Reversible Laser-Induced Bending of Pseudorotaxane Crystals.
Cheng, Shao-Chi; Chen, Kai-Jen; Suzaki, Yuji; Tsuchido, Yoshitaka; Kuo, Ting-Shen; Osakada, Kohtaro; Horie, Masaki; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b10998

data_4126922
_publ_section_title
;
 Reversible Laser-Induced Bending of Pseudorotaxane Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10998
_journal_year                    2017
_chemical_formula_moiety         'C48 H52 Br4 F6 Fe N3 O8 P'
_chemical_formula_sum            'C48 H52 Br4 F6 Fe N3 O8 P'
_chemical_formula_weight         1319.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.062(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0619(6)
_cell_length_b                   12.0551(7)
_cell_length_c                   38.420(2)
_cell_measurement_reflns_used    2868
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.55
_cell_measurement_theta_min      2.33
_cell_volume                     5555.3(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.828
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.1483
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            29370
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.248
_exptl_absorpt_correction_T_max  0.8290
_exptl_absorpt_correction_T_min  0.2990
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0709P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                3306
_reflns_number_total             8015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b10998_si_005.cif
_cod_data_source_block           a17743
_cod_original_cell_volume        5555.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4126922