Single-Crystal Optical Actuation Generated by 100% SO2 Linkage Photoisomerization in a Ruthenium-Based Coordination Complex
Cole, Jacqueline M.; Gosztola, David J.; de J. Velazquez-Garcia, Jose; Wang, SuYin Grass; Chen, Yu-Sheng; The Journal of Physical Chemistry C 125 (2021) 20059–20066; doi:10.1021/acs.jpcc.1c05903

data_1564811
_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/[\s^2^(Fo^2^)+(0.1208P)^2^+6.0198P] where P=(Fo^2^+2Fc^2^)/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