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_7232007
_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_absolute_configuration unk
_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           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-03 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.145(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2955(11)
_cell_length_b                   13.9512(11)
_cell_length_c                   12.4705(14)
_cell_measurement_reflns_used    1996
_cell_measurement_temperature    180
_cell_measurement_theta_max      29.3394
_cell_measurement_theta_min      3.3581
_cell_volume                     2091.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180
_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  -37.00   64.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000  -30.0000 101

  2 omega  -38.00   39.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000 -120.0000 77
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0282468000
_diffrn_orient_matrix_UB_12      -0.0205229000
_diffrn_orient_matrix_UB_13      -0.0384757000
_diffrn_orient_matrix_UB_21      -0.0177205000
_diffrn_orient_matrix_UB_22      0.0385669000
_diffrn_orient_matrix_UB_23      -0.0365237000
_diffrn_orient_matrix_UB_31      0.0487170000
_diffrn_orient_matrix_UB_32      0.0260207000
_diffrn_orient_matrix_UB_33      0.0237637000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8393
_diffrn_reflns_point_group_measured_fraction_full 0.777
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.365
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 1175 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.56(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.492
_reflns_Friedel_fraction_full    0.537
_reflns_Friedel_fraction_max     0.536
_reflns_number_gt                4526
_reflns_number_total             5954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp06613b2.cif
_cod_data_source_block           180124_xiamin_5
_cod_depositor_comments
'Adding full bibliography for 7232004--7232008.cif.'
_cod_database_code               7232007
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O s'
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.922
_reflns_odcompleteness_completeness 99.60
_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. Uiso/Uaniso restraints and constraints
Uanis(N3) = Uanis(N3A)
3. Others
 Sof(S2A)=Sof(N3A)=1-FVAR(1)
 Sof(S2)=Sof(N3)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C24(H24), C12(H12), C21(H21), C22(H22), C9(H9), C25(H25), C39(H39),
 C37(H37), C16(H16), C48(H48), C13(H13), C36(H36), C19(H19), C18(H18), C49(H49),
  C2(H2), C45(H45), C3(H3), C1(H1), C51(H51), C44(H44), C17(H17), C43(H43),
 C46(H46), C40(H40), C52(H52), C4(H4), C30(H30), C29(H29), C31(H31), C28(H28)
4.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              20740
_olex2_submission_special_instructions 'No special instructions were received'