Cu2+ colorimetric sensing and fluorescence enhancement and Hg2+ fluorescence diminution in "scorpionate"-like tetrathienyl-substituted boron-dipyrrins.
Choi, Shin Hei; Pang, Keliang; Kim, Kibong; Churchill, David G.; Inorganic chemistry 46 (2007) 10564–10577; doi:10.1021/ic701101j

data_4339352
_publ_section_title
;
 Cu2+ colorimetric sensing and fluorescence enhancement and Hg2+
 fluorescence diminution in &quot;scorpionate&quot;-like
 tetrathienyl-substituted boron-dipyrrins.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10564
_journal_page_last               10577
_journal_paper_doi               10.1021/ic701101j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C25 H17 B N2 S4'
_chemical_formula_weight         484.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.666(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.388(2)
_cell_length_b                   9.059(2)
_cell_length_c                   29.546(8)
_cell_measurement_temperature    243(2)
_cell_volume                     2240.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9419
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9169
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0107(16)
_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   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     358
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.525
_refine_ls_shift/su_mean         0.047
_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          0.1737
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                1804
_reflns_number_total             3767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701101j-file004.cif
_cod_data_source_block           fbttas10
_cod_original_cell_volume        2240.5(10)
_cod_database_code               4339352