Fluorescent pH sensor constructed from a heteroatom-containing luminogen with tunable AIE and ICT characteristics
Yang, Zhiyong; Qin, Wei; Lam, Jacky W. Y.; Chen, Sijie; Sung, Herman H. Y.; Williams, Ian D.; Tang, Ben Zhong; Chemical Science 4 (2013) 3725–; doi:10.1039/c3sc50648g

data_1514789
_publ_section_title
;
 Fluorescent pH sensor constructed from a heteroatom-containing luminogen
 with tunable AIE and ICT characteristics
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3725
_journal_paper_doi               10.1039/c3sc50648g
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C31 H22 N2'
_chemical_formula_sum            'C31 H22 N2'
_chemical_formula_weight         422.51
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-11-22
_audit_creation_method
;
Olex2 1.1-beta
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.72420(10)
_cell_length_b                   17.6641(2)
_cell_length_c                   25.6425(2)
_cell_measurement_reflns_used    11975
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.4716
_cell_measurement_theta_min      4.2573
_cell_volume                     4404.59(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
1 omega 38.00 63.90 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 0.0000 37

2 omega 45.00 72.30 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 90.0000 39

3 omega 21.00 69.30 0.7000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 57.0000 60.0000 69

4 omega -21.00 17.50 0.7000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 57.0000 60.0000 55

5 omega -14.00 75.60 0.7000 3.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -57.0000 -60.0000 128

6 omega 79.00 125.20 0.7000 3.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 105.0000 -57.0000 66

7 omega -3.00 92.90 0.7000 3.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 -125.0000 -90.0000 137

8 omega 62.00 124.30 0.7000 3.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 57.0000 -90.0000 89

9 omega -71.00 -5.90 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 38.0000 120.0000 93

10 omega -139.00 -52.90 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 178.0000 30.0000 123

11 omega 38.00 122.00 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 -90.0000 120

12 omega 38.00 72.30 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 -180.0000 49

13 omega 40.00 70.80 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 120.0000 44

14 omega 84.00 119.00 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -92.0000 0.0000 50

15 omega 40.00 82.70 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -90.0000 61

16 omega 39.00 71.20 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 60.0000 46

17 omega 42.00 76.30 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -111.0000 90.0000 49

18 omega 89.00 177.90 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 25.0000 -30.0000 127

19 omega 38.00 70.20 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -38.0000 150.0000 46

20 omega 41.00 79.50 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -30.0000 55

21 omega 37.00 71.30 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 30.0000 49

22 omega 91.00 178.50 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 60.0000 125

23 omega 59.00 153.50 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 12.0000 60.0000 135

24 omega 43.00 137.50 0.7000 10.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -93.0000 117.0000 135
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0866878000
_diffrn_orient_matrix_UB_12      -0.0683604000
_diffrn_orient_matrix_UB_13      -0.0176036000
_diffrn_orient_matrix_UB_21      0.0613240000
_diffrn_orient_matrix_UB_22      -0.0064344000
_diffrn_orient_matrix_UB_23      0.0552077000
_diffrn_orient_matrix_UB_31      -0.1175410000
_diffrn_orient_matrix_UB_32      -0.0537988000
_diffrn_orient_matrix_UB_33      0.0158597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25386
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         5.01
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.7246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3536
_reflns_number_total             3908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50648g.txt
_cod_data_source_block           zhiy1cult
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pbca
_cod_database_code               1514789
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13