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_4339350
_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           2
_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                75.6350(10)
_cell_angle_beta                 71.7000(10)
_cell_angle_gamma                64.2070(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1117(6)
_cell_length_b                   10.1902(6)
_cell_length_c                   13.0217(7)
_cell_measurement_temperature    243(2)
_cell_volume                     1137.19(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8168
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.8991
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.357
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1366P)^2^+1.6345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.2528
_reflns_number_gt                4046
_reflns_number_total             5132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701101j-file006.cif
_cod_data_source_block           fbtts10
_cod_database_code               4339350