One stone, three birds: one AIEgen with three colors for fast differentiation of three pathogens
Zhou, Chengcheng; Jiang, Meijuan; Du, Jian; Bai, Haotian; Shan, Guogang; Kwok, Ryan T. K.; Chau, Joe H. C.; Zhang, Jun; Lam, Jacky W. Y.; Huang, Peng; Tang, Ben Zhong; Chemical Science 11 (2020) 4730–4740; doi:10.1039/D0SC00256A

data_1557790
_publ_section_title
;
 One stone, three birds: one AIEgen with three colors for fast
 differentiation of three pathogens
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              4730
_journal_page_last               4740
_journal_paper_doi               10.1039/D0SC00256A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C43 H39 N2 O2, B F4'
_chemical_formula_sum            'C43 H39 B F4 N2 O2'
_chemical_formula_weight         702.57
_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
_audit_creation_date             2019-03-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-04 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.828(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5020(12)
_cell_length_b                   12.8660(9)
_cell_length_c                   20.3200(19)
_cell_measurement_reflns_used    4988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.677
_cell_measurement_theta_min      2.578
_cell_volume                     3629.0(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36889
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         2.206
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.0914
_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^)+(0.0850P)^2^+0.1200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2689
_reflns_number_total             6272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00256a2.cif
_cod_data_source_block           99
_cod_depositor_comments
;Adding full bibliography for 1557790.cif.

 Adding full bibliography for 1557790.cif.
;
_cod_database_code               1557790
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.985
_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
 N1-C2 = N1-C2A = N1-C3A = N1-C3 = C4A-C3A = C4-C3 = C2A-C1A = C2-C1
 1.48 with sigma of 0.01
 N1-C4
 2.5 with sigma of 0.02
 N1-C4A
 2.5 with sigma of 0.02
 N1-C1A
 2.5 with sigma of 0.02
 N1-C1
 2.5 with sigma of 0.02
 C5-C3A
 2.5 with sigma of 0.02
 C5-C3
 2.5 with sigma of 0.02
 C5-C2A
 2.5 with sigma of 0.02
 C5-C2
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim C2 \\sim C3 \\sim C1 \\sim C4 \\sim C2A \\sim C1A \\sim C3A \\sim C4A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C41 \\sim C42: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C2, C3, C1, C4, C2A, C1A, C3A, C4A, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(2)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(2)
 Fixed X: C4A(-0.25403)
 Fixed Y: C4A(1.389729)
 Fixed Z: C4A(0.200629)
6.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C2(H2A,H2B), C3(H3A,H3B), C2A(H2AA,H2AB),
 C3A(H3AA,H3AB)
6.b Me refined with riding coordinates:
 C43(H43A,H43B,H43C)
6.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C25(H25), C11(H11), C15(H15), C7(H7), C22(H22), C10(H10), C18(H18),
 C16(H16), C21(H21), C19(H19), C36(H36), C6(H6), C40(H40), C31(H31), C30(H30),
 C37(H37), C32(H32), C39(H39), C34(H34), C38(H38), C33(H33)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C1A(H1AA,H1AB,H1AC), C4A(H4AA,H4AB,H4AC)
;
_shelx_res_checksum              36964
_olex2_submission_special_instructions 'No special instructions were received'