Photoinduced Mechanical Motions of Pseudorotaxane Crystals Composed of Azobenzene and Ferrocenyl Groups on an Axle and a Crown Ether Ring
Cheng, Shao-Chi; Wang, Chi-Hsien; Lin, Yi-Chia; Tsuchido, Yoshitaka; Suzaki, Yuji; Sei, Yoshihisa; Kuo, Ting-Shen; Horie, Masaki; ACS Applied Materials & Interfaces  (2020) –; doi:10.1021/acsami.0c15171

data_4518157
_publ_section_title
;
 Photoinduced Mechanical Motions of Pseudorotaxane Crystals Composed of
 Azobenzene and Ferrocenyl Groups on an Axle and a Crown Ether Ring
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.0c15171
_journal_year                    2020
_chemical_formula_moiety         'C24 H24 Fe N3, F6 P, C24 H28.24 O8'
_chemical_formula_sum            'C51 H54 F6 Fe N O8 P'
_chemical_formula_weight         1009.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-09
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                86.353(11)
_cell_angle_beta                 85.801(11)
_cell_angle_gamma                86.926(9)
_cell_formula_units_Z            2
_cell_length_a                   10.1921(15)
_cell_length_b                   11.4742(14)
_cell_length_c                   21.692(3)
_cell_measurement_reflns_used    1140
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.04
_cell_measurement_theta_min      2.67
_cell_volume                     2521.8(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      199.94
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.3124
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14653
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         1.781
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.7616
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8685
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2873
_refine_ls_R_factor_gt           0.1214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1534P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.3537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2769
_reflns_number_total             8685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c15171_si_002.cif
_cod_data_source_block           ch17705
_cod_database_code               4518157
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.762
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All C(H,H,H,H)
  groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
3. Others
 Sof(H01L)=Sof(C01W)=Sof(H01W)=1-FVAR(1)
 Sof(H01P)=Sof(C01V)=Sof(H01V)=FVAR(1)
 Sof(H01I)=Sof(H01J)=Sof(C0AA)=Sof(H0AA)=1-FVAR(2)
 Sof(H01G)=Sof(H01H)=Sof(C01O)=FVAR(2)
 Sof(H00R)=Sof(H00E)=Sof(H00F)=Sof(O14A)=1-FVAR(3)
 Sof(O14)=Sof(H00C)=Sof(H00D)=Sof(H00V)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 N00C(H00K,H00L), C21(H21A,H21B), C00P(H00A,H00B), C00Q(H00P,H00Q), C00R(H00C,
 H00D), C00V(H00E,H00F), C00X(H00G,H00H), C00Y(H00I,H00J), C010(H01A,H01B),
 C015(H01C,H01D), C018(H01M,H01N), C01G(H01G,H01H), C01G(H01I,H01J)
4.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00Z(H00Z), C012(H012), C013(H013), C014(H014),
 C017(H017), C019(H019), C01A(H01E), C01C(H01F), C01M(H01R), C01S(H01S),
 C01U(H01U), C01R(H01X), C01J(H01Y), C01H(H01K), C01K(H01Z), C01N(H01),
 C01L(H1AA), C01I(H2AA), C01O(H01O), C01P(H01P), C01P(H01L), C01Q(H01Q),
 C01T(H01T), C01V(H01V), C01W(H01W), C0AA(H0AA)
4.c Fitted hexagon refined as free rotating group:
 C01F(C01M,C01S,C01U,C01R,C01J), C01K(C01E,C01N,C01L,C01D,C01I)
;
_olex2_submission_special_instructions 'No special instructions were received'