Field Effects Induce Bathochromic Shifts in Xanthene Dyes
Martha Sibrian-Vazquez; Jorge O. Escobedo; Mark Lowry; Frank R. Fronczek; Robert M. Strongin; Journal of the American Chemical Society 134 (2012) 10502–10508; doi:10.1021/ja302445w

data_4118115
_publ_contact_author_email       ffroncz@lsu.edu
_publ_contact_author_name        'Frank R. Fronczek '
_publ_section_title
;
 Field Effects Induce Bathochromic Shifts in Xanthene Dyes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10502
_journal_page_last               10508
_journal_paper_doi               10.1021/ja302445w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C24 H14 O5'
_chemical_formula_sum            'C24 H14 O5'
_chemical_formula_weight         382.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 114.233(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5457(15)
_cell_length_b                   12.2406(10)
_cell_length_c                   15.4763(14)
_cell_measurement_reflns_used    5100
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      4.3
_cell_volume                     3376.5(5)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa Apex-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13499
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         68.9
_diffrn_reflns_theta_min         4.3
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.19
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+2.2924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.085
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                2667
_reflns_number_total             3070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja302445w_si_002.cif
_cod_data_source_block           MSV02-162F1
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4118115