Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.
Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min; Physical chemistry chemical physics : PCCP 21 (2019) 1399–1407; doi:10.1039/c8cp06613b

data_7232008
_publ_section_title
;
 Position- and region-isomerized derivatives of a V-shaped fluorophore:
 the unique solution-state dual emission and the unusual force-induced
 solid-state turn-on emission.
;
_journal_issue                   3
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              1399
_journal_page_last               1407
_journal_paper_doi               10.1039/c8cp06613b
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C27 H22 N2 S'
_chemical_formula_sum            'C27 H22 N2 S'
_chemical_formula_weight         406.52
_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'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-07
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Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
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_audit_update_record
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2018-05-21 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.753(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.697(4)
_cell_length_b                   11.1157(11)
_cell_length_c                   9.2068(8)
_cell_measurement_reflns_used    2632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3412
_cell_measurement_theta_min      3.1569
_cell_volume                     4258.1(7)
_computing_cell_refinement
;
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_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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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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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   22.00   70.00   0.7500  130.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371 -130.0000  142.0000 64

  2 omega  -69.00   87.00   0.7500  130.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9371    0.0000   60.0000 208
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      -0.0020439000
_diffrn_orient_matrix_UB_13      -0.0068781000
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_diffrn_orient_matrix_UB_22      0.0591261000
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_diffrn_orient_matrix_UB_31      0.0005805000
_diffrn_orient_matrix_UB_32      -0.0239312000
_diffrn_orient_matrix_UB_33      -0.0711810000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_min       -38
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_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18819
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.163
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
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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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
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_exptl_crystal_F_000             1712
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4103
_reflns_number_total             7765
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           180504_xm0425_2
_cod_depositor_comments
'Adding full bibliography for 7232004--7232008.cif.'
_cod_database_code               7232008
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O'
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.922
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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),
 C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
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 C39(H39), C42(H42), C43(H43), C44(H44), C46(H46), C48(H48), C49(H49), C51(H51),
  C52(H52)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C)
;
_shelx_res_checksum              27703
_olex2_submission_special_instructions 'No special instructions were received'