Optimization of Pentadentate Bispidines as Bifunctional Chelators for 64Cu Positron Emission Tomography (PET)
Peter Comba; Sebastian Hunoldt; Michael Morgen; Jens Pietzsch; Holger Stephan; Hubert Wadepohl; Inorganic Chemistry 52 (2013) 8131–8143; doi:10.1021/ic4008685

data_4335482
_publ_section_title
;
 Optimization of Pentadentate Bispidines as Bifunctional Chelators for
 64Cu Positron Emission Tomography (PET)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8131
_journal_page_last               8143
_journal_paper_doi               10.1021/ic4008685
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C31 H39 N5 O10'
_chemical_formula_weight         641.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_atom_sites_solution_secondary   difmap
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_audit_update_record             'Fri Oct 26 14:51:58 CEST 2012'
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
SAINT 8.x (Bruker AXS, 1997-2011). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
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'encif (Wadepohl, 2012); encifer 1.4 (CCDC, 2011)'
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_diffrn_ambient_environment      'perfluoro polyether oil'
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_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
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;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+2.9494P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8098
_reflns_number_total             10376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic4008685_si_002_2.cif
_cod_data_source_block           co_mimo68a
_cod_original_cell_volume        5952(4)
_cod_database_code               4335482
_audit_block_refno               1589
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2012-6
_shelx_res_checksum              8564