A Double-Functionalized Cyclen with Carbamoyl and Dansyl Groups (Cyclen = 1,4,7,10-Tetraazacyclododecane): A Selective Fluorescent Probe for Y3+ and La3+
Shin Aoki; Hiroki Kawatani; Teruhiro Goto; Eiichi Kimura; Motoo Shiro; Journal of the American Chemical Society 123 (2001) 1123–1132; doi:10.1021/ja0033786

data_4115441
_publ_contact_author_email       ' ekimura@hiroshima-u.ac.jp '
_publ_contact_author_fax         ' +81-82-257-5324 '
_publ_contact_author_name        ' Eiichi Kimura '
_publ_contact_author_phone       ' +81-82-257-5320'
_publ_section_title
;
 A Double-Functionalized Cyclen with Carbamoyl and Dansyl Groups (Cyclen =
 1,4,7,10-Tetraazacyclododecane): A Selective Fluorescent Probe for Y3+
 and La3+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1123
_journal_page_last               1132
_journal_paper_doi               10.1021/ja0033786
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C28 H45 N9 O5 S Zn 2+, (N O3 1-)2, (H2 O)3'
_chemical_formula_sum            'C28 H51 N11 O14 S Zn'
_chemical_formula_weight         863.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.073(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.361(1)
_cell_length_b                   13.7298(5)
_cell_length_c                   18.5998(6)
_cell_measurement_reflns_used    32211
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     7892.4(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku,1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Kalpha'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.60
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6125
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[sigma^2^(Fo^2^) + (0.01100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                2983
_reflns_number_total             6959
_reflns_threshold_expression     F^2^>2.0sigma(F^2^)
_cod_data_source_file            ja0033786_2.cif
_cod_data_source_block           RGK515raplt_Hiroshima_Univ
_cod_original_cell_volume        7892.3(5)
_cod_original_formula_sum        'C28 H51 N11 O14 S Zn '
_cod_database_code               4115441