Synthesis and characterization of the tetraazamacrocycle 4,10-dimethyl-1,4,7,10-tetraazacyclododecane-1,7-diacetic acid (H2Me2DO2A) and of its neutral copper(II) complex [Cu(Me2DO2A)]. A new 64Cu-labeled macrocyclic complex for positron emission tomography imaging †
Barbaro, Pierluigi; Bianchini, Claudio; Capannesi, Geraldo; Di Luca, Lorella; Laschi, Franco; Petroni, Debora; Salvadori, Piero A.; Vacca, Alberto; Vizza, Francesco; Journal of the Chemical Society, Dalton Transactions  (2000) 2393–; doi:10.1039/b002441o

data_7009645
_publ_section_title
;
 Synthesis and characterization of the tetraazamacrocycle
 4,10-dimethyl-1,4,7,10-tetraazacyclododecane-1,7-diacetic acid
 (H2Me2DO2A) and of its neutral copper(II) complex [Cu(Me2DO2A)]. A new
 64Cu-labeled macrocyclic complex for positron emission tomography
 imaging&#x200A;&#x2020;
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2393
_journal_paper_doi               10.1039/b002441o
_journal_year                    2000
_chemical_formula_sum            'C14 H26 Cu N4 O4'
_chemical_formula_weight         377.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            16
_cell_length_a                   24.419(5)
_cell_length_b                   31.207(5)
_cell_length_c                   8.475(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6458(4)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1962
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.378
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             3120
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_obs          0.0318
_refine_ls_shift/esd_max         0.243
_refine_ls_shift/esd_mean        0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+1.8971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0864
_refine_ls_wR_factor_obs         0.0835
_reflns_number_observed          1832
_reflns_number_total             1962
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002441o.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+1.8971P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0626P)^2^+1.8971P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2018-03-05
Z value and formula fixed to values more according to usual
chemical conventions and to fix obvious typo.                 miguel
;
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C1456 H26 Cu1 N4 O4'
_cod_database_code               7009645