#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:28:58 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220437 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/30/4003014.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_4003014
loop_
_publ_author_name
'Cole, Jacqueline M.'
'Velazquez-Garcia, Jose de J.'
'Gosztola, David J.'
'Wang, SuYin Grass'
'Chen, Yu-Sheng'
_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       'φ 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/[σ²(Fo²)+(0.0798P)²+2.5710P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.21038(5) 0.2500 0.87153(3) 0.02779(19) Uani 1 2 d S . .
S1 S 0.27318(19) 0.2500 1.02161(13) 0.0297(6) Uani 0.917(8) 2 d SP A 1
S1A S 0.313(3) 0.2500 1.093(2) 0.052(9) Uiso 0.083(8) 2 d SP A 2
O1 O 0.1698(6) 0.2500 1.0891(4) 0.0387(11) Uani 1 2 d S . .
O2 O 0.4218(6) 0.2500 1.0630(4) 0.0470(13) Uani 1 2 d S . .
N1 N 0.0565(4) 0.0325(6) 0.8820(3) 0.0339(9) Uani 1 1 d . A .
N3 N 0.3608(5) 0.0341(7) 0.8471(3) 0.0393(10) Uani 1 1 d . A .
N5 N 0.1334(6) 0.2500 0.7232(4) 0.0283(11) Uani 1 2 d S A .
C1 C -0.0104(8) 0.2500 0.6934(5) 0.0338(14) Uani 1 2 d S . .
H1C H -0.0739 0.2500 0.7387 0.041 Uiso 1 2 calc SR A .
C2 C -0.0653(8) 0.2500 0.5991(6) 0.0415(17) Uani 1 2 d S A .
H2A H -0.1652 0.2500 0.5810 0.050 Uiso 1 2 calc SR . .
C3 C 0.0263(9) 0.2500 0.5293(6) 0.0442(18) Uani 1 2 d S . .
H3C H -0.0116 0.2500 0.4648 0.053 Uiso 1 2 calc SR A .
C4 C 0.1747(8) 0.2500 0.5572(5) 0.0350(14) Uani 1 2 d S A .
C5 C 0.2226(7) 0.2500 0.6547(5) 0.0286(13) Uani 1 2 d S . .
H5A H 0.3221 0.2500 0.6745 0.034 Uiso 1 2 calc SR A .
C6 C 0.2774(9) 0.2500 0.4864(5) 0.0415(17) Uani 1 2 d S . .
C7 C 0.2376(11) 0.2500 0.3940(7) 0.098(6) Uani 1 2 d S A .
H7A H 0.1388 0.2500 0.3720 0.118 Uiso 1 2 calc SR . .
C8 C 0.3336(13) 0.2500 0.3253(7) 0.102(6) Uani 1 2 d S . .
H8A H 0.2971 0.2500 0.2605 0.122 Uiso 1 2 calc SR A .
C9 C 0.4718(10) 0.2500 0.3515(6) 0.052(2) Uani 1 2 d S . .
H9A H 0.5379 0.2500 0.3031 0.062 Uiso 1 2 calc SR . .
C10 C 0.5156(14) 0.1656(16) 0.4420(9) 0.108(4) Uani 1 1 d . . .
C11 C 0.4221(12) 0.1633(15) 0.5131(8) 0.099(3) Uani 1 1 d . . .
Cl1 Cl 0.2434(2) -0.2500 1.04794(14) 0.0456(5) Uani 1 2 d S . .
Cl2 Cl -0.1480(2) 0.2500 0.28814(12) 0.0361(4) Uani 1 2 d S . .
O1W O 0.3978(9) -0.2500 1.2534(7) 0.138(6) Uani 1 2 d S . .
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 0.0005 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'
Cl Cl 0.1495 0.1591 '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'
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
N5 Ru1 S1 176.27(15) . .
N5 Ru1 N1 85.95(15) . .
S1 Ru1 N1 91.48(12) . .
N5 Ru1 N1 85.95(15) . 4_565
S1 Ru1 N1 91.48(12) . 4_565
N1 Ru1 N1 92.8(2) . 4_565
N5 Ru1 N3 88.86(16) . .
S1 Ru1 N3 93.74(13) . .
N1 Ru1 N3 87.68(18) . .
N1 Ru1 N3 174.74(16) 4_565 .
N5 Ru1 N3 88.86(16) . 4_565
S1 Ru1 N3 93.74(13) . 4_565
N1 Ru1 N3 174.74(16) . 4_565
N1 Ru1 N3 87.68(18) 4_565 4_565
N3 Ru1 N3 91.4(3) . 4_565
O2 S1 O1 115.3(4) . .
O2 S1 Ru1 121.9(3) . .
O1 S1 Ru1 122.9(2) . .
O2 S1A O1 156(3) . .
S1A O1 S1 43.0(14) . .
S1A O2 S1 45.2(16) . .
C1 N5 C5 117.2(6) . .
C1 N5 Ru1 119.6(4) . .
C5 N5 Ru1 123.2(4) . .
N5 C1 C2 121.9(6) . .
C1 C2 C3 120.7(7) . .
C4 C3 C2 119.0(7) . .
C3 C4 C5 117.0(7) . .
C3 C4 C6 121.5(7) . .
C5 C4 C6 121.5(6) . .
N5 C5 C4 124.2(6) . .
C7 C6 C4 123.7(8) . .
C7 C6 C11 112.1(8) . .
C4 C6 C11 118.7(7) . .
C7 C6 C11 112.1(8) . 4_565
C4 C6 C11 118.7(7) . 4_565
C11 C6 C11 48.8(9) . 4_565
C6 C7 C8 124.7(10) . .
C9 C8 C7 120.4(9) . .
C8 C9 C10 114.2(8) . 4_565
C8 C9 C10 114.2(8) . .
C10 C9 C10 49.7(9) 4_565 .
C10 C10 C11 90.6(6) 4_565 .
C10 C10 C9 65.2(5) 4_565 .
C11 C10 C9 121.0(11) . .
C10 C10 C11 49.6(5) 4_565 4_565
C11 C10 C11 41.1(8) . 4_565
C9 C10 C11 96.7(8) . 4_565
C11 C11 C10 89.4(6) 4_565 .
C11 C11 C6 65.6(4) 4_565 .
C10 C11 C6 116.2(11) . .
C11 C11 C10 49.6(5) 4_565 4_565
C10 C11 C10 39.8(8) . 4_565
C6 C11 C10 94.1(8) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N5 2.118(6) .
Ru1 S1 2.118(2) .
Ru1 N1 2.119(4) .
Ru1 N1 2.119(4) 4_565
Ru1 N3 2.130(4) .
Ru1 N3 2.130(4) 4_565
S1 O2 1.426(6) .
S1 O1 1.446(6) .
S1A O2 1.15(3) .
S1A O1 1.33(3) .
N5 C1 1.347(9) .
N5 C5 1.359(8) .
C1 C2 1.358(11) .
C2 C3 1.390(11) .
C3 C4 1.383(10) .
C4 C5 1.387(10) .
C4 C6 1.477(10) .
C6 C7 1.305(13) .
C6 C11 1.480(12) .
C6 C11 1.480(12) 4_565
C7 C8 1.408(13) .
C8 C9 1.289(14) .
C9 C10 1.418(16) 4_565
C9 C10 1.418(16) .
C10 C10 1.19(2) 4_565
C10 C11 1.416(14) .
C10 C11 1.861(14) 4_565
C11 C11 1.22(2) 4_565
C11 C10 1.861(14) 4_565
