Tunable solid state emission of novel V-shaped fluorophores by subtle structure modification: polymorphism, mechanofluoro-chromism and micro-fabrication
Fu, Hong-Yu; Liu, Xiao-Jing; Xia, Min; RSC Adv. 7 (2017) 50720–; doi:10.1039/C7RA10432D

data_7229456
_publ_section_title
;
 Tunable solid state emission of novel V-shaped fluorophores by subtle
 structure modification: polymorphism, mechanofluoro-chromism and
 micro-fabrication
;
_journal_issue                   80
_journal_name_full               'RSC Adv.'
_journal_page_first              50720
_journal_paper_doi               10.1039/C7RA10432D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C23 H20 N2 S'
_chemical_formula_sum            'C23 H20 N2 S'
_chemical_formula_weight         356.47
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
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Olex2 1.2
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2017-05-23 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -38.00   51.25   0.7500    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000 -180.0000 119

  2 omega  -87.00   15.00   0.7500    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000    0.0000 136
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
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_diffrn_orient_matrix_UB_33      -0.0077804000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
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_exptl_crystal_F_000             1504
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     473
_refine_ls_number_reflns         6696
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_refine_ls_R_factor_all          0.0723
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+1.6174P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               7229456
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_chemical_oxdiff_formula         'c10 h10 n2 o8'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25),
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 C38(H38), C40(H40), C41(H41), C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C)
;
_shelx_res_checksum              52938
_olex2_submission_special_instructions 'No special instructions were received'