#------------------------------------------------------------------------------
#$Date: 2021-10-04 04:26:12 +0300 (Mon, 04 Oct 2021) $
#$Revision: 269530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564811.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_1564811
loop_
_publ_author_name
'Cole, Jacqueline M.'
'Gosztola, David J.'
'de J. Velazquez-Garcia, Jose'
'Wang, SuYin Grass'
'Chen, Yu-Sheng'
_publ_section_title
;
 Single-Crystal Optical Actuation Generated by 100% SO2 Linkage
 Photoisomerization in a Ruthenium-Based Coordination Complex
;
_journal_issue                   36
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              20059
_journal_page_last               20066
_journal_paper_doi               10.1021/acs.jpcc.1c05903
_journal_volume                  125
_journal_year                    2021
_chemical_formula_sum            'C19 H12 I N5 O8 Ru S3'
_chemical_formula_weight         762.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.446(3)
_cell_angle_beta                 97.962(3)
_cell_angle_gamma                90.617(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3091(10)
_cell_length_b                   12.5928(16)
_cell_length_c                   13.8952(18)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.49
_cell_measurement_theta_min      2.24
_cell_volume                     1419.5(3)
_computing_cell_refinement       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        APEX3
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1995)'
_computing_publication_material
;
Olex2 (Dolomanov et al, 2009. J. Appl. Cryst., 42, 339-341).
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.780
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'Huber 3-circle with CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Si crystal'
_diffrn_radiation_source
'Advanced Photon Source, Argonne National Laboratory, IL, USA'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_sigmaI/netI    0.1826
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62725
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         22.21
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.4553
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.227
_refine_diff_density_min         -2.366
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         14197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2732
_refine_ls_R_factor_gt           0.1111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1208P)²+6.0198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2666
_refine_ls_wR_factor_ref         0.3471
_reflns_number_gt                5124
_reflns_number_total             14197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp1c05903_si_006.cif
_cod_data_source_block           3idark2test
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1564811
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 2.73502(6) -1.28104(4) 0.97031(7) 0.0651(3) Uani 1 1 d . . .
I1 I 2.8637(3) -1.13969(17) 1.4242(2) 0.0771(9) Uani 0.411(5) 1 d P A 1
I1A I 2.8585(3) -1.0900(3) 1.37988(17) 0.0731(12) Uani 0.373(5) 1 d P A 2
I1B I 2.8102(4) -0.8668(2) 1.2621(4) 0.0702(17) Uani 0.169(3) 1 d P A 3
S1 S 2.7040(3) -1.4121(2) 0.8535(3) 0.0812(9) Uani 1 1 d . . .
O1 O 2.6714(11) -1.3976(10) 0.7561(10) 0.138(4) Uani 1 1 d . . .
O2 O 2.7158(8) -1.5214(5) 0.8696(8) 0.108(3) Uani 1 1 d . . .
N1 N 2.9334(8) -1.3578(5) 1.0411(7) 0.068(2) Uani 1 1 d . . .
N2 N 2.9141(7) -1.2007(6) 0.9112(9) 0.097(4) Uani 1 1 d . . .
N3 N 2.5445(7) -1.1915(6) 0.9091(9) 0.093(3) Uani 1 1 d . . .
N4 N 2.5578(8) -1.3460(5) 1.0415(7) 0.071(2) Uani 1 1 d . . .
N5 N 2.7713(7) -1.1465(5) 1.0904(11) 0.101(4) Uani 1 1 d . . .
C1 C 2.7919(13) -1.1692(9) 1.1762(17) 0.128(7) Uani 1 1 d . A .
H1A H 2.7918 -1.2422 1.1858 0.154 Uiso 1 1 calc R . .
C2 C 2.8166(13) -1.0795(12) 1.2631(17) 0.153(9) Uani 1 1 d . . .
C3 C 2.814(3) -0.986(2) 1.245(3) 0.22(2) Uani 1 1 d . A .
C4 C 2.7955(16) -0.9601(9) 1.161(3) 0.22(2) Uani 1 1 d . . .
C5 C 2.7701(9) -1.0466(7) 1.0713(16) 0.143(8) Uani 1 1 d . A .
H5B H 2.7544 -1.0310 1.0061 0.171 Uiso 1 1 calc R . .
S2 S 2.7929(2) -0.5790(2) 1.1895(2) 0.0655(7) Uani 1 1 d . . .
O3 O 2.7649(10) -0.6903(8) 1.2009(8) 0.119(4) Uani 1 1 d . . .
