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_4518162
_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 O, F6 P, C24 H32 O8, C4 H10 O'
_chemical_formula_sum            'C52 H66 F6 Fe N3 O10 P'
_chemical_formula_weight         1093.89
_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
_audit_creation_date             2019-12-05
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                87.155(3)
_cell_angle_beta                 85.445(3)
_cell_angle_gamma                87.005(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1929(4)
_cell_length_b                   11.6834(5)
_cell_length_c                   21.6043(8)
_cell_measurement_reflns_used    6307
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4500
_cell_measurement_theta_min      1.9510
_cell_volume                     2558.50(18)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23891
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.364
_diffrn_reflns_theta_min         1.893
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80265
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         13731
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+1.7793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9186
_reflns_number_total             13731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c15171_si_003.cif
_cod_data_source_block           3_sei
_cod_database_code               4518162
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.905
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(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 0.02
3.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7), C8(H8), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C47(H47A,H47B), C43(H43A,H43B), C45(H45A,H45B), C11(H11A,H11B),
 C48(H48A,H48B), C44(H44A,H44B), C36(H36A,H36B), C34(H34A,H34B), C46(H46A,H46B),
  C35(H35A,H35B), C33(H33A,H33B), C12(H12A,H12B), C31(H31A,H31B), C32(H32A,
 H32B), C51(H51A,H51B), C50(H50A,H50B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C41(H41), C5(H5), C3(H3), C1(H1C), C21(H21), C38(H38),
 C39(H39), C20(H20), C14(H14), C18(H18), C24(H24), C40(H40), C15(H15), C17(H17),
  C29(H29), C23(H23), C28(H28), C26(H26), C27(H27)
3.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C49(H49A,H49B,H49C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'