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_4515304
_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, C3 O'
_chemical_formula_sum            'C54 H60 O11'
_chemical_formula_weight         885.02
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.041(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6097(12)
_cell_length_b                   18.0867(11)
_cell_length_c                   21.2266(14)
_cell_measurement_reflns_used    3850
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3807
_cell_measurement_theta_min      3.0957
_cell_volume                     5204.8(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
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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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      150.0
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -13.00   72.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371   41.0000  -48.0000 85

  2 omega  -13.00   68.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371   38.0000 -120.0000 81

  3 omega  -23.00   35.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371   86.0000  147.0000 58
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0498644000
_diffrn_orient_matrix_UB_12      0.0115189000
_diffrn_orient_matrix_UB_13      -0.0006145000
_diffrn_orient_matrix_UB_21      -0.0035816000
_diffrn_orient_matrix_UB_22      -0.0167271000
_diffrn_orient_matrix_UB_23      0.0299532000
_diffrn_orient_matrix_UB_31      0.0153255000
_diffrn_orient_matrix_UB_32      0.0335668000
_diffrn_orient_matrix_UB_33      0.0151054000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25442
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.102
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96244
_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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0802
_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^)+(0.1420P)^2^+0.1885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4406
_reflns_number_total             9509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b06396_si_002.cif
_cod_data_source_block           171109_ler_p5q_c3
_cod_database_code               4515304
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O'
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.973
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C30(H30A,H30B), C19(H19A,H19B), C26(H26A,H26B), C41(H41A,H41B),
 C1(H1A,H1B), C15(H15A,H15B), C50(H50A,H50B), C37(H37A,H37B), C28(H28A,H28B),
 C39(H39A,H39B), C48(H48A,H48B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C11(H11), C47(H47), C4(H4), C36(H36), C14(H14), C44(H44),
 C33(H33), C7(H7)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C51(H51A,H51B,
 H51C), C16(H16A,H16B,H16C), C40(H40A,H40B,H40C), C49(H49A,H49B,H49C), C18(H18A,
 H18B,H18C)
;
_shelx_res_checksum              90181
_shelx_hkl_checksum              57274
_olex2_submission_special_instructions 'No special instructions were received'