O4 O 2.9370(8) -0.5686(6) 1.1452(7) 0.099(3) Uani 1 1 d . . .
O5 O 2.6500(9) -0.5413(6) 1.1359(6) 0.085(2) Uani 1 1 d . . .
C10 C 2.8278(10) -0.4986(10) 1.3079(7) 0.077(3) Uani 1 1 d . . .
C11 C 2.9743(12) -0.4369(13) 1.3431(11) 0.102(4) Uani 1 1 d . . .
H11A H 3.0572 -0.4375 1.3023 0.122 Uiso 1 1 calc R . .
C12 C 2.9961(13) -0.3777(15) 1.4341(11) 0.116(5) Uani 1 1 d . . .
H12A H 3.0961 -0.3382 1.4559 0.139 Uiso 1 1 calc R . .
C13 C 2.8820(13) -0.3714(16) 1.4967(11) 0.125(6) Uani 1 1 d . . .
C14 C 2.7374(13) -0.4323(15) 1.4652(10) 0.118(6) Uani 1 1 d . . .
H14A H 2.6577 -0.4314 1.5081 0.141 Uiso 1 1 calc R . .
C15 C 2.7086(10) -0.4944(12) 1.3713(9) 0.093(4) Uani 1 1 d . . .
H15A H 2.6085 -0.5339 1.3500 0.111 Uiso 1 1 calc R . .
C16 C 2.9070(18) -0.3021(19) 1.6014(10) 0.155(9) Uani 1 1 d . . .
H16A H 3.0091 -0.2595 1.6110 0.233 Uiso 1 1 calc R . .
H16B H 2.9114 -0.3494 1.6510 0.233 Uiso 1 1 calc R . .
H16C H 2.8162 -0.2537 1.6081 0.233 Uiso 1 1 calc R . .
S3 S 2.7211(2) -0.90608(15) 1.8538(3) 0.1089(14) Uani 1 1 d . . .
O6 O 2.5845(8) -0.8744(6) 1.9040(9) 0.114(3) Uani 1 1 d . . .
O7 O 2.8728(7) -0.8552(6) 1.8994(9) 0.122(4) Uani 1 1 d . . .
O8 O 2.7291(10) -1.0226(5) 1.8252(12) 0.157(6) Uani 1 1 d . . .
C20 C 2.6817(9) -0.8633(6) 1.7363(11) 0.095(4) Uani 1 1 d . . .
C21 C 2.6769(19) -0.9427(18) 1.648(3) 0.190(18) Uani 1 1 d . . .
C22 C 2.636(3) -0.911(3) 1.562(4) 0.24(3) Uani 1 1 d . . .
C23 C 2.6170(15) -0.806(2) 1.5550(14) 0.137(8) Uani 1 1 d . . .
C24 C 2.6246(14) -0.7224(13) 1.6367(14) 0.112(5) Uani 1 1 d . . .
C25 C 2.6626(11) -0.7581(8) 1.7316(12) 0.089(4) Uani 1 1 d . . .
C26 C 2.576(2) -0.770(2) 1.452(2) 0.212(13) Uani 1 1 d . . .
H26A H 2.5711 -0.8326 1.3993 0.318 Uiso 1 1 calc R . .
H26B H 2.6603 -0.7183 1.4436 0.318 Uiso 1 1 calc R . .
H26C H 2.4704 -0.7352 1.4477 0.318 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0004 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'
Ru Ru -0.1866 2.2043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -2.1862 0.6846 '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 N4 91.9(2) . . ?
S1 Ru1 N3 95.3(3) . . ?
N4 Ru1 N3 85.9(3) . . ?
S1 Ru1 N2 94.3(3) . . ?
N4 Ru1 N2 173.7(4) . . ?
N3 Ru1 N2 92.9(3) . . ?
S1 Ru1 N1 89.8(2) . . ?
N4 Ru1 N1 95.1(3) . . ?
N3 Ru1 N1 174.7(3) . . ?
N2 Ru1 N1 85.5(3) . . ?
S1 Ru1 N5 179.02(17) . . ?
N4 Ru1 N5 88.8(3) . . ?
N3 Ru1 N5 85.4(4) . . ?
N2 Ru1 N5 85.0(4) . . ?
N1 Ru1 N5 89.4(3) . . ?
C2 I1A C3 27.4(8) . . ?
C3 I1B C4 46.6(19) . . ?
O1 S1 O2 116.0(7) . . ?
O1 S1 Ru1 121.8(6) . . ?
O2 S1 Ru1 122.2(5) . . ?
C1 N5 C5 123.8(14) . . ?
