A sensitive AIEE probe for amphiphilic compounds
Palakollu, Veerabhadraiah; Vasu, Anuji K.; Thiruvenkatam, Vijay; Kanvah, Sriram; New J. Chem. 40 (2016) 4588–; doi:10.1039/C5NJ02398J

data_7055414
_publ_section_title
;
 A sensitive AIEE probe for amphiphilic compounds
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              4588
_journal_paper_doi               10.1039/C5NJ02398J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C17 H16 N2 O'
_chemical_formula_weight         264.32
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P -2ac -2n'
_space_group_name_H-M_alt        'P n 21 a'
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-08 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9790(10)
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_cell_length_c                   15.9847(10)
_cell_measurement_reflns_used    2681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2650
_cell_measurement_theta_min      2.3880
_cell_volume                     2807.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_number            6681
_diffrn_reflns_point_group_measured_fraction_full 0.711
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_diffrn_reflns_theta_full        65.970
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_diffrn_reflns_theta_min         3.798
_exptl_absorpt_coefficient_mu    0.624
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.301
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.3(5)
_refine_ls_extinction_coef       0.0052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1407
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_reflns_Friedel_fraction_full    0.396
_reflns_Friedel_fraction_max     0.396
_reflns_number_gt                3111
_reflns_number_total             3479
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7055414.cif.'
_cod_database_code               7055414
_shelx_shelxl_version_number     2014/7
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