877(19) 0.36462(16) 0.0422(4) Uani 1 1 d . . . . .
C1 C 0.7226(3) 0.9639(3) 0.1775(2) 0.0366(5) Uani 1 1 d . . . . .
C2 C 0.6419(4) 1.0658(3) 0.1167(3) 0.0532(8) Uani 1 1 d . . . . .
H2A H 0.572700 1.121072 0.149742 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6633(5) 1.0865(4) 0.0063(3) 0.0612(10) Uani 1 1 d . . . . .
H3A H 0.608394 1.156265 -0.037150 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7640(4) 1.0058(4) -0.0396(3) 0.0572(9) Uani 1 1 d . . . . .
C5 C 0.8482(4) 0.9063(3) 0.0209(3) 0.0565(9) Uani 1 1 d . . . . .
H5B H 0.920007 0.852362 -0.012421 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8280(4) 0.8843(3) 0.1321(3) 0.0468(7) Uani 1 1 d . . . . .
H6B H 0.886016 0.815666 0.175585 0.056 Uiso 1 1 calc R U . . .
Cl2 Cl 0.36039(15) 0.37814(9) -0.15916(8) 0.0693(3) Uani 1 1 d . . . . .
S3 S 0.17692(8) 0.51771(6) 0.28164(6) 0.03823(15) Uani 1 1 d . . . . .
O7 O 0.0170(3) 0.4722(2) 0.3185(2) 0.0584(6) Uani 1 1 d . . . . .
O8 O 0.1626(3) 0.64497(18) 0.26056(19) 0.0486(5) Uani 1 1 d . . . . .
O9 O 0.3171(3) 0.46308(17) 0.35296(17) 0.0440(5) Uani 1 1 d . . . . .
C11 C 0.2288(4) 0.4792(2) 0.1574(2) 0.0410(6) Uani 1 1 d . . . . .
C12 C 0.2261(8) 0.5664(4) 0.0637(4) 0.0619(14) Uani 0.775(5) 1 d . . P B 1
H12 H 0.198865 0.646403 0.066999 0.074 Uiso 0.775(5) 1 calc R U P B 1
C12' C 0.139(2) 0.5196(15) 0.0631(14) 0.056(4) Uiso 0.225(5) 1 d . . P B 2
H12' H 0.051118 0.569352 0.058149 0.068 Uiso 0.225(5) 1 calc R U P B 2
C13 C 0.2626(9) 0.5358(4) -0.0321(4) 0.0748(18) Uani 0.775(5) 1 d . . P B 1
H13 H 0.252985 0.596197 -0.081357 0.090 Uiso 0.775(5) 1 calc R U P B 1
C13' C 0.173(2) 0.4908(15) -0.0289(15) 0.056(4) Uiso 0.225(5) 1 d . . P B 2
H13' H 0.124168 0.511393 -0.088120 0.067 Uiso 0.225(5) 1 calc R U P B 2
C14 C 0.3075(5) 0.4172(3) -0.0367(3) 0.0556(8) Uani 1 1 d . . . B 2
C15 C 0.3038(5) 0.3325(3) 0.0555(3) 0.0462(10) Uani 0.775(5) 1 d . . P B 1
H15 H 0.323506 0.259317 0.065101 0.055 Uiso 0.775(5) 1 calc R U P B 1
C15' C 0.4288(19) 0.3677(12) 0.0462(12) 0.048(3) Uiso 0.225(5) 1 d . . P B 2
H15' H 0.522184 0.322987 0.051148 0.058 Uiso 0.225(5) 1 calc R U P B 2
C16 C 0.2633(5) 0.3638(3) 0.1523(3) 0.0443(9) Uani 0.775(5) 1 d . . P B 1
H16 H 0.254744 0.321843 0.213933 0.053 Uiso 0.775(5) 1 calc R U P B 1
C16' C 0.3868(19) 0.3994(13) 0.1456(13) 0.050(3) Uiso 0.225(5) 1 d . . P B 2
H16' H 0.463283 0.366898 0.189935 0.060 Uiso 0.225(5) 1 calc R U P B 2
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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0444 0.0408 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1495 0.1591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.1866 2.2043 '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
S1 Ru1 O3 177.79(7) . . ?