C1 N5 Ru1 116.4(7) . . ?
C5 N5 Ru1 119.8(13) . . ?
N5 C1 C2 119.2(14) . . ?
C3 C2 C1 117(3) . . ?
C3 C2 I1A 115(2) . . ?
C1 C2 I1A 127.5(15) . . ?
C3 C2 I1 129(2) . . ?
C1 C2 I1 114.4(13) . . ?
I1A C2 I1 13.3(3) . . ?
C2 C3 C4 126(3) . . ?
C2 C3 I1B 160(4) . . ?
C4 C3 I1B 75(2) . . ?
C2 C3 I1A 37.3(17) . . ?
C4 C3 I1A 162(2) . . ?
I1B C3 I1A 123(2) . . ?
C3 C4 C5 119.6(16) . . ?
C3 C4 I1B 59(2) . . ?
C5 C4 I1B 175.7(12) . . ?
N5 C5 C4 115(2) . . ?
O4 S2 O5 113.4(5) . . ?
O4 S2 O3 110.6(6) . . ?
O5 S2 O3 109.7(5) . . ?
O4 S2 C10 106.6(4) . . ?
O5 S2 C10 107.9(5) . . ?
O3 S2 C10 108.5(6) . . ?
C15 C10 C11 117.5(12) . . ?
C15 C10 S2 120.2(8) . . ?
C11 C10 S2 122.3(9) . . ?
C12 C11 C10 120.2(11) . . ?
C11 C12 C13 123.5(12) . . ?
C12 C13 C14 117.9(16) . . ?
C12 C13 C16 123.4(13) . . ?
C14 C13 C16 118.7(12) . . ?
C15 C14 C13 120.7(11) . . ?
C14 C15 C10 120.2(10) . . ?
O7 S3 O6 115.0(6) . . ?
O7 S3 O8 113.5(5) . . ?
O6 S3 O8 113.3(5) . . ?
O7 S3 C20 105.4(5) . . ?
O6 S3 C20 106.3(5) . . ?
O8 S3 C20 101.7(7) . . ?
C25 C20 C21 121.2(19) . . ?
C25 C20 S3 119.8(11) . . ?
C21 C20 S3 119.0(15) . . ?
C22 C21 C20 118(3) . . ?
C21 C22 C23 121(3) . . ?
C22 C23 C24 124(3) . . ?
C22 C23 C26 121(3) . . ?
C24 C23 C26 115(2) . . ?
C23 C24 C25 113.9(17) . . ?
C20 C25 C24 120.5(13) . . ?
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 2.102(3) . ?
Ru1 N4 2.112(7) . ?
Ru1 N3 2.116(7) . ?
Ru1 N2 2.119(7) . ?
Ru1 N1 2.125(7) . ?
Ru1 N5 2.161(11) . ?
I1 C2 2.46(3) . ?
I1A C2 1.64(2) . ?
I1A C3 2.45(4) . ?
I1B C3 1.48(3) . ?
I1B C4 1.67(3) . ?
S1 O1 1.385(13) . ?
S1 O2 1.432(8) . ?
N5 C1 1.26(2) . ?
N5 C5 1.328(14) . ?
C1 C2 1.50(2) . ?
C2 C3 1.24(3) . ?
C3 C4 1.26(6) . ?
C4 C5 1.50(3) . ?
S2 O4 1.434(7) . ?
S2 O5 1.439(7) . ?
S2 O3 1.456(8) . ?
S2 C10 1.769(12) . ?
C10 C15 1.409(14) . ?
C10 C11 1.419(14) . ?
C11 C12 1.346(19) . ?
C12 C13 1.368(17) . ?
C13 C14 1.396(18) . ?
C13 C16 1.55(2) . ?
C14 C15 1.395(19) . ?
S3 O7 1.424(7) . ?
S3 O6 1.440(8) . ?
S3 O8 1.461(7) . ?
S3 C20 1.791(16) . ?
C20 C25 1.347(14) . ?
C20 C21 1.45(3) . ?
C21 C22 1.32(6) . ?
C22 C23 1.35(4) . ?
C23 C24 1.41(2) . ?
C23 C26 1.57(3) . ?
C24 C25 1.46(2) . ?
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
N4 Ru1 S1 O1 126.7(5) . . . . ?
N3 Ru1 S1 O1 40.7(5) . . . . ?
N2 Ru1 S1 O1 -52.7(5) . . . . ?
N1 Ru1 S1 O1 -138.2(5) . . . . ?
N5 Ru1 S1 O1 -99(20) . . . . ?
