#------------------------------------------------------------------------------
#$Date: 2021-04-09 07:19:11 +0300 (Fri, 09 Apr 2021) $
#$Revision: 263999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/26/7242625.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_7242625
loop_
_publ_author_name
'Cole, Jacqueline M.'
'Gosztola, David J.'
'Sylvester, Sven O.'
_publ_section_title
;
 Low-energy optical switching of SO2 linkage isomerisation in single
 crystals of a ruthenium-based coordination complex
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              13183
_journal_page_last               13192
_journal_paper_doi               10.1039/D1RA01696B
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C14 H26 N4 O9 Ru S3'
_chemical_formula_weight         591.64
_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
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                94.4500(10)
_cell_angle_beta                 92.6200(10)
_cell_angle_gamma                103.4170(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6653(3)
_cell_length_b                   13.1237(6)
_cell_length_c                   13.6781(6)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.47
_cell_measurement_theta_min      2.29
_cell_volume                     1157.80(9)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25510
_diffrn_reflns_theta_full        31.52
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.37
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7611
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0333P)²+1.4295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                7342
_reflns_number_total             7611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ra01696b3.cif
_cod_data_source_block           h2otoslight
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7242625
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 1.68597(2) 0.506135(10) 0.753949(9) 0.01350(5) Uani 1 1 d . . .
S1 S 1.59875(13) 0.64375(7) 0.80109(5) 0.0153(3) Uani 0.786(5) 1 d P A 1
O1 O 1.7026(4) 0.7455(2) 0.7730(2) 0.0279(6) Uani 0.786(5) 1 d P A 1
O2 O 1.4359(3) 0.64431(18) 0.86767(15) 0.0217(5) Uani 0.786(5) 1 d P A 1
S1A S 1.682(2) 0.6887(10) 0.8025(7) 0.059(3) Uani 0.129(3) 1 d PD A 2
S1B S 1.6162(17) 0.7254(9) 0.8010(7) 0.038(2) Uiso 0.086(2) 1 d PD A 2
O2A O 1.497(4) 0.6100(11) 0.8174(15) 0.090(7) Uani 0.214(5) 1 d PU A 2
O1A O 1.729(4) 0.7565(17) 0.7337(17) 0.093(7) Uani 0.214(5) 1 d PDU A 2
O3 O 1.7715(2) 0.36400(12) 0.70970(10) 0.0195(3) Uani 1 1 d . A .
N1 N 1.9908(3) 0.56395(14) 0.81831(13) 0.0201(3) Uani 1 1 d . A .
H1N1 H 2.0675 0.6065 0.7775 0.046(10) Uiso 1 1 calc R . .
H2N1 H 2.0489 0.5090 0.8282 0.033(8) Uiso 1 1 calc R . .
H3N1 H 1.9869 0.6011 0.8769 0.051(11) Uiso 1 1 calc R . .
N2 N 1.7841(3) 0.56457(14) 0.61990(13) 0.0205(3) Uani 1 1 d . A .
H1N2 H 1.9096 0.6107 0.6307 0.042(10) Uiso 1 1 calc R . .
H2N2 H 1.6905 0.5979 0.5948 0.038(9) Uiso 1 1 calc R . .
H3N2 H 1.7943 0.5102 0.5764 0.037(9) Uiso 1 1 calc R . .
N3 N 1.3948(2) 0.42990(13) 0.68069(12) 0.0172(3) Uani 1 1 d . A .
H1N3 H 1.4144 0.3862 0.6289 0.036(9) Uiso 1 1 calc R . .
H2N3 H 1.3319 0.4791 0.6586 0.026(7) Uiso 1 1 calc R . .
H3N3 H 1.3138 0.3919 0.7233 0.030(8) Uiso 1 1 calc R . .
N4 N 1.5973(3) 0.43919(14) 0.88553(12) 0.0181(3) Uani 1 1 d . A .
H1N4 H 1.4572 0.4164 0.8832 0.040(9) Uiso 1 1 calc R . .
H2N4 H 1.6404 0.4884 0.9374 0.040(9) Uiso 1 1 calc R . .
H3N4 H 1.6560 0.3839 0.8927 0.031(8) Uiso 1 1 calc R . .
S2 S 1.69567(8) 0.31900(4) 0.44839(3) 0.01793(9) Uani 1 1 d . . .
O4 O 1.7404(3) 0.36934(12) 0.35757(11) 0.0226(3) Uani 1 1 d . . .
