Temperature-Responsive Switch Constructed from an Anthracene-Functionalized Pillar[5]arene-Based Host-Guest System.
Bi, Jiahai; Zeng, Xiangfei; Tian, Demei; Li, Haibing; Organic letters 18 (2016) 1092–; doi:10.1021/acs.orglett.6b00097

data_1542713
_publ_section_title
;
 Temperature-Responsive Switch Constructed from an
 Anthracene-Functionalized Pillar[5]arene-Based Host-Guest System.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1092
_journal_paper_doi               10.1021/acs.orglett.6b00097
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C79 H72 N6 O10'
_chemical_formula_sum            'C79 H72 N6 O10'
_chemical_formula_weight         1265.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-02
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.222(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.088(5)
_cell_length_b                   12.3446(17)
_cell_length_c                   34.909(5)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     15678(4)
_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      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            63838
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.522
_diffrn_reflns_theta_min         1.119
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       block
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         16192
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0919P)^2^+9.0474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9063
_reflns_number_total             16192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b00097_si_002.cif
_cod_data_source_block           mo_131104f_0m_sq
_cod_original_cell_volume        15677(4)
_cod_database_code               1542713
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.992
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N1, N2, N3, C45, C58, C60', C61'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Same fragment restrains
{C48, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61} sigma
for 1-2: 0.02, 1-3: 0.04
as
{C48', C49', C50', C51', C52', C53', C54', C55', C56', C57', C58', C59', C60',
C61'}
5. Others
 Sof(H47C)=Sof(H47D)=Sof(C48')=Sof(C49')=Sof(H49')=Sof(C50')=Sof(H50')=
 Sof(C51')=Sof(H51')=Sof(C52')=Sof(H52')=Sof(C53')=Sof(C54')=Sof(H54')=
 Sof(C55')=Sof(C56')=Sof(C57')=Sof(C58')=Sof(H58')=Sof(C59')=Sof(H59')=
 Sof(C60')=Sof(H60')=Sof(C61')=Sof(H61')=1-FVAR(1)
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=
 Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(C56)=
 Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=
 Sof(C57)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C25(H25A,H25B), C34(H34A,H34B), C43(H43A,H43B),
 C44(H44A,H44B), C47(H47A,H47B), C47(H47C,H47D), C62(H62A,H62B), C65(H65A,H65B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C10(H10), C13(H13), C19(H19), C22(H22), C28(H28), C31(H31),
 C37(H37), C40(H40), C46(H46), C64(H64), C67(H67), C68(H68), C69(H69), C70(H70),
  C72(H72), C76(H76), C77(H77), C78(H78), C79(H79), C49(H49), C50(H50),
 C51(H51), C52(H52), C54(H54), C58(H58), C59(H59), C60(H60), C61(H61),
 C49'(H49'), C50'(H50'), C51'(H51'), C52'(H52'), C54'(H54'), C58'(H58'),
 C59'(H59'), C60'(H60'), C61'(H61')
6.c Fitted hexagon refined as free rotating group:
 C48(C49,C50,C51,C52,C53), C55(C56,C58,C59,C60,C61)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C)
;
_shelx_fab_checksum              72882
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'