Cross-bridged cyclam derivatives with bis(phosphinate) and phosphinate-phosphonate pendant arms (cb-BPC) as chelators for copper radioisotopes.
Urbanovský, Peter; David, Tomáš; Hlinová, Veronika; Kubíček, Vojtěch; Pietzsch, Hans-Jürgen; Hermann, Petr; Organic & biomolecular chemistry 23 (2025) 699–720; doi:10.1039/d4ob01473a

data_7160229
_publ_section_title
;
 Cross-bridged cyclam derivatives with bis(phosphinate) and
 phosphinate-phosphonate pendant arms (cb-BPC) as chelators for copper
 radioisotopes.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              699
_journal_page_last               720
_journal_paper_doi               10.1039/d4ob01473a
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C8 H11 N O6 P2'
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_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     1120.52(5)
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_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0189
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
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_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.405
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.6389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2458
_reflns_number_total             2559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01473a2.cif
_cod_data_source_block           pno2ppinb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160229.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_res_checksum              36496