Dipyridinophane ligands – synthesis and coordination study
Kuncová, Lucie; Lazarová, Jana; Kotek, Jan; Kubíček, Vojtěch; Hermann, Petr; RSC Advances 16 (2026) 18220–18231; doi:10.1039/D6RA00469E

data_7251866
_publ_section_title
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 Dipyridinophane ligands -- synthesis and coordination study
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_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              18220
_journal_page_last               18231
_journal_paper_doi               10.1039/D6RA00469E
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C32 H40 Cu2 N8 O12 P4, 2(C3 H6 O), 10(H2 O)'
_chemical_formula_sum            'C38 H72 Cu2 N8 O24 P4'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2026-03-10 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.577(2)
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_cell_length_c                   11.9217(6)
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_cell_volume                     1362.53(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_min         2.222
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS'
_exptl_absorpt_coefficient_mu    0.985
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_exptl_absorpt_correction_T_min  0.74
_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            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.338
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.9753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6631
_reflns_number_total             6725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ra00469e2.cif
_cod_data_source_block           py2n2_fosfocu
_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 
;
_cod_database_code               7251866
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.818
_shelx_res_checksum              80511