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_4325359
_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            'C30 H25 B S3 n2'
_chemical_formula_weight         520.51
_chemical_name_systematic
; 
 ? 
;
_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                 115.963(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2235(18)
_cell_length_b                   21.909(2)
_cell_length_c                   16.217(3)
_cell_measurement_temperature    296(2)
_cell_volume                     5501.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18129
_diffrn_reflns_theta_full        23.91
_diffrn_reflns_theta_max         23.91
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.291
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             2176
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          5.271
_refine_ls_shift/su_mean         0.327
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                2500
_reflns_number_total             4262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101681h_si_002.cif
_cod_data_source_block           chu01-01
_cod_original_cell_volume        5502.0(12)
_cod_original_formula_sum        'C30 H25 B n2 S3'
_cod_database_code               4325359