#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/72/7117288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117288
loop_
_publ_author_name
'Meng Zhang'
'Xianpeng Yin'
'Tian Tian'
'Yun Liang'
'Weina Li'
'Yue Lan'
'Jian Li'
'Meimei Zhou'
'Yong Ju'
'Guangtao Li'
_publ_section_title
;
 AIE-induced fluorescent vesicles containing amphiphilic binding pockets
 and the FRET triggered by host-guest chemistry
;
_journal_name_full               Chem.Commun.
_journal_page_first              10210
_journal_paper_doi               10.1039/C5cc02377G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C28 H24 O2'
_chemical_formula_weight         392.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccnx1bx
_audit_creation_method           SHELXL-97
_audit_update_record
;
2006-10-02 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.993(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6751(12)
_cell_length_b                   10.2214(12)
_cell_length_c                   10.6522(13)
_cell_measurement_reflns_used    3287
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.68
_cell_volume                     1045.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.889
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.1474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2264
_reflns_number_total             2622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02377g2.cif
_cod_data_source_block           dye_1
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7117288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.02197(15) 0.33197(15) 0.37061(16) 0.0271(4) Uani 1 1 d . . .
O2 O 1.02288(16) 0.90601(16) 0.15107(18) 0.0325(4) Uani 1 1 d . . .
C1 C 0.4314(2) 0.6160(2) 0.2166(2) 0.0203(4) Uani 1 1 d . . .
C2 C 0.5558(2) 0.6294(2) 0.2876(2) 0.0220(5) Uani 1 1 d . . .
C11 C 0.3158(2) 0.5372(2) 0.2622(2) 0.0205(4) Uani 1 1 d . . .
C12 C 0.1872(2) 0.5951(2) 0.2682(2) 0.0216(4) Uani 1 1 d . . .
H12A H 0.1747 0.6848 0.2460 0.026 Uiso 1 1 calc R . .
C13 C 0.0772(2) 0.5258(2) 0.3055(2) 0.0210(4) Uani 1 1 d . . .
H13A H -0.0092 0.5682 0.3114 0.025 Uiso 1 1 calc R . .
C14 C 0.0931(2) 0.3929(2) 0.3346(2) 0.0202(4) Uani 1 1 d . . .
C15 C 0.2198(2) 0.3318(2) 0.3263(2) 0.0203(4) Uani 1 1 d . . .
H15A H 0.2308 0.2411 0.3441 0.024 Uiso 1 1 calc R . .
C16 C 0.3306(2) 0.4047(2) 0.2916(2) 0.0217(4) Uani 1 1 d . . .
H16A H 0.4179 0.3633 0.2879 0.026 Uiso 1 1 calc R . .
C17 C -0.0135(2) 0.1946(2) 0.3920(2) 0.0275(5) Uani 1 1 d . . .
H17A H -0.1027 0.1626 0.4147 0.041 Uiso 1 1 calc R . .
H17B H 0.0603 0.1761 0.4612 0.041 Uiso 1 1 calc R . .
H17C H 0.0078 0.1505 0.3150 0.041 Uiso 1 1 calc R . .
C21 C 0.6783(2) 0.6985(2) 0.2442(2) 0.0203(4) Uani 1 1 d . . .
C22 C 0.7534(2) 0.7858(2) 0.3275(2) 0.0228(5) Uani 1 1 d . . .
H22A H 0.7251 0.7997 0.4087 0.027 Uiso 1 1 calc R . .
C23 C 0.8675(2) 0.8522(2) 0.2945(2) 0.0240(5) Uani 1 1 d . . .
H23A H 0.9171 0.9107 0.3530 0.029 Uiso 1 1 calc R . .
C24 C 0.9101(2) 0.8341(2) 0.1763(2) 0.0233(5) Uani 1 1 d . . .
C25 C 0.8392(2) 0.7467(2) 0.0920(2) 0.0242(5) Uani 1 1 d . . .
H25A H 0.8682 0.7330 0.0110 0.029 Uiso 1 1 calc R . .
C26 C 0.7250(2) 0.6794(2) 0.1274(2) 0.0233(5) Uani 1 1 d . . .
H26A H 0.6777 0.6187 0.0699 0.028 Uiso 1 1 calc R . .
C27 C 1.0628(3) 0.8973(3) 0.0266(3) 0.0389(7) Uani 1 1 d . . .
H27A H 1.1412 0.9564 0.0194 0.058 Uiso 1 1 calc R . .
H27B H 0.9840 0.9222 -0.0354 0.058 Uiso 1 1 calc R . .
H27C H 1.0906 0.8072 0.0104 0.058 Uiso 1 1 calc R . .
C31 C 0.3973(2) 0.6715(2) 0.0873(2) 0.0202(5) Uani 1 1 d . . .
C32 C 0.4370(2) 0.7964(2) 0.0523(2) 0.0222(5) Uani 1 1 d . . .
H32A H 0.4871 0.8518 0.1134 0.027 Uiso 1 1 calc R . .
C33 C 0.4041(2) 0.8401(2) -0.0702(2) 0.0262(5) Uani 1 1 d . . .
