Tricolor Emission of a Fluorescent Heteroditopic Ligand over a Concentration Gradient of Zinc(II) Ions
Kesavapillai Sreenath; Ronald J. Clark; Lei Zhu; Journal of Organic Chemistry 77 (2012) 8268–8279; doi:10.1021/jo3016659

data_4027531
_publ_section_title
;
 Tricolor Emission of a Fluorescent Heteroditopic Ligand over a
 Concentration Gradient of Zinc(II) Ions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8268
_journal_page_last               8279
_journal_paper_doi               10.1021/jo3016659
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C42 H40 Br N7 O2'
_chemical_formula_sum            'C42 H40 Br N7 O2'
_chemical_formula_weight         754.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 98.0640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1517(6)
_cell_length_b                   14.9384(8)
_cell_length_c                   24.3639(14)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.45
_cell_volume                     3658.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41466
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8471
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+3.6924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                6536
_reflns_number_total             8471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo3016659_si_002.cif
_cod_data_source_block           zhu157
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4027531