Alkane-Length Sorting Using Activated Pillar[5]arene Crystals
Ogoshi, Tomoki; Sueto, Ryuta; Hamada, Yukie; Doitomi, Kazuki; Hirao, Hajime; Sakata, Yoko; Akine, Shigehisa; Kakuta, Takahiro; Yamagishi, Tada-aki; Chem. Commun.  (2017) –; doi:10.1039/C7CC04454B

data_7120404
_publ_section_title
;
 Alkane-Length Sorting Using Activated Pillar[5]arene Crystals
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04454B
_journal_year                    2017
_chemical_formula_moiety         'C55 H70 O10, C8 H18'
_chemical_formula_sum            'C63 H88 O10'
_chemical_formula_weight         1005.33
_chemical_name_common            'pillar[5]arene octane solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-08 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.589(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.616(2)
_cell_length_b                   20.841(3)
_cell_length_c                   22.503(4)
_cell_measurement_reflns_used    16764
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.049
_cell_measurement_theta_min      3.069
_cell_volume                     5910.7(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    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.4613
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0827
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55312
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.069
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         10397
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0828
_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^)+(0.0844P)^2^+7.6473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6674
_reflns_number_total             10397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04454b2.cif
_cod_data_source_block           og313
_cod_original_cell_volume        5910.8(17)
_cod_database_code               7120404
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              69113
_shelx_hkl_checksum              98644