#------------------------------------------------------------------------------
#$Date: 2021-04-09 07:19:11 +0300 (Fri, 09 Apr 2021) $
#$Revision: 263999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/26/7242624.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_7242624
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                94.5140(10)
_cell_angle_beta                 92.6800(10)
_cell_angle_gamma                103.5210(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6947(3)
_cell_length_b                   13.0994(5)
_cell_length_c                   13.5996(5)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      2.30
_cell_volume                     1153.37(8)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0597
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25547
_diffrn_reflns_theta_full        31.54
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.704
_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         1.508
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         7605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+1.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                7395
_reflns_number_total             7605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ra01696b3.cif
_cod_data_source_block           h2otosdark
_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               7242624
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 0.311786(17) 0.494353(9) 0.244408(8) 0.00939(5) Uani 1 1 d . . .
S1 S 0.40089(6) 0.35727(3) 0.19595(3) 0.01300(8) Uani 1 1 d . . .
O1 O 0.2987(2) 0.25515(11) 0.22378(12) 0.0239(3) Uani 1 1 d . . .
O2 O 0.5646(2) 0.35877(11) 0.13044(10) 0.0185(2) Uani 1 1 d . . .
O3 O 0.2269(2) 0.63724(10) 0.29074(9) 0.0149(2) Uani 1 1 d . . .
N1 N 0.0086(2) 0.43692(12) 0.17892(11) 0.0147(2) Uani 1 1 d . . .
H1N1 H -0.0684 0.3940 0.2196 0.033(8) Uiso 1 1 calc R . .
H2N1 H 0.0127 0.4000 0.1198 0.040(9) Uiso 1 1 calc R . .
H3N1 H -0.0488 0.4921 0.1692 0.021(6) Uiso 1 1 calc R . .
N2 N 0.2099(2) 0.43304(12) 0.37719(11) 0.0157(2) Uani 1 1 d . . .
H1N2 H 0.0892 0.3835 0.3642 0.033(8) Uiso 1 1 calc R . .
H2N2 H 0.1901 0.4861 0.4201 0.024(7) Uiso 1 1 calc R . .
H3N2 H 0.3063 0.4031 0.4045 0.030(7) Uiso 1 1 calc R . .
N3 N 0.6012(2) 0.57109(11) 0.31924(10) 0.0133(2) Uani 1 1 d . . .
H1N3 H 0.6809 0.6110 0.2773 0.019(6) Uiso 1 1 calc R . .
H2N3 H 0.6655 0.5218 0.3399 0.018(6) Uiso 1 1 calc R . .
H3N3 H 0.5806 0.6132 0.3724 0.035(8) Uiso 1 1 calc R . .
N4 N 0.4024(2) 0.56392(11) 0.11345(10) 0.0140(2) Uani 1 1 d . . .
H1N4 H 0.5423 0.5832 0.1148 0.032(8) Uiso 1 1 calc R . .
H2N4 H 0.3507 0.6219 0.1089 0.026(7) Uiso 1 1 calc R . .
H3N4 H 0.3532 0.5166 0.0602 0.036(8) Uiso 1 1 calc R . .
S2 S 0.30913(6) 0.67949(3) 0.55416(3) 0.01297(8) Uani 1 1 d . . .
O4 O 0.2665(2) 0.63011(10) 0.64613(9) 0.0160(2) Uani 1 1 d . . .
O5 O 0.5062(2) 0.67019(11) 0.51803(10) 0.0181(2) Uani 1 1 d . . .
O6 O 0.1372(2) 0.63926(11) 0.47895(9) 0.0171(2) Uani 1 1 d . . .
C1 C 0.3208(3) 0.81479(13) 0.57997(12) 0.0162(3) Uani 1 1 d . . .
C2 C 0.1397(3) 0.84974(15) 0.57264(15) 0.0218(3) Uani 1 1 d . . .
H2A H 0.0130 0.8021 0.5499 0.026 Uiso 1 1 calc R . .
C3 C 0.1473(4) 0.95550(16) 0.59906(16) 0.0255(4) Uani 1 1 d . . .
H3A H 0.0236 0.9791 0.5954 0.031 Uiso 1 1 calc R . .
C4 C 0.3312(4) 1.02747(15) 0.63066(14) 0.0244(4) Uani 1 1 d . . .
C5 C 0.5108(4) 0.99080(16) 0.63686(15) 0.0263(4) Uani 1 1 d . . .
H5B H 0.6380 1.0388 0.6583 0.032 Uiso 1 1 calc R . .
C6 C 0.5065(3) 0.88479(15) 0.61201(14) 0.0216(3) Uani 1 1 d . . .
H6B H 0.6296 0.8607 0.6170 0.026 Uiso 1 1 calc R . .
C7 C 0.3350(5) 1.14196(17) 0.65757(17) 0.0341(5) Uani 1 1 d . . .
H7A H 0.1953 1.1525 0.6488 0.051 Uiso 1 1 calc R . .
H7B H 0.4253 1.1859 0.6147 0.051 Uiso 1 1 calc R . .
H7C H 0.3868 1.1618 0.7267 0.051 Uiso 1 1 calc R . .
S3 S 0.95728(6) 0.70568(3) 0.08176(3) 0.01167(7) Uani 1 1 d . . .
O7 O 1.1758(2) 0.72292(11) 0.06891(11) 0.0208(3) Uani 1 1 d . . .
