Optimization of the selectivity and rate of copper radioisotope complexation: formation and dissociation kinetic studies of 1,4,8-trimethylcyclam-based ligands with different coordinating pendant arms
Paúrová, Monika; David, Tomáš; Císařová, Ivana; Lubal, Přemysl; Hermann, Petr; Kotek, Jan; New Journal of Chemistry 42 (2018) 11908–; doi:10.1039/C8NJ00419F

data_7057499
_publ_section_title
;
 Optimization of the selectivity and rate of copper radioisotope
 complexation: formation and dissociation kinetic studies of
 1,4,8-trimethylcyclam-based ligands with different coordinating pendant
 arms
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11908
_journal_paper_doi               10.1039/C8NJ00419F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety
'C15 H37 Cu2 N4 O7 P2, Cl O4, 0.5(C3 H6 O), 2(H2 O)'
_chemical_formula_sum            'C16.5 H44 Cl Cu2 N4 O13.5 P2'
_chemical_formula_weight         739.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-07 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
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_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
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_diffrn_reflns_number            34000
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'I\mS micro-focus sealed tube'
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0479
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_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^)+(0.0240P)^2^+10.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4891
_reflns_number_total             5609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00419f2.cif
_cod_data_source_block           cul8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057498--7057501.cif.
;
_cod_database_code               7057499
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              77564