Challenges in chelating positron emitting copper isotopes: tailored synthesis of unsymmetric chelators to form ultra stable complexes.
Silversides, Jon D.; Smith, Rachel; Archibald, Stephen J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6289–6297; doi:10.1039/c0dt01395a

data_7015246
_publ_section_title
;
 Challenges in chelating positron emitting copper isotopes: tailored
 synthesis of unsymmetric chelators to form ultra stable complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6289
_journal_page_last               6297
_journal_paper_doi               10.1039/c0dt01395a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C21.5 H40.5 Br N4 O2.5'
_chemical_formula_weight         474.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.15(2)
_cell_angle_beta                 87.27(3)
_cell_angle_gamma                81.51(3)
_cell_formula_units_Z            2
_cell_length_a                   9.426(3)
_cell_length_b                   11.423(4)
_cell_length_c                   12.534(5)
_cell_measurement_reflns_used    6198
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.75
_cell_volume                     1190.6(8)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP III (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-II image plate'
_diffrn_measurement_method
'\w scans, 134 frames at 3\% intervals, exposure time 8 minutes'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_sigmaI/netI    0.1438
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26864
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             505
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6939
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.2412
_refine_ls_R_factor_gt           0.1073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2958
_refine_ls_wR_factor_ref         0.3685
_reflns_number_gt                2264
_reflns_number_total             6939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01395a.txt
_cod_data_source_block           sja23_05
_cod_original_cell_volume        1190.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21.50 H40.50 Br N4 O2.50'
_cod_database_code               7015246