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_4115440
_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 H44 N9 O5 S Y 2+, (N O3 1-)2, (H2 O)2.5'
_chemical_formula_sum            'C28 H49 N11 O13.5 S Y'
_chemical_formula_weight         876.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.99(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.912(3)
_cell_length_b                   17.042(3)
_cell_length_c                   24.318(4)
_cell_measurement_reflns_used    28575
_cell_measurement_temperature    103.2
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      2.3
_cell_volume                     7795(2)
_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    'SIR97 (Altomare, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9819
_diffrn_measured_fraction_theta_max 0.9819
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Cu Kalpha'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59475
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.42
_refine_diff_density_min         -1.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.481
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     887
_refine_ls_number_reflns         10373
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[sigma^2^(Fo^2^) + (0.07200(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                7140
_reflns_number_total             11362
_reflns_threshold_expression     F^2^>2.0sigma(F^2^)
_cod_data_source_file            ja0033786_1.cif
_cod_data_source_block           RGK500raplt_Hiroshima_Univ
_cod_original_cell_volume        7794(2)
_cod_original_formula_sum        'C28 H49 N11 O13.50 S Y '
_cod_database_code               4115440