Aliphatic Aldehyde Detection and Adsorption by Nonporous Adaptive Pillar[4]arene[1]quinone Crystals with Vapochromic Behavior.
Li, Errui; Jie, Kecheng; Zhou, Yujuan; Zhao, Run; Zhang, Bo; Wang, Qi; Liu, Jiyong; Huang, Feihe; ACS applied materials & interfaces 10 (2018) 23147–23153; doi:10.1021/acsami.8b06396

data_4515303
_publ_section_title
;
 Aliphatic Aldehyde Detection and Adsorption by Nonporous Adaptive
 Pillar[4]arene[1]quinone Crystals with Vapochromic Behavior.
;
_journal_issue                   27
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              23147
_journal_page_last               23153
_journal_paper_doi               10.1021/acsami.8b06396
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C51 H60 O10, C6 O'
_chemical_formula_sum            'C57 H60 O11'
_chemical_formula_weight         921.05
_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_date             2018-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.315(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.8447(15)
_cell_length_b                   11.5057(4)
_cell_length_c                   22.7109(9)
_cell_measurement_reflns_used    8112
_cell_measurement_temperature    172.8
_cell_measurement_theta_max      29.3370
_cell_measurement_theta_min      3.0433
_cell_volume                     10670.1(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      172.8
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -14.00   74.20   0.3000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       11.9371   38.0000  -90.0000 294

  2 omega  -64.00   37.10   0.3000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       11.9371  -38.0000   90.0000 337
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0134403000
_diffrn_orient_matrix_UB_12      -0.0281334000
_diffrn_orient_matrix_UB_13      0.0143535000
_diffrn_orient_matrix_UB_21      0.0020684000
_diffrn_orient_matrix_UB_22      0.0485271000
_diffrn_orient_matrix_UB_23      0.0189519000
_diffrn_orient_matrix_UB_31      -0.0108289000
_diffrn_orient_matrix_UB_32      -0.0255150000
_diffrn_orient_matrix_UB_33      0.0202405000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19326
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.222
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       plate
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.089
_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     1227
_refine_ls_number_reflns         19326
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.1211
_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^)+(0.1079P)^2^+39.6328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3073
_refine_ls_wR_factor_ref         0.3265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13950
_reflns_number_total             19326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b06396_si_004.cif
_cod_data_source_block           171129_ler_p5q_c6_tw
_cod_database_code               4515303
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O'
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.963
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.788(3)
 0.212(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C114-O22
 1.12 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C68 \\sim C69 \\sim C68A \\sim C69A: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Others
 Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(1)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B),
 C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C37(H37A,H37B), C39(H39A,H39B),
  C41(H41A,H41B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C59(H59A,
 H59B), C66(H66A,H66B), C70(H70A,H70B), C77(H77A,H77B), C79(H79A,H79B),
 C81(H81A,H81B), C88(H88A,H88B), C90(H90A,H90B), C92(H92A,H92B), C99(H99A,H99B),
  C101(H10D,H10E), C68(H68A,H68B), C68A(H68C,H68D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C13(H13), C21(H21), C24(H24), C32(H32), C35(H35),
 C43(H43), C46(H46), C54(H54), C57(H57), C61(H61), C64(H64), C72(H72), C75(H75),
  C83(H83), C86(H86), C94(H94), C97(H97)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C49(H49A,H49B,H49C), C51(H51A,
 H51B,H51C), C67(H67A,H67B,H67C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C),
 C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C100(H10A,H10B,H10C), C102(H10F,H10G,
 H10H), C69(H69A,H69B,H69C), C69A(H69D,H69E,H69F)
;
_shelx_res_checksum              37212
_shelx_hkl_checksum              10355
_olex2_submission_special_instructions 'No special instructions were received'