New Fluorescence PET Systems Based on N2S2 Pyridine-Anthracene-Containing Macrocyclic Ligands. Spectrophotometric, Spectrofluorimetric, and Metal Ion Binding Studies
Abel Tamayo; Carlos Lodeiro; Lluis Escriche; Jaume Casabó; Berta Covelo; Pablo González; Inorganic Chemistry 44 (2005) 8105–8115; doi:10.1021/ic050926d

data_4309871
_publ_contact_author_address
; REQUIMTE-CQTB
  Departamento de Qu\'imica
  Faculdade de Ci\^encias e Tecnologia
  Universidade Nova de Lisboa
  2829-516 Monte de Caparica
  Portugal
;
_publ_contact_author_email
;
 lodeiro@dq.fct.unl.pt (CL) & lluis.escriche@uab.es (LE)
;
_publ_contact_author_fax
;
'00 351 21 2948385 (CL) & 00 34 93 5812497 (LE)'
;
_publ_contact_author_name        'Dr. Carlos Lodeiro & Dr. Lluis Escriche'
_publ_contact_author_phone       '00 351 21 2948300 (CL)'
_publ_section_title
;
New Fluorescence PET Systems Based on N2S2 Pyridine-Anthracene-Containing
Macrocyclic Ligands. Spectrophotometric, Spectrofluorimetric, and Metal Ion
Binding Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8105
_journal_page_last               8115
_journal_paper_doi               10.1021/ic050926d
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H30 N2 S2'
_chemical_formula_sum            'C28 H30 N2 S2'
_chemical_formula_weight         458.66
_chemical_name_systematic
;
 7-(9-anthracenylmethyl)-3,11-dithia-7,17-
 diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
;
_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                90.000(5)
_cell_angle_beta                 100.598(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.237(5)
_cell_length_b                   15.088(5)
_cell_length_c                   13.302(5)
_cell_measurement_reflns_used    12173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.65
_cell_measurement_theta_min      4.33
_cell_volume                     2414.1(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et all, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22428
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+1.0867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                4922
_reflns_number_total             5938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050926drom20050608_021110_2.cif
_cod_data_source_block           lan
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309871