O3 Ru1 O2A 162.3(3) . . ?
S1 Ru1 N2 87.87(8) . . ?
O3 Ru1 N2 90.24(10) . . ?
O2A Ru1 N2 102.4(4) . . ?
S1 Ru1 N3 91.46(7) . . ?
O3 Ru1 N3 87.42(8) . . ?
O2A Ru1 N3 104.3(4) . . ?
N2 Ru1 N3 91.46(9) . . ?
S1 Ru1 N4 94.64(8) . . ?
O3 Ru1 N4 87.25(9) . . ?
O2A Ru1 N4 80.0(4) . . ?
N2 Ru1 N4 177.48(10) . . ?
N3 Ru1 N4 88.63(9) . . ?
S1 Ru1 N1 96.60(7) . . ?
O3 Ru1 N1 84.48(9) . . ?
O2A Ru1 N1 83.7(4) . . ?
N2 Ru1 N1 87.82(9) . . ?
N3 Ru1 N1 171.87(10) . . ?
N4 Ru1 N1 91.73(9) . . ?
O2 S1 O1 114.1(3) . . ?
O2 S1 Ru1 123.99(16) . . ?
O1 S1 Ru1 121.9(2) . . ?
O1A S1A O2A 121.8(11) . . ?
S1A O2A Ru1 120.8(8) . . ?
Ru1 O3 H2W 121(2) . . ?
Ru1 O3 H1W 120(2) . . ?
H2W O3 H1W 117(3) . . ?
Ru1 N1 H1N1 109.5 . . ?
Ru1 N1 H2N1 109.5 . . ?
H1N1 N1 H2N1 109.5 . . ?
Ru1 N1 H3N1 109.5 . . ?
H1N1 N1 H3N1 109.5 . . ?
H2N1 N1 H3N1 109.5 . . ?
Ru1 N2 H1N2 109.5 . . ?
Ru1 N2 H2N2 109.5 . . ?
H1N2 N2 H2N2 109.5 . . ?
Ru1 N2 H3N2 109.5 . . ?
H1N2 N2 H3N2 109.5 . . ?
H2N2 N2 H3N2 109.5 . . ?
Ru1 N3 H1N3 109.5 . . ?
Ru1 N3 H2N3 109.5 . . ?
H1N3 N3 H2N3 109.5 . . ?
Ru1 N3 H3N3 109.5 . . ?
H1N3 N3 H3N3 109.5 . . ?
H2N3 N3 H3N3 109.5 . . ?
Ru1 N4 H1N4 109.5 . . ?
Ru1 N4 H2N4 109.5 . . ?
H1N4 N4 H2N4 109.5 . . ?
Ru1 N4 H3N4 109.5 . . ?
H1N4 N4 H3N4 109.5 . . ?
H2N4 N4 H3N4 109.5 . . ?
O4 S2 O6 112.63(13) . . ?
O4 S2 O5 112.62(12) . . ?
O6 S2 O5 110.98(12) . . ?
O4 S2 C1 107.45(13) . . ?
O6 S2 C1 107.29(12) . . ?
O5 S2 C1 105.39(13) . . ?
C6 C1 C2 121.8(3) . . ?
C6 C1 S2 119.0(2) . . ?
C2 C1 S2 119.2(2) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 Cl1 118.7(3) . . ?
C3 C4 Cl1 119.7(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5B 120.3 . . ?
C6 C5 H5B 120.3 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 H6B 120.6 . . ?
C5 C6 H6B 120.6 . . ?
O7 S3 O9 111.64(14) . . ?
O7 S3 O8 113.46(14) . . ?
O9 S3 O8 111.89(13) . . ?