O5 O 1.4976(2) 0.32872(13) 0.48405(11) 0.0231(3) Uani 1 1 d . . .
O6 O 1.8668(2) 0.35722(13) 0.52362(11) 0.0233(3) Uani 1 1 d . . .
C1 C 1.6826(3) 0.18394(15) 0.42146(14) 0.0195(3) Uani 1 1 d . . .
C2 C 1.8635(4) 0.14844(18) 0.42701(17) 0.0256(4) Uani 1 1 d . . .
H2A H 1.9913 0.1957 0.4489 0.031 Uiso 1 1 calc R . .
C3 C 1.8554(4) 0.04323(18) 0.40015(18) 0.0296(4) Uani 1 1 d . . .
H3A H 1.9795 0.0194 0.4031 0.035 Uiso 1 1 calc R . .
C4 C 1.6701(4) -0.02825(17) 0.36903(16) 0.0275(4) Uani 1 1 d . . .
C5 C 1.4902(4) 0.00898(19) 0.36462(18) 0.0303(4) Uani 1 1 d . . .
H5B H 1.3619 -0.0384 0.3437 0.036 Uiso 1 1 calc R . .
C6 C 1.4955(4) 0.11468(18) 0.39040(17) 0.0263(4) Uani 1 1 d . . .
H6B H 1.3720 0.1390 0.3867 0.032 Uiso 1 1 calc R . .
C7 C 1.6657(5) -0.14201(19) 0.3417(2) 0.0387(6) Uani 1 1 d . . .
H7A H 1.8060 -0.1528 0.3494 0.058 Uiso 1 1 calc R . .
H7B H 1.6120 -0.1614 0.2732 0.058 Uiso 1 1 calc R . .
H7C H 1.5761 -0.1860 0.3847 0.058 Uiso 1 1 calc R . .
S3 S 1.04089(7) 0.29599(3) 0.91897(3) 0.01557(8) Uani 1 1 d . . .
O7 O 0.8218(3) 0.27911(14) 0.93243(13) 0.0282(3) Uani 1 1 d . . .
O8 O 1.1719(3) 0.35823(14) 1.00138(13) 0.0318(4) Uani 1 1 d . . .
O9 O 1.0945(2) 0.34325(12) 0.82653(11) 0.0229(3) Uani 1 1 d . . .
C11 C 1.1008(3) 0.17220(14) 0.90796(13) 0.0157(3) Uani 1 1 d . . .
C12 C 1.2992(3) 0.16258(16) 0.93485(15) 0.0194(3) Uani 1 1 d . . .
H12A H 1.4003 0.2216 0.9645 0.023 Uiso 1 1 calc R . .
C13 C 1.3472(3) 0.06533(17) 0.91766(16) 0.0232(4) Uani 1 1 d . . .
H13A H 1.4833 0.0589 0.9345 0.028 Uiso 1 1 calc R . .
C14 C 1.1995(4) -0.02320(16) 0.87612(15) 0.0242(4) Uani 1 1 d . . .
C15 C 1.0008(4) -0.01207(17) 0.85210(17) 0.0269(4) Uani 1 1 d . . .
H15A H 0.8977 -0.0717 0.8251 0.032 Uiso 1 1 calc R . .
C16 C 0.9510(3) 0.08505(16) 0.86705(15) 0.0223(3) Uani 1 1 d . . .
H16A H 0.8154 0.0918 0.8494 0.027 Uiso 1 1 calc R . .
C17 C 1.2537(5) -0.12795(19) 0.85792(19) 0.0360(6) Uani 1 1 d . . .
H17A H 1.1319 -0.1804 0.8287 0.054 Uiso 1 1 calc R . .
H17B H 1.2992 -0.1501 0.9203 0.054 Uiso 1 1 calc R . .
H17C H 1.3653 -0.1216 0.8129 0.054 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 0.0033 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'
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
S1 Ru1 N4 91.25(5) . . ?
S1 Ru1 N2 92.56(6) . . ?
N4 Ru1 N2 176.12(6) . . ?
S1 Ru1 N1 92.47(5) . . ?
N4 Ru1 N1 89.41(7) . . ?
N2 Ru1 N1 89.75(7) . . ?
S1 Ru1 O3 178.33(5) . . ?
N4 Ru1 O3 87.08(6) . . ?
N2 Ru1 O3 89.11(6) . . ?
N1 Ru1 O3 87.64(6) . . ?
S1 Ru1 N3 95.49(5) . . ?
N4 Ru1 N3 91.35(6) . . ?
N2 Ru1 N3 88.95(7) . . ?
