A Novel Biomimetic Zinc(II)-Fluorophore, Dansylamidoethyl-Pendant Macrocyclic Tetraamine 1,4,7,10-Tetraazacyclododecane (Cyclen)
Tohru Koike; Tomohiko Watanabe; Shin Aoki; Eiichi Kimura; Motoo Shiro; Journal of the American Chemical Society 118 (1996) 12696–12703; doi:10.1021/ja962527a

data_4117222
_publ_contact_author
;
    Eiichi Kimura
 Department of Medicinal Chemistry, Hiroshima University,
Kasumi 1-2-3, Minami-ku, Hiroshima, 734, Japan
;
_publ_contact_author_email       ' ekimura@ipc.hiroshima-u.ac.jp '
_publ_contact_author_fax         (JP)-82-257-5324
_publ_contact_author_phone       ' (JP)-82-257-5320 '
_publ_section_title
;
 A Novel Biomimetic Zinc(II)-Fluorophore, Dansylamidoethyl-Pendant
 Macrocyclic Tetraamine 1,4,7,10-Tetraazacyclododecane (Cyclen)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12696
_journal_page_last               12703
_journal_paper_doi               10.1021/ja962527a
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source        'Dansylamidoethyl-cyclen Zn'
_chemical_formula_analytical     'C22 H35 Cl N6 O6 S Zn '
_chemical_formula_moiety
;
C22 H35 N6 O2 S Zn 1+, Cl O4 1-
;
_chemical_formula_sum            'C22 H35 Cl N6 O6 S Zn'
_chemical_formula_weight         612.45
_chemical_name_common            ZnL
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             'Mon Jun 10 11:05:47 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.777(3)
_cell_length_b                   12.744(5)
_cell_length_c                   9.092(3)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.7
_cell_volume                     2755.0(15)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02106
_diffrn_orient_matrix_UB_12      0.06536
_diffrn_orient_matrix_UB_13      0.02594
_diffrn_orient_matrix_UB_21      -0.03382
_diffrn_orient_matrix_UB_22      -0.04303
_diffrn_orient_matrix_UB_23      0.02523
_diffrn_orient_matrix_UB_31      0.01347
_diffrn_orient_matrix_UB_32      -0.00587
_diffrn_orient_matrix_UB_33      0.10386
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  filter
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2379
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        -0.52
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.247
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   '\y scans (North, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1280.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.006(3)
_refine_ls_extinction_method
;          
 Zachariasen(1967) type 2 gaussian isotropic
;
_refine_ls_goodness_of_fit_obs   1.311
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2040
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0318
_refine_ls_shift/esd_max         0.0040
_refine_ls_shift/esd_mean        0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00084|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0474
_reflns_number_observed          2040
_reflns_number_total             2379
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja962527a.cif
_cod_data_source_block           C22H35ClN6O6SZn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00084|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00084|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2755(2)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C22 H35 Cl N6 O6 S Zn '
_cod_database_code               4117222