H33A H 0.4335 0.9246 -0.0928 0.031 Uiso 1 1 calc R . .
C34 C 0.3289(3) 0.7628(2) -0.1606(2) 0.0291(5) Uani 1 1 d . . .
H34A H 0.3063 0.7938 -0.2447 0.035 Uiso 1 1 calc R . .
C35 C 0.2868(2) 0.6389(2) -0.1267(2) 0.0279(5) Uani 1 1 d . . .
H35A H 0.2350 0.5847 -0.1878 0.034 Uiso 1 1 calc R . .
C36 C 0.3203(2) 0.5944(2) -0.0042(2) 0.0226(5) Uani 1 1 d . . .
H36A H 0.2903 0.5099 0.0181 0.027 Uiso 1 1 calc R . .
C41 C 0.5835(2) 0.5737(2) 0.4185(2) 0.0202(4) Uani 1 1 d . . .
C42 C 0.7009(2) 0.4943(2) 0.4467(2) 0.0217(5) Uani 1 1 d . . .
H42A H 0.7600 0.4775 0.3836 0.026 Uiso 1 1 calc R . .
C43 C 0.7315(2) 0.4400(2) 0.5660(2) 0.0282(5) Uani 1 1 d . . .
H43A H 0.8108 0.3852 0.5839 0.034 Uiso 1 1 calc R . .
C44 C 0.6475(3) 0.4653(3) 0.6592(3) 0.0330(6) Uani 1 1 d . . .
H44A H 0.6684 0.4277 0.7409 0.040 Uiso 1 1 calc R . .
C45 C 0.5324(3) 0.5460(3) 0.6325(2) 0.0327(6) Uani 1 1 d . . .
H45A H 0.4752 0.5647 0.6966 0.039 Uiso 1 1 calc R . .
C46 C 0.5003(2) 0.5992(2) 0.5136(2) 0.0251(5) Uani 1 1 d . . .
H46A H 0.4207 0.6537 0.4964 0.030 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jp073147m 2007
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C14 O1 C17 117.38(18) . .
C24 O2 C27 117.4(2) . .
C2 C1 C31 124.19(19) . .
C2 C1 C11 121.42(19) . .
C31 C1 C11 114.35(18) . .
C1 C2 C21 124.1(2) . .
C1 C2 C41 121.93(19) . .
C21 C2 C41 113.97(18) . .
C12 C11 C16 118.22(19) . .
C12 C11 C1 119.53(18) . .
C16 C11 C1 122.14(19) . .
C13 C12 C11 121.57(19) . .
C12 C13 C14 119.7(2) . .
O1 C14 C15 124.58(18) . .
O1 C14 C13 115.58(19) . .
C15 C14 C13 119.8(2) . .
C14 C15 C16 119.41(19) . .
C15 C16 C11 121.23(19) . .
C26 C21 C22 117.2(2) . .
C26 C21 C2 124.4(2) . .
C22 C21 C2 118.3(2) . .
C23 C22 C21 121.6(2) . .
C22 C23 C24 120.1(2) . .
O2 C24 C23 116.0(2) . .
O2 C24 C25 124.2(2) . .
C23 C24 C25 119.8(2) . .
C24 C25 C26 119.3(2) . .
C21 C26 C25 122.0(2) . .
C36 C31 C32 118.0(2) . .
C36 C31 C1 118.05(19) . .
C32 C31 C1 123.9(2) . .
C33 C32 C31 120.6(2) . .
C32 C33 C34 121.0(2) . .
C33 C34 C35 119.0(2) . .
C36 C35 C34 120.2(2) . .
C35 C36 C31 121.1(2) . .
C46 C41 C42 118.6(2) . .
C46 C41 C2 123.4(2) . .
C42 C41 C2 117.98(19) . .
C43 C42 C41 120.5(2) . .
C44 C43 C42 120.3(2) . .
C43 C44 C45 119.4(2) . .
C46 C45 C44 120.6(2) . .
C45 C46 C41 120.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C14 1.371(2) .
O1 C17 1.423(3) .
O2 C24 1.369(3) .
O2 C27 1.428(3) .
C1 C2 1.348(3) .
C1 C31 1.489(3) .
C1 C11 1.505(3) .
C2 C21 1.500(3) .
C2 C41 1.500(3) .
C11 C12 1.386(3) .
C11 C16 1.394(3) .
C12 C13 1.377(3) .
C13 C14 1.398(3) .
C14 C15 1.388(3) .
C15 C16 1.392(3) .
C21 C26 1.389(3) .
C21 C22 1.398(3) .
C22 C23 1.377(3) .
C23 C24 1.384(3) .
C24 C25 1.387(3) .
C25 C26 1.391(3) .
C31 C36 1.396(3) .
C31 C32 1.397(3) .
C32 C33 1.379(3) .
C33 C34 1.383(3) .
C34 C35 1.391(4) .
C35 C36 1.382(3) .
C41 C46 1.394(3) .
C41 C42 1.398(3) .
C42 C43 1.385(3) .
C43 C44 1.382(4) .
C44 C45 1.388(4) .
C45 C46 1.378(3) .
