Twisted Cyanines: A Non-Planar Fluorogenic Dye with Superior Photostability and its Use in a Protein-Based Fluoromodule
Nathaniel I. Shank; Ha H. Pham; Alan S. Waggoner; Bruce A. Armitage; Journal of the American Chemical Society 135 (2013) 242–251; doi:10.1021/ja308629w

data_4119153
_publ_section_title
;
 Twisted Cyanines: A Non-Planar Fluorogenic Dye with Superior
 Photostability and its Use in a Protein-Based Fluoromodule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              242
_journal_page_last               251
_journal_paper_doi               10.1021/ja308629w
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C20 H18 Cl3 I N2 S'
_chemical_formula_weight         551.67
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.5960(10)
_cell_angle_beta                 81.3600(10)
_cell_angle_gamma                82.2010(10)
_cell_formula_units_Z            8
_cell_length_a                   13.7602(4)
_cell_length_b                   17.3137(5)
_cell_length_c                   20.1132(6)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.96
_cell_measurement_theta_min      2.33
_cell_volume                     4475.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         IMuS
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15911
_diffrn_reflns_theta_full        68.34
_diffrn_reflns_theta_max         68.34
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    15.471
_exptl_absorpt_correction_T_max  0.3708
_exptl_absorpt_correction_T_min  0.1320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         4.345
_refine_diff_density_min         -3.178
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         15911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+42.8546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                14846
_reflns_number_total             15911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308629w_si_002.cif
_cod_data_source_block           shank3_0m-sr
_cod_database_code               4119153