N4 Ru1 S1 O2 -53.5(4) . . . . ?
N3 Ru1 S1 O2 -139.5(4) . . . . ?
N2 Ru1 S1 O2 127.1(4) . . . . ?
N1 Ru1 S1 O2 41.7(4) . . . . ?
N5 Ru1 S1 O2 81(20) . . . . ?
S1 Ru1 N5 C1 -86(20) . . . . ?
N4 Ru1 N5 C1 49.2(7) . . . . ?
N3 Ru1 N5 C1 135.1(7) . . . . ?
N2 Ru1 N5 C1 -131.5(7) . . . . ?
N1 Ru1 N5 C1 -46.0(7) . . . . ?
S1 Ru1 N5 C5 95(20) . . . . ?
N4 Ru1 N5 C5 -130.5(6) . . . . ?
N3 Ru1 N5 C5 -44.5(6) . . . . ?
N2 Ru1 N5 C5 48.9(6) . . . . ?
N1 Ru1 N5 C5 134.4(6) . . . . ?
C5 N5 C1 C2 0.0(14) . . . . ?
Ru1 N5 C1 C2 -179.6(7) . . . . ?
N5 C1 C2 C3 0.7(19) . . . . ?
N5 C1 C2 I1A -175.2(9) . . . . ?
N5 C1 C2 I1 -178.1(7) . . . . ?
C3 I1A C2 C1 176(2) . . . . ?
C3 I1A C2 I1 -172.4(13) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
I1A C2 C3 C4 175(2) . . . . ?
I1 C2 C3 C4 176.9(18) . . . . ?
C1 C2 C3 I1B 170(5) . . . . ?
I1A C2 C3 I1B -13(7) . . . . ?
I1 C2 C3 I1B -11(7) . . . . ?
C1 C2 C3 I1A -176.4(19) . . . . ?
I1 C2 C3 I1A 2.2(4) . . . . ?
C4 I1B C3 C2 -173(7) . . . . ?
C4 I1B C3 I1A 177(3) . . . . ?
C2 I1A C3 C4 -14(6) . . . . ?
C2 I1A C3 I1B 175(3) . . . . ?
C2 C3 C4 C5 2(4) . . . . ?
I1B C3 C4 C5 -175.4(10) . . . . ?
I1A C3 C4 C5 12(8) . . . . ?
C2 C3 C4 I1B 177(3) . . . . ?
I1A C3 C4 I1B -172(7) . . . . ?
C3 I1B C4 C5 70(29) . . . . ?
C1 N5 C5 C4 0.0(12) . . . . ?
Ru1 N5 C5 C4 179.6(6) . . . . ?
C3 C4 C5 N5 -1(2) . . . . ?
I1B C4 C5 N5 -68(30) . . . . ?
O4 S2 C10 C15 -178.3(10) . . . . ?
O5 S2 C10 C15 59.6(11) . . . . ?
O3 S2 C10 C15 -59.2(11) . . . . ?
O4 S2 C10 C11 1.4(12) . . . . ?
O5 S2 C10 C11 -120.7(11) . . . . ?
O3 S2 C10 C11 120.5(11) . . . . ?
C15 C10 C11 C12 0(2) . . . . ?
S2 C10 C11 C12 -179.4(12) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
C11 C12 C13 C16 -179.4(17) . . . . ?
C12 C13 C14 C15 -2(3) . . . . ?
C16 C13 C14 C15 179.0(15) . . . . ?
C13 C14 C15 C10 2(2) . . . . ?
C11 C10 C15 C14 -0.7(18) . . . . ?
S2 C10 C15 C14 179.0(11) . . . . ?
O7 S3 C20 C25 -62.6(8) . . . . ?
O6 S3 C20 C25 59.9(7) . . . . ?
O8 S3 C20 C25 178.7(7) . . . . ?
O7 S3 C20 C21 115.2(10) . . . . ?
O6 S3 C20 C21 -122.3(10) . . . . ?
O8 S3 C20 C21 -3.5(10) . . . . ?
C25 C20 C21 C22 -7(3) . . . . ?
S3 C20 C21 C22 175(2) . . . . ?
C20 C21 C22 C23 7(4) . . . . ?
C21 C22 C23 C24 -5(4) . . . . ?
C21 C22 C23 C26 177(2) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C26 C23 C24 C25 179.9(10) . . . . ?
C21 C20 C25 C24 4.5(15) . . . . ?
S3 C20 C25 C24 -177.8(7) . . . . ?
C23 C24 C25 C20 -2.1(14) . . . . ?
