Conformation-controlled emission of AIE luminogen: a tetraphenylethene embedded pillar[5]arene skeleton.
Han, Bin; Zhu, Linpeng; Wang, Xi; Bai, Ming; Jiang, Jianzhuang; Chemical communications (Cambridge, England) 54 (2018) 837–840; doi:10.1039/c7cc08561c

data_7121081
_publ_section_title
;
 Conformation-controlled emission of AIE luminogen: a tetraphenylethene
 embedded pillar[5]arene skeleton.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              837
_journal_page_last               840
_journal_paper_doi               10.1039/c7cc08561c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C69 H82 O11'
_chemical_formula_weight         1087.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-01 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                71.093(6)
_cell_angle_beta                 76.182(5)
_cell_angle_gamma                65.437(6)
_cell_formula_units_Z            2
_cell_length_a                   14.0656(9)
_cell_length_b                   14.8922(10)
_cell_length_c                   17.0774(10)
_cell_measurement_reflns_used    10051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2350
_cell_measurement_theta_min      3.9200
_cell_volume                     3055.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20222
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.628
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         10898
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1335P)^2^+2.2962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                9004
_reflns_number_total             10898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc08561c2.cif
_cod_data_source_block           wang-1-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121081--7121082.cif.
;
_cod_original_cell_volume        3055.3(3)
_cod_database_code               7121081