Light-Induced Macroscopic Peeling of Single Crystal Driven by Photoisomeric Nano-Optical Switching
Cole, Jacqueline M.; Velazquez-Garcia, Jose de J.; Gosztola, David J.; Wang, SuYin Grass; Chen, Yu-Sheng; Chemistry of Materials 31 (2019) 4927–; doi:10.1021/acs.chemmater.9b01738

data_4003014
_publ_section_title
;
 Light-Induced Macroscopic Peeling of Single Crystal Driven by
 Photoisomeric Nano-Optical Switching
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4927
_journal_paper_doi               10.1021/acs.chemmater.9b01738
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'C11 H23 Cl2 N5 O3 Ru S'
_chemical_formula_weight         477.37
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.977(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.313(2)
_cell_length_b                   7.0555(14)
_cell_length_c                   14.116(3)
_cell_measurement_reflns_used    6707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.92
_cell_measurement_theta_min      2.26
_cell_volume                     918.6(3)
_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_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type
; 
Bruker SMART APEX2 area detector
;
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source
;
ChemMatCars beamline at the Advanced Photon Source,
Argonne National Laboratory, USA
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54860
_diffrn_reflns_theta_full        15.61
_diffrn_reflns_theta_max         15.61
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.5991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker, 2014/2) was used for the absorption 
correction. 
wR2(int) was 0.1101 and 0.0896 before and after correction
respectively. 
Ratio of minimum to maximum transmission is 0.8054.
;
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0798P)^2^+2.5710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                1898
_reflns_number_total             2243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b01738_si_011.cif
_cod_data_source_block           p21onm
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4003014