Thermally-Induced Phase Transition of Pseudorotaxane Crystals: Changes in Conformation and Interaction of the Molecules and Optical Properties of the Crystals
Masaki Horie; Yuji Suzaki; Daisuke Hashizume; Tomoko Abe; Tiendi Wu; Takafumi Sassa; Takuya Hosokai; Kohtaro Osakada; Journal of the American Chemical Society 134 (2012) 17932–17944; doi:10.1021/ja304406c

data_4118837
_publ_section_title
;
 Thermally-Induced Phase Transition of Pseudorotaxane Crystals: Changes in
 Conformation and Interaction of the Molecules and Optical Properties of
 the Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17932
_journal_page_last               17944
_journal_paper_doi               10.1021/ja304406c
_journal_volume                  134
_journal_year                    2012
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_chemical_formula_sum            'C42 H52 F6 Fe N O8 P'
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.325(4)
_cell_angle_beta                 92.377(3)
_cell_angle_gamma                88.795(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7140(17)
_cell_length_b                   16.999(2)
_cell_length_c                   10.2955(14)
_cell_measurement_reflns_used    5699
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2044.5(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
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_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.022
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_exptl_absorpt_correction_type   none
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_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0012Fo^2^ + 1.0000\s(Fo^2^)]'
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_cod_data_source_block           '__szk1880'
_cod_original_formula_sum        'C42 H52 F6 Fe N O8 P '
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