O8 O 0.8259(2) 0.64212(11) -0.00035(10) 0.0214(3) Uani 1 1 d . . .
O9 O 0.9040(2) 0.65889(10) 0.17558(9) 0.0167(2) Uani 1 1 d . . .
C11 C 0.8971(2) 0.82965(12) 0.09192(11) 0.0126(3) Uani 1 1 d . . .
C12 C 0.6987(3) 0.83839(13) 0.06558(12) 0.0153(3) Uani 1 1 d . . .
H12A H 0.5977 0.7789 0.0364 0.018 Uiso 1 1 calc R . .
C13 C 0.6509(3) 0.93601(14) 0.08284(13) 0.0185(3) Uani 1 1 d . . .
H13A H 0.5150 0.9421 0.0663 0.022 Uiso 1 1 calc R . .
C14 C 0.7981(3) 1.02500(14) 0.12379(13) 0.0200(3) Uani 1 1 d . . .
C15 C 0.9972(3) 1.01458(14) 0.14739(14) 0.0221(3) Uani 1 1 d . . .
H15A H 1.1001 1.0746 0.1741 0.027 Uiso 1 1 calc R . .
C16 C 1.0466(3) 0.91733(14) 0.13224(13) 0.0182(3) Uani 1 1 d . . .
H16A H 1.1820 0.9109 0.1494 0.022 Uiso 1 1 calc R . .
C17 C 0.7437(4) 1.12980(16) 0.14182(16) 0.0293(4) Uani 1 1 d . . .
H17A H 0.8649 1.1826 0.1712 0.044 Uiso 1 1 calc R . .
H17B H 0.6326 1.1234 0.1870 0.044 Uiso 1 1 calc R . .
H17C H 0.6983 1.1516 0.0789 0.044 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 N2 92.43(4) . . ?
S1 Ru1 N4 91.42(4) . . ?
N2 Ru1 N4 176.01(5) . . ?
S1 Ru1 N1 92.88(4) . . ?
N2 Ru1 N1 89.06(6) . . ?
N4 Ru1 N1 89.70(6) . . ?
S1 Ru1 N3 95.41(4) . . ?
N2 Ru1 N3 89.71(6) . . ?
N4 Ru1 N3 90.97(6) . . ?
N1 Ru1 N3 171.66(5) . . ?
S1 Ru1 O3 178.18(4) . . ?
N2 Ru1 O3 89.28(5) . . ?
N4 Ru1 O3 86.88(5) . . ?
N1 Ru1 O3 87.76(5) . . ?
N3 Ru1 O3 83.98(5) . . ?
O1 S1 O2 115.95(9) . . ?
O1 S1 Ru1 122.03(7) . . ?
O2 S1 Ru1 122.00(6) . . ?
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 112.57(7) . . ?
O5 S2 O6 112.32(8) . . ?
O4 S2 O6 110.81(8) . . ?
O5 S2 C1 107.64(9) . . ?
O4 S2 C1 107.06(8) . . ?
O6 S2 C1 106.02(8) . . ?
C6 C1 C2 120.47(17) . . ?
C6 C1 S2 120.28(14) . . ?
C2 C1 S2 119.17(14) . . ?
C3 C2 C1 119.06(19) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 121.72(19) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 118.21(18) . . ?
C3 C4 C7 120.5(2) . . ?
C5 C4 C7 121.3(2) . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5B 119.5 . . ?
C6 C5 H5B 119.5 . . ?
C1 C6 C5 119.45(19) . . ?
C1 C6 H6B 120.3 . . ?
C5 C6 H6B 120.3 . . ?
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 114.32(9) . . ?
O7 S3 O9 111.20(8) . . ?
O8 S3 O9 109.79(9) . . ?
O7 S3 C11 107.68(8) . . ?
O8 S3 C11 107.21(8) . . ?
O9 S3 C11 106.22(7) . . ?
C16 C11 C12 120.62(15) . . ?
C16 C11 S3 119.04(12) . . ?
C12 C11 S3 120.22(13) . . ?
C11 C12 C13 118.82(16) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C12 C13 C14 121.58(17) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C13 C14 C15 118.41(16) . . ?
C13 C14 C17 120.83(19) . . ?
C15 C14 C17 120.75(19) . . ?
C16 C15 C14 120.77(17) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C11 C16 C15 119.78(17) . . ?
C11 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
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 2.0895(4) . ?
Ru1 N2 2.1116(14) . ?
Ru1 N4 2.1139(14) . ?
Ru1 N1 2.1193(14) . ?
Ru1 N3 2.1314(14) . ?
Ru1 O3 2.1375(12) . ?
S1 O1 1.4409(15) . ?
S1 O2 1.4421(14) . ?
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(13) . ?
S2 O4 1.4624(12) . ?
S2 O6 1.4732(13) . ?
S2 C1 1.7622(18) . ?
C1 C6 1.390(3) . ?
C1 C2 1.394(2) . ?
C2 C3 1.392(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(3) . ?
C4 C7 1.510(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 1.4485(14) . ?
S3 O8 1.4606(14) . ?
S3 O9 1.4813(13) . ?
S3 C11 1.7591(16) . ?
C11 C16 1.390(2) . ?
C11 C12 1.393(2) . ?
C12 C13 1.394(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.396(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.397(3) . ?
C14 C17 1.505(3) . ?
C15 C16 1.392(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