O7 S3 C11 106.48(15) . . ?
O9 S3 C11 107.00(13) . . ?
O8 S3 C11 105.83(14) . . ?
C16 C11 C12 120.2(4) . . ?
C12' C11 C16' 113.2(10) . . ?
C16 C11 S3 119.8(2) . . ?
C12' C11 S3 127.1(7) . . ?
C12 C11 S3 119.9(3) . . ?
C16' C11 S3 119.7(7) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C13' C12' C11 128.1(15) . . ?
C13' C12' H12' 109.5 . . ?
C11 C12' H12' 122.4 . . ?
C12 C13 H13 109.5 . . ?
C14 C13' C12' 118.0(16) . . ?
C14 C13' H13' 109.5 . . ?
C12' C13' H13' 132.6 . . ?
C13' C14 C15' 125.5(11) . . ?
C13' C14 Cl2 119.5(9) . . ?
C15' C14 Cl2 114.9(7) . . ?
C16 C15 H15 109.5 . . ?
C16' C15' C14 115.1(12) . . ?
C16' C15' H15' 109.5 . . ?
C14 C15' H15' 135.4 . . ?
C11 C16 C15 120.3(3) . . ?
C11 C16 H16 109.5 . . ?
C15 C16 H16 130.2 . . ?
C15' C16' C11 120.0(13) . . ?
C15' C16' H16' 109.5 . . ?
C11 C16' H16' 130.5 . . ?
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 S1 2.0809(11) . ?
Ru1 O3 2.094(2) . ?
Ru1 O2A 2.113(19) . ?
Ru1 N2 2.114(2) . ?
Ru1 N3 2.119(2) . ?
Ru1 N4 2.120(2) . ?
Ru1 N1 2.129(2) . ?
S1 O2 1.422(4) . ?
S1 O1 1.467(5) . ?
S1A O1A 1.486(13) . ?
S1A O2A 1.551(14) . ?
O3 H2W 0.93(2) . ?
O3 H1W 0.92(2) . ?
N1 H1N1 0.9100 . ?
N1 H2N1 0.9100 . ?
N1 H3N1 0.9100 . ?
N2 H1N2 0.9100 . ?
N2 H2N2 0.9100 . ?
N2 H3N2 0.9100 . ?
N3 H1N3 0.9100 . ?
N3 H2N3 0.9100 . ?
N3 H3N3 0.9100 . ?
N4 H1N4 0.9100 . ?
N4 H2N4 0.9100 . ?
N4 H3N4 0.9100 . ?
Cl1 C4 1.733(3) . ?
S2 O4 1.448(2) . ?
S2 O6 1.459(2) . ?
S2 O5 1.470(2) . ?
S2 C1 1.778(3) . ?
C1 C6 1.374(4) . ?
C1 C2 1.374(4) . ?
C2 C3 1.387(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.369(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.365(5) . ?
C5 C6 1.397(5) . ?
C5 H5B 0.9500 . ?
C6 H6B 0.9500 . ?
Cl2 C14 1.745(4) . ?
S3 O7 1.449(2) . ?
S3 O9 1.452(2) . ?
S3 O8 1.458(2) . ?
S3 C11 1.763(3) . ?
C11 C16 1.368(5) . ?
C11 C12' 1.385(18) . ?
C11 C12 1.400(5) . ?
C11 C16' 1.476(15) . ?
C12 C13 1.360(7) . ?
C12 H12 0.9500 . ?
C12' C13' 1.30(2) . ?
C12' H12' 0.8400 . ?
C13 H13 0.8400 . ?
C13' C14 1.287(16) . ?
C13' H13' 0.8400 . ?
C14 C15' 1.432(15) . ?
C15 C16 1.381(6) . ?
C15 H15 0.8400 . ?
C15' C16' 1.41(2) . ?
C15' H15' 0.8400 . ?
C16 H16 0.8400 . ?
C16' H16' 0.8400 . ?
