π-Extended Dipyrrins Capable of Highly Fluorogenic Complexation with Metal Ions
Mikhail A. Filatov; Artem Y. Lebedev; Sergei N. Mukhin; Sergei A. Vinogradov; Andrei V. Cheprakov; Journal of the American Chemical Society 132 (2010) 9552–9554; doi:10.1021/ja102852v

data_4102665
_publ_contact_author             'Sergei Vinogradov'
_publ_contact_author_email       vinograd@mail.med.upenn.edu
_publ_section_title
;
 \p-Extended Dipyrrins Capable of Highly Fluorogenic Complexation with
 Metal Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9552
_journal_page_last               9554
_journal_paper_doi               10.1021/ja102852v
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C40 H40 N4 O4 Zn'
_chemical_formula_weight         706.13
_chemical_name_common            'bis-(meso-aryldibenzodipyrrin) Zn'
_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                90.00
_cell_angle_beta                 111.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.603(18)
_cell_length_b                   26.57(3)
_cell_length_c                   17.956(18)
_cell_measurement_temperature    296(2)
_cell_volume                     6053(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.627
_diffrn_measured_fraction_theta_max 0.627
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.2428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6101
_diffrn_reflns_theta_full        29.37
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.866
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.599
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.599
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                2117
_reflns_number_total             5238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja102852v_si_002.cif
_cod_data_source_block           Zn(ArDBP)2
_cod_original_cell_volume        6054(12)
_cod_database_code               4102665