Control of On-Off or Off-On Fluorescent and Optical [Cu2+] and [Hg2+] Responses via Formal Me/H Substitution in Fully Characterized Thienyl "Scorpionate"-like BODIPY Systems
Kibong Kim; Shin Hei Choi; June Jeon; Hyosun Lee; Jung Oh Huh; Jaeduk Yoo; Jong Taek Kim; Chang-Hee Lee; Yoon Sup Lee; David G. Churchill; Inorganic Chemistry 50 (2011) 5351–5360; doi:10.1021/ic101681h

data_4325360
_publ_section_title
;
 Control of On-Off or Off-On Fluorescent and Optical [Cu2+] and [Hg2+]
 Responses via Formal Me/H Substitution in Fully Characterized Thienyl
 "Scorpionate"-like BODIPY Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5351
_journal_page_last               5360
_journal_paper_doi               10.1021/ic101681h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C27 H19 B S3 n2'
_chemical_formula_weight         478.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 95.135(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5287(6)
_cell_length_b                   9.1106(7)
_cell_length_c                   30.020(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2323.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13759
_diffrn_reflns_theta_full        22.22
_diffrn_reflns_theta_max         22.22
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.338
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             992
_refine_diff_density_max         1.573
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.002(2)
_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     299
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          3.324
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1904P)^2^+5.1795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.3012
_reflns_number_gt                1912
_reflns_number_total             2908
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic101681h_si_003.cif
_cod_data_source_block           chu04-01
_cod_original_formula_sum        'C27 H19 B n2 S3'
_cod_database_code               4325360