The Fixed Propeller-Like Conformation of Tetraphenylethylene that Reveals Aggregation-Induced Emission Effect, Chiral Recognition, and Enhanced Chiroptical Property.
Xiong, Jia-Bin; Feng, Hai-Tao; Sun, Jian-Ping; Xie, Wen-Zhao; Yang, Dong; Liu, Minghua; Zheng, Yan-Song; Journal of the American Chemical Society 138 (2016) 11469–11472; doi:10.1021/jacs.6b07087

data_4130817
_publ_section_title
;
 The Fixed Propeller-Like Conformation of Tetraphenylethylene that Reveals
 Aggregation-Induced Emission Effect, Chiral Recognition, and Enhanced
 Chiroptical Property.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11469
_journal_page_last               11472
_journal_paper_doi               10.1021/jacs.6b07087
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C58 H44 O8, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H48 Cl4 O8'
_chemical_formula_weight         1038.78
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 133.563(12)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   43.667(3)
_cell_length_b                   14.9611(6)
_cell_length_c                   31.555(2)
_cell_measurement_reflns_used    18433
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     14938(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9830
	          2theta: -15.0753
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9830
	          2theta: -15.0753
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9830
	          2theta: -15.0753
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.072379
_diffrn_orient_matrix_UB_12      0.015285
_diffrn_orient_matrix_UB_13      0.000280
_diffrn_orient_matrix_UB_21      -0.012145
_diffrn_orient_matrix_UB_22      -0.010429
_diffrn_orient_matrix_UB_23      -0.042913
_diffrn_orient_matrix_UB_31      -0.021295
_diffrn_orient_matrix_UB_32      0.038047
_diffrn_orient_matrix_UB_33      -0.003397
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            94059
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         3.009
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6480
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         17141
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0519P)^2^+25.8674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14039
_reflns_number_total             17141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07087_si_004.cif
_cod_data_source_block           m20160525e1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4130817
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C91-Cl5 = C91-Cl6 = C91'-Cl5' = C91'-Cl6'
 1.78 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(Cl5')
\\sim Ueq, Uanis(Cl6') \\sim Ueq, Uanis(C91') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(Cl5')=Sof(Cl6')=Sof(C91')=Sof(H91C)=Sof(H91D)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C91)=Sof(H91A)=Sof(H91B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B), C29(H29A,H29B), C37(H37A,H37B),
 C44(H44A,H44B), C51(H51A,H51B), C58(H58A,H58B), C66(H66A,H66B), C70(H70A,H70B),
  C78(H78A,H78B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,
 H91B), C91'(H91C,H91D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C32(H32), C33(H33),
  C35(H35), C39(H39), C40(H40), C42(H42), C43(H43), C46(H46), C47(H47),
 C49(H49), C53(H53), C54(H54), C56(H56), C57(H57), C61(H61), C64(H64), C65(H65),
  C67(H67), C69(H69), C72(H72), C74(H74), C75(H75), C80(H80), C81(H81),
 C83(H83), C84(H84), C85(H85), C87(H87)
;
_shelx_res_checksum              58575
_shelx_hkl_checksum              62806
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'