Thermal and optical properties of multiblock macrocycles with hysteretic polymorphic transition
Nabeya, Kota; Muraoka, Takahiro; Hoshino, Norihisa; Aizawa, Miho; Kajitani, Takashi; Akutagawa, Tomoyuki; Shishido, Atsushi; Fukushima, Takanori; Kinbara, Kazushi; Materials Chemistry Frontiers 2 (2018) 969–; doi:10.1039/C7QM00621G

data_1553723
_publ_section_title
;
 Thermal and optical properties of multiblock macrocycles with hysteretic
 polymorphic transition
;
_journal_issue                   5
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              969
_journal_paper_doi               10.1039/C7QM00621G
_journal_volume                  2
_journal_year                    2018
_chemical_formula_moiety         'C60 H56 O10'
_chemical_formula_sum            'C60 H56 O10'
_chemical_formula_weight         937.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-12-08 deposited with the CCDC.
2018-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1235(2)
_cell_length_b                   60.8969(13)
_cell_length_c                   8.8517(2)
_cell_measurement_reflns_used    21918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.19
_cell_measurement_theta_min      3.63
_cell_volume                     4911.07(19)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2011)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2011)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR2004  (Spagna, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            57020
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.199
_diffrn_reflns_theta_min         4.356
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8826
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       rod
_exptl_crystal_F_000             1984
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran and n-hexane'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8923
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0641P)^2^+1.9602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7602
_reflns_number_total             8923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qm00621g2.cif
_cod_data_source_block           P21c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1553723
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              12845
_shelx_hkl_checksum              35386