Adaptive chirality of achiral tetraphenylethene-based tetracationic cyclophanes with dual responses of fluorescence and circular dichroism in water.
Zhang, Haiyang; Cheng, Lin; Nian, Hao; Du, Jiang; Chen, Tao; Cao, Liping; Chemical communications (Cambridge, England) 57 (2021) 3135–3138; doi:10.1039/d1cc00303h

data_7127976
_publ_section_title
;
 Adaptive chirality of achiral tetraphenylethene-based tetracationic
 cyclophanes with dual responses of fluorescence and circular dichroism in
 water.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3135
_journal_page_last               3138
_journal_paper_doi               10.1039/d1cc00303h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '4(F6 P), C88 H68 N4, 5(C2 H3 N)'
_chemical_formula_sum            'C98 H83 F24 N9 P4'
_chemical_formula_weight         1966.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc26vsc7
_audit_creation_date             2020-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-21 deposited with the CCDC.	2021-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.443(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.092(3)
_cell_length_b                   20.054(3)
_cell_length_c                   42.684(6)
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.84
_cell_measurement_theta_min      3.04
_cell_volume                     18751(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            396547
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.999
_diffrn_reflns_theta_max         52.999
_diffrn_reflns_theta_min         2.121
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption 
correction. wR2(int) was 0.1118 before and 0.0725 after 
correction. The Ratio of minimum to maximum transmission 
is 0.7802. The \l/2 correction factor is not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             8080
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2404
_refine_ls_number_reflns         33096
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0832
_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^)+(0.1771P)^2^+11.6576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25994
_reflns_number_total             33096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00303h2.cif
_cod_data_source_block           T21PF6
_cod_depositor_comments          'Adding full bibliography for 7127976.cif.'
_cod_original_cell_volume        18751(4)
_cod_database_code               7127976
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.819
_shelx_estimated_absorpt_t_min   0.745
_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. Restrained distances
 N07B-C07E = N07A-C07E
 1.1 with sigma of 0.02
 C07E-C07C = C07E-C07B
 1.5 with sigma of 0.02
 N07A-C07E \\sim N07B-C07E
 with sigma of 0.02
 C07B-C07E \\sim C07C-C07E
 with sigma of 0.02
 P008-F00A \\sim P008-F0AA
 with sigma of 0.02
 P008-F00K \\sim P008-F1AA
 with sigma of 0.02
 P008-F00M \\sim P008-F2AA
 with sigma of 0.02
 P008-F00R \\sim P008-F00S
 with sigma of 0.02
 P008-F01U \\sim P008-F01V
 with sigma of 0.02
 P008-F03D \\sim P008-F03E
 with sigma of 0.02
 P008-F03E \\sim P008-F1AA \\sim P008-F01V \\sim P008-F2AA \\sim P008-F00S
\\sim P008-F0AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N07A \\sim C07B \\sim C07E \\sim N07B \\sim C07C: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
P008 \\sim F00A \\sim F00K \\sim F00M \\sim F00R \\sim F01U \\sim F03D \\sim
F0AA \\sim F1AA \\sim F2AA \\sim F00S \\sim F01V \\sim F03E: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N07A, C07B, C07E, N07B, C07C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P008, F00A, F00K, F00M, F00R, F01U, F03D, F0AA, F1AA, F2AA, F00S, F01V, F03E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N07B)=Sof(C07C)=Sof(H07D)=Sof(H07E)=Sof(H07F)=1-FVAR(1)
 Sof(N07A)=Sof(C07B)=Sof(H07A)=Sof(H07B)=Sof(H07C)=FVAR(1)
 Sof(F0AA)=Sof(F1AA)=Sof(F2AA)=Sof(F00S)=Sof(F01V)=Sof(F03E)=1-FVAR(2)
 Sof(F00A)=Sof(F00K)=Sof(F00M)=Sof(F00R)=Sof(F01U)=Sof(F03D)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C046(H04G,H04J), C04O(H04A,H04F), C05F(H05F,H05H), C05S(H05B,H05E), C065(H06F,
 H06H), C068(H06A,H06B), C06C(H06J,H06K), C06K(H06D,H06E)
6.b Aromatic/amide H refined with riding coordinates:
 C019(H019), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01L(H01L), C01T(H01T), C01V(H01V), C01W(H01W), C022(H022), C024(H024),
 C026(H026), C027(H027), C02A(H02A), C02F(H02F), C02H(H02H), C02J(H02J),
 C02L(H02L), C02M(H02M), C02O(H02O), C02P(H02P), C02U(H02U), C02V(H02V),
 C02W(H02W), C02Z(H02Z), C031(H031), C032(H032), C034(H034), C036(H036),
 C037(H037), C039(H039), C03C(H03C), C03E(H03E), C03F(H03F), C03G(H03G),
 C03H(H03H), C03I(H03I), C03K(H03K), C03M(H03M), C03N(H03N), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03S(H03S), C03W(H03W), C03X(H03X), C03Z(H03Z),
 C040(H040), C042(H042), C043(H043), C044(H044), C045(H045), C048(H048),
 C049(H049), C04B(H04B), C04C(H04C), C04D(H04D), C04E(H04E), C04H(H04H),
 C04I(H04I), C04J(H04M), C04K(H04K), C04L(H04L), C04N(H04N), C04P(H04P),
 C04Q(H04Q), C04R(H04R), C04T(H04T), C04U(H04U), C04V(H04V), C04W(H04W),
 C04X(H04X), C04Y(H04Y), C04Z(H04Z), C051(H051), C052(H052), C054(H054),
 C055(H055), C057(H057), C058(H058), C059(H059), C05A(H05A), C05B(H05I),
 C05C(H05C), C05D(H05D), C05G(H05G), C05H(H05M), C05I(H05N), C05J(H05J),
 C05K(H05K), C05L(H05L), C05O(H05O), C05P(H05P), C05Q(H05Q), C05R(H05R),
 C05T(H05T), C05U(H05U), C05V(H05V), C05W(H05W), C05X(H05X), C05Y(H05Y),
 C062(H062), C064(H064), C067(H067), C069(H069), C06A(H06C), C06B(H06I),
 C06G(H06G), C06L(H06L), C06M(H06M), C06N(H06N), C06R(H06R), C06S(H06S),
 C06T(H06T), C06U(H06U), C06W(H06W), C06Z(H06Z), C070(H070), C075(H075)
6.c Idealised Me refined as rotating group:
 C073(H07P,H07Q,H07R), C074(H07M,H07N,H07O), C076(H07G,H07H,H07I), C078(H07J,
 H07K,H07L), C079(H07S,H07T,H07U), C07B(H07A,H07B,H07C), C07C(H07D,H07E,H07F)
;
_shelx_res_checksum              59721
_shelx_fab_checksum              18022
_olex2_submission_special_instructions 'No special instructions were received'