On the evaluation of molecular dipole moments from multipole refinement of X-ray diffraction data, Chemical Physics Letters, vol.311, issue.1-2, pp.81-86, 1999. ,
DOI : 10.1016/S0009-2614(99)00743-5
92, Journal of Applied Crystallography, vol.26, issue.3, pp.343-350, 1993. ,
DOI : 10.1107/S0021889892010331
Magnetically coupled crystal holder and liquid-helium cryostat for X-ray four-circle diffractometer studies between 5 and 300 K, Journal of Applied Crystallography, vol.22, issue.6, pp.584-591, 1989. ,
DOI : 10.1107/S0021889889008629
Atoms in Molecules ? a Quantum Theory, 1990. ,
The experimental charge distribution in sulfur-containing molecules. A study of the deformation density in NH4SCN at 81 K by combined X-ray and neutron diffraction, Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, vol.33, issue.5, pp.1542-1548, 1977. ,
DOI : 10.1107/S0567740877006463
The experimental charge distribution in sulfur-containing molecules. Structure determination and electron density study of NaSCN at reduced temperatures, Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, vol.33, issue.5, pp.1534-1542, 1977. ,
DOI : 10.1107/S0567740877006451
Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases, Acta Crystallographica Section A Foundations of Crystallography, vol.63, issue.2, pp.141-153, 2011. ,
DOI : 10.1107/S0108767310049731/cn5023sup4.pdf
The Experimental Electron Density Distribution in the Complex of (E)-1,2-Bis(4-pyridyl)ethylene with 1,4-Diiodotetrafluorobenzene at 90 K, Chemistry - A European Journal, vol.9, issue.7, pp.1631-1638, 2003. ,
DOI : 10.1002/chem.200390187
???-dioxide and 1,4-diiodotetrafluorobenzene at 90???K, Acta Crystallographica Section B Structural Science, vol.60, issue.5, pp.559-568, 2004. ,
DOI : 10.1107/S0108768104014557/bs5005sup3.pdf
The charge density of urea from synchrotron diffraction data, Acta Crystallographica Section A Foundations of Crystallography, vol.60, issue.5, pp.371-381, 2004. ,
DOI : 10.1107/S0108767304015120/xc5013Isup7.hkl
Data Reduction and Error Analysis for Accurate Single Crystal Diffraction Intensities, Crystallography Reviews, vol.35, issue.1, pp.3-58, 1987. ,
DOI : 10.1139/p66-090
van der Waals Volumes and Radii, The Journal of Physical Chemistry, vol.68, issue.3, pp.441-451, 1964. ,
DOI : 10.1021/j100785a001
Between objectivity and subjectivity, Nature, vol.343, issue.6260, p.687, 1990. ,
DOI : 10.1038/343687a0
[19] Free R value: Cross-validation in crystallography, Methods in enzymology, vol.277, pp.366-396, 1997. ,
DOI : 10.1016/S0076-6879(97)77021-6
The Nature of Halogen?????????Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis, Angewandte Chemie International Edition, vol.1, issue.21, pp.3838-3841, 2009. ,
DOI : 10.1016/B978-0-08-017543-0.50006-7
Halogen bonding: the ??-hole, Journal of Molecular Modeling, vol.23, issue.2, p.291, 2007. ,
DOI : 10.1007/s00214-002-0363-9
Roothaan-Hartree-Fock atomic wavefunctions, Atomic Data and Nuclear Data Tables, vol.14, issue.3-4, pp.177-478, 1974. ,
DOI : 10.1016/S0092-640X(74)80016-1
Net atomic charges and molecular dipole moments from spherical-atom X-ray refinements, and the relation between atomic charge and shape, Acta Crystallographica Section A, vol.35, issue.1, pp.63-72, 1979. ,
DOI : 10.1107/S0567739479000127
Electron Distributions and the Chemical Bond, 1982. ,
DOI : 10.1007/978-1-4613-3467-5
-Histidine, Journal of the American Chemical Society, vol.121, issue.11, pp.2585-2593, 1999. ,
DOI : 10.1021/ja983320f
Hydrogen???hydrogen bonding: A stabilizing interaction in strained chelating rings of metal complexes in aqueous phase, Chemical Physics Letters, vol.499, issue.1-3, pp.66-69, 2010. ,
DOI : 10.1016/j.cplett.2010.09.013
Crystal Engineering: The design of Organic Solids, 1989. ,
Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation, Physical Chemistry Chemical Physics, vol.14, issue.5, pp.2601-2609, 2009. ,
DOI : 10.1039/b819157c
Optimal local axes and symmetry assignment for charge-density refinement, Journal of Applied Crystallography, vol.41, issue.6, pp.1140-1149, 2008. ,
DOI : 10.1107/S0021889808033384
A Theoretical Databank of Transferable Aspherical Atoms and Its Application to Electrostatic Interaction Energy Calculations of Macromolecules, Journal of Chemical Theory and Computation, vol.3, issue.1, pp.232-247, 2007. ,
DOI : 10.1021/ct6001994
Continua of Interactions between Pairs of Atoms in Molecular Crystals, Chemistry - A European Journal, vol.400, issue.7, pp.1941-1949, 2006. ,
DOI : 10.1021/jp981794v
Electron-density maps of bent bonds in non-cyclic molecules, Chemical Physics, vol.38, issue.1, pp.1-10, 1979. ,
DOI : 10.1016/0301-0104(79)85046-6
The charge density in imidazole by X-ray diffraction at 103 and 293 K, Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, vol.38, issue.1, pp.140-149, 1982. ,
DOI : 10.1107/S0567740882002246/a20804_36243sup1.pdf
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities, Chemical Physics Letters, vol.285, issue.3-4, pp.170-173, 1998. ,
DOI : 10.1016/S0009-2614(98)00036-0
Experimental electron density overlapping in hydrogen bonds: topology vs. energetics, Chemical Physics Letters, vol.300, issue.5-6, pp.745-748, 1999. ,
DOI : 10.1016/S0009-2614(98)01399-2
Experimental and Theoretical Study of the Br??????N Halogen Bond in Complexes of 1,4-Dibromotetrafluorobenzene with Dipyridyl Derivatives, The Journal of Physical Chemistry A, vol.113, issue.14, pp.3403-3412, 2009. ,
DOI : 10.1021/jp8107182
Charge Density and Electrostatic Interactions of Fidarestat, an Inhibitor of Human Aldose Reductase, Journal of the American Chemical Society, vol.131, issue.31, pp.10929-10941, 2009. ,
DOI : 10.1021/ja8095015
URL : https://hal.archives-ouvertes.fr/hal-01720074
Modern Chagre-Density Analysis, 2012. ,
Are Crystal Structures Predictable?, Accounts of Chemical Research, vol.27, issue.10, pp.309-314, 1994. ,
DOI : 10.1021/ar00046a004
The Crystal Packing of Organic Molecules: Challenge and Fascination Below 1000 Da, Crystallography Reviews, vol.130, issue.1, pp.5-121, 1998. ,
DOI : 10.1107/S0108270195005476
Modelling electrostatic potential from experimentally determined charge densities. I. Spherical-atom approximation, Acta Crystallographica Section A Foundations of Crystallography, vol.49, issue.5, pp.781-789, 1993. ,
DOI : 10.1107/