N1 Ru1 N3 171.98(6) . . ?
O3 Ru1 N3 84.44(6) . . ?
S1 Ru1 O2A 20.4(5) . . ?
N4 Ru1 O2A 77.2(5) . . ?
N2 Ru1 O2A 106.6(4) . . ?
N1 Ru1 O2A 106.8(4) . . ?
O3 Ru1 O2A 158.3(5) . . ?
N3 Ru1 O2A 81.2(4) . . ?
S1 Ru1 S1A 15.5(3) . . ?
N4 Ru1 S1A 99.3(2) . . ?
N2 Ru1 S1A 84.2(2) . . ?
N1 Ru1 S1A 79.4(3) . . ?
O3 Ru1 S1A 165.4(3) . . ?
N3 Ru1 S1A 108.3(3) . . ?
O2A Ru1 S1A 35.7(6) . . ?
O1 S1 O2 115.42(16) . . ?
O1 S1 Ru1 122.24(12) . . ?
O2 S1 Ru1 122.28(11) . . ?
S1B S1A O1A 66.8(15) . . ?
S1B S1A O2A 86.6(17) . . ?
O1A S1A O2A 132.8(16) . . ?
S1B S1A Ru1 142.1(19) . . ?
O1A S1A Ru1 116.1(11) . . ?
O2A S1A Ru1 63.6(11) . . ?
S1A S1B O1A 81.2(15) . . ?
S1A S1B O2A 66.2(17) . . ?
O1A S1B O2A 129.0(16) . . ?
S1A O2A S1B 27.2(5) . . ?
S1A O2A Ru1 80.7(13) . . ?
S1B O2A Ru1 105.5(15) . . ?
S1B O1A S1A 32.0(8) . . ?
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 . . ?
O5 S2 O4 112.50(9) . . ?
O5 S2 O6 112.30(9) . . ?
O4 S2 O6 111.00(10) . . ?
O5 S2 C1 107.68(10) . . ?
O4 S2 C1 107.04(9) . . ?
O6 S2 C1 105.89(9) . . ?
C6 C1 C2 120.3(2) . . ?
C6 C1 S2 120.40(16) . . ?
C2 C1 S2 119.21(17) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C7 120.5(2) . . ?
C5 C4 C7 121.5(2) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5B 119.4 . . ?
C4 C5 H5B 119.4 . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 H6B 120.2 . . ?
C5 C6 H6B 120.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O7 S3 O8 113.73(12) . . ?
O7 S3 O9 111.48(9) . . ?
O8 S3 O9 110.15(11) . . ?
O7 S3 C11 107.69(10) . . ?
O8 S3 C11 107.15(9) . . ?
O9 S3 C11 106.23(9) . . ?
C16 C11 C12 120.44(18) . . ?
C16 C11 S3 119.18(15) . . ?
C12 C11 S3 120.29(15) . . ?
C13 C12 C11 119.07(19) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C12 C13 C14 121.5(2) . . ?
C12 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 118.32(19) . . ?
C15 C14 C17 120.8(2) . . ?
C13 C14 C17 120.9(2) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C11 C16 C15 119.7(2) . . ?
C11 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 S1 2.0872(7) . ?
Ru1 N4 2.1124(16) . ?
Ru1 N2 2.1149(16) . ?
Ru1 N1 2.1207(17) . ?
Ru1 O3 2.1262(14) . ?
Ru1 N3 2.1299(16) . ?
Ru1 O2A 2.22(3) . ?
Ru1 S1A 2.443(12) . ?
S1 O1 1.443(3) . ?
S1 O2 1.450(2) . ?
S1A S1B 0.722(11) . ?
S1A O1A 1.34(2) . ?
S1A O2A 1.44(3) . ?
S1B O1A 1.25(3) . ?
S1B O2A 1.577(19) . ?
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 . ?
S2 O5 1.4575(16) . ?
S2 O4 1.4623(15) . ?
S2 O6 1.4693(16) . ?
S2 C1 1.763(2) . ?
C1 C6 1.388(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.389(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.397(4) . ?
C4 C7 1.504(3) . ?
C5 C6 1.396(3) . ?
C5 H5B 0.9500 . ?
C6 H6B 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
S3 O7 1.4480(16) . ?
S3 O8 1.4618(17) . ?
S3 O9 1.4735(15) . ?
S3 C11 1.7577(18) . ?
C11 C16 1.392(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.392(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.393(3) . ?
C14 C17 1.506(3) . ?
C15 C16 1.392(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
