Alkane-Shape-Selective Vapochromic Behavior Based on Crystal-State Host-Guest Complexation of Pillar[5]arene Containing One Benzoquinone Unit.
Ogoshi, Tomoki; Shimada, Yasuo; Sakata, Yoko; Akine, Shigehisa; Yamagishi, Tada-Aki; Journal of the American Chemical Society 139 (2017) 5664–5667; doi:10.1021/jacs.7b00631

data_4131226
_publ_section_title
;
 Alkane-Shape-Selective Vapochromic Behavior Based on Crystal-State
 Host-Guest Complexation of Pillar[5]arene Containing One Benzoquinone
 Unit.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5664
_journal_page_last               5667
_journal_paper_doi               10.1021/jacs.7b00631
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         C57H74O10
_chemical_formula_sum            'C57 H74 O10'
_chemical_formula_weight         919.16
_chemical_name_common            pillar[5]-quinone_hexane
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.374(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.639(2)
_cell_length_b                   11.4146(11)
_cell_length_c                   40.733(3)
_cell_measurement_reflns_used    29467
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.200
_cell_measurement_theta_min      3.046
_cell_volume                     10523.0(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.4613
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            85723
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         3.046
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1372
_refine_ls_number_reflns         18782
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+6.1046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13595
_reflns_number_total             18782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00631_si_002.cif
_cod_data_source_block           ogquhex
_cod_original_cell_volume        10523.1(17)
_cod_database_code               4131226
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2014-3
_shelx_res_checksum              70737
_shelx_hkl_checksum              39873