Novel ligands from direct benzylic functionalisation of tris(2-pyridylmethyl)amine.
Zardi, Paolo; Piękoś, A, Justyna; Bravin, Carlo; Wurst, Klaus; Droghetti, Federico; Natali, Mirco; Licini, Giulia; Zambon, Alfonso; Zonta, Cristiano; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13831–13836; doi:10.1039/d4dt02022g

data_7716802
_publ_section_title
;
 Novel ligands from direct benzylic functionalisation of
 tris(2-pyridylmethyl)amine.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13831
_journal_page_last               13836
_journal_paper_doi               10.1039/d4dt02022g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C86 H80 N18 O6'
_chemical_formula_weight         1461.68
_space_group_crystal_system      triclinic
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.3
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_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex III'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-XT-2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      295(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_source                   'Incoatec Microfocus'
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_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2014/5)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       prism
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.210
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_refine_ls_extinction_coef       0.0277(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6702
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0554P)^2^+0.4363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5502
_reflns_number_total             6702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02022g2.cif
_cod_data_source_block           2i
_cod_depositor_comments
'Adding full bibliography for 7716800--7716802.cif.'
_cod_original_cell_volume        1906.96(13)
_cod_database_code               7716802
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.985
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_shelx_res_checksum              60497
_shelx_hkl_checksum              42886