An AIE-active hemicyanine fluorogen with stimuli-responsive red/blue emission: extending the pH sensing range by “switch + knob” effect
Chen, Sijie; Liu, Jianzhao; Liu, Yang; Su, Huimin; Hong, Yuning; Jim, Cathy K. W.; Kwok, Ryan T. K.; Zhao, Na; Qin, Wei; Lam, Jacky W. Y.; Wong, Kam Sing; Tang, Ben Zhong; Chemical Science 3 (2012) 1804–; doi:10.1039/c2sc01108e

data_1515148
_publ_section_title
;
 An AIE-active hemicyanine fluorogen with stimuli-responsive red/blue
 emission: extending the pH sensing range by &#x201C;switch + knob&#x201D;
 effect
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              1804
_journal_paper_doi               10.1039/c2sc01108e
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C48 H43 N O3 S, (CCH2)0.1, (C2H5OH)0.9'
_chemical_formula_sum            'C49.9 H48.6 Cl0.2 N O3.9 S'
_chemical_formula_weight         763.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-10-19
_audit_creation_method
;
Olex2 1.1-beta
(compiled Sep 28 2011 20:31:00, GUI svn.r3868)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.794(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1837(12)
_cell_length_b                   9.1091(5)
_cell_length_c                   23.0754(13)
_cell_measurement_reflns_used    1051
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5198
_cell_measurement_theta_min      5.0099
_cell_volume                     3966.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
1 omega 38.00 63.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -90.0000 25

2 omega -17.00 47.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -108.0000 26.0000 64

3 omega -99.00 -18.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -55.0000 125.0000 30.0000 81

4 omega 79.00 127.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 108.0000 153.0000 48

5 omega 26.00 125.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 -120.0000 99

6 omega 41.00 143.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 120.0000 102

7 omega 35.00 134.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 178.0000 30.0000 99

8 omega 38.00 72.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 120.0000 34

9 omega 40.00 71.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 0.0000 31

10 omega 38.00 71.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -30.0000 33

11 omega 37.00 62.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -60.0000 25

12 omega 37.00 69.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -90.0000 32

13 omega 54.00 148.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -30.0000 94
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0150798000
_diffrn_orient_matrix_UB_12      0.1625702000
_diffrn_orient_matrix_UB_13      -0.0182586000
_diffrn_orient_matrix_UB_21      0.0066455000
_diffrn_orient_matrix_UB_22      0.0373033000
_diffrn_orient_matrix_UB_23      0.0669534000
_diffrn_orient_matrix_UB_31      0.0799728000
_diffrn_orient_matrix_UB_32      0.0277406000
_diffrn_orient_matrix_UB_33      0.0169599000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.1412
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12802
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         5.01
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.04
_diffrn_source_target            Cu
_diffrn_source_voltage           50000
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0721
_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
[0.00000+1.00000exp(0.95(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0180P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                3363
_reflns_number_total             6913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc01108e.txt
_cod_data_source_block           jie1cult
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C49.90 H48.60 Cl0.20 N O3.90 S'
_cod_database_code               1515148
_reflns_odcompleteness_completeness 98.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13