Combined structural and theoretical investigation on differently substituted bispidine ligands: predicting the properties of their corresponding coordination polymers.
Lippi, Martina; Caputo, Josefina; Famulari, Antonino; Sacchetti, Alessandro; Castellano, Carlo; Meneghetti, Fiorella; Martí-Rujas, Javier; Cametti, Massimo; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5965–5973; doi:10.1039/d0dt00799d

data_7704065
_publ_section_title
;
 Combined structural and theoretical investigation on differently
 substituted bispidine ligands: predicting the properties of their
 corresponding coordination polymers.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5965
_journal_page_last               5973
_journal_paper_doi               10.1039/d0dt00799d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C25 H30 N4 O5'
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_atom_sites_solution_hydrogens   difmap
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;
2019-06-07 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
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_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+1.0163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5771
_reflns_number_total             7403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00799d2.cif
_cod_data_source_block           JC3_L2
_cod_depositor_comments
'Adding full bibliography for 7704064--7704069.cif.'
_cod_original_cell_volume        2375.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704065
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