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_4118838
_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
_chemical_formula_moiety         'C37 H50 F6 Fe N O8 P'
_chemical_formula_sum            'C37 H50 F6 Fe N O8 P'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 77.94(3)
_cell_angle_gamma                85.64(3)
_cell_formula_units_Z            2
_cell_length_a                   10.669(8)
_cell_length_b                   11.889(10)
_cell_length_c                   16.255(11)
_cell_measurement_reflns_used    6322
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     1977(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_max         27.48
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_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
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_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]'
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_reflns_threshold_expression     F>2.0\s(F)
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