Control of aggregation-induced emission by DNA hybridization.
Li, Shaoguang; Langenegger, Simon M.; Häner, Robert; Chemical communications (Cambridge, England) 49 (2013) 5835–5837; doi:10.1039/c3cc42706d

data_7112339
_publ_section_title
;
 Control of aggregation-induced emission by DNA hybridization.
;
_journal_issue                   52
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5835
_journal_page_last               5837
_journal_paper_doi               10.1039/c3cc42706d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C34 H28 O2', 0.5(C H2 Cl2)'
_chemical_formula_sum            'C34.5 H29 Cl O2'
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_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
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_cell_length_a                   9.33039(18)
_cell_length_b                   11.2433(4)
_cell_length_c                   13.3555(3)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      1.5479
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0307422
_diffrn_orient_matrix_UB_12      0.0657908
_diffrn_orient_matrix_UB_13      0.0002661
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_diffrn_orient_matrix_UB_22      0.0120718
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_diffrn_orient_matrix_UB_32      -0.0059304
_diffrn_orient_matrix_UB_33      0.0018528
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_number            28043
_diffrn_reflns_theta_full        26.5
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_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.3219
_exptl_crystal_size_mid          0.2118
_exptl_crystal_size_min          0.0524
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.834
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5974
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+0.8897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                4555
_reflns_number_total             5974
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc42706d.txt
_cod_data_source_block           2
_cod_original_cell_volume        1315.72(6)
_cod_original_formula_sum        'C34.50 H29 Cl O2'
_cod_database_code               7112339