Expression of anti-Kasha's emission from amino benzothiadiazole and its utilization for fluorescent chemosensors and organic light emitting materials
Peng, Zhixing; Wang, Zaibin; Huang, Zongwei; Liu, Shaojie; Lu, Ping; Wang, Yanguang; Journal of Materials Chemistry C 6 (2018) 7864–; doi:10.1039/C8TC02416B

data_7237360
_publ_section_title
;
 Expression of anti-Kasha's emission from amino benzothiadiazole and its
 utilization for fluorescent chemosensors and organic light emitting
 materials
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7864
_journal_paper_doi               10.1039/C8TC02416B
_journal_volume                  6
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C19 H15 N3 O S'
_chemical_formula_sum            'C19 H15 N3 O S'
_chemical_formula_weight         333.40
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-12-29 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.462(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3135(14)
_cell_length_b                   14.6015(13)
_cell_length_c                   15.5923(11)
_cell_measurement_reflns_used    3181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3158
_cell_measurement_theta_min      3.0861
_cell_volume                     3193.8(5)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_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  -62.00   31.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -38.0000   30.0000 93

  2 omega  -15.00   89.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000 -180.0000 104
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0068413000
_diffrn_orient_matrix_UB_12      -0.0457980000
_diffrn_orient_matrix_UB_13      -0.0126374000
_diffrn_orient_matrix_UB_21      0.0421272000
_diffrn_orient_matrix_UB_22      0.0133111000
_diffrn_orient_matrix_UB_23      -0.0141561000
_diffrn_orient_matrix_UB_31      0.0271107000
_diffrn_orient_matrix_UB_32      -0.0092101000
_diffrn_orient_matrix_UB_33      0.0423610000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14264
_diffrn_reflns_point_group_measured_fraction_full 0.774
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.092
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87817
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.22(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         9031
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0502P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.489
_reflns_Friedel_fraction_full    0.533
_reflns_Friedel_fraction_max     0.530
_reflns_number_gt                6475
_reflns_number_total             9031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02416b2.cif
_cod_data_source_block           170614_pzx_3_8430_2nd
_cod_database_code               7237360
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'c10 h10 n2 o8 s1'
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.914
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C4(H4), C5(H5), C8(H8), C9(H9A), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), N6(H6), C23(H23), C24(H24), C27(H27),
 C28(H28), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  N9(H9), C42(H42), C43(H43), C46(H46), C47(H47), C49(H49), C50(H50), C53(H53),
 C54(H54), C55(H55), C56(H56), C57(H57), N12(H12A), C61(H61), C62(H62),
 C65(H65), C66(H66), C68(H68), C69(H69), C72(H72), C73(H73), C74(H74), C75(H75),
  C76(H76)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C32(H32A,H32B,H32C), C51(H51A,H51B,H51C), C70(H70A,H70B,
 H70C)
;
_shelx_res_checksum              91340
_shelx_hkl_checksum              31222
_olex2_submission_special_instructions 'No special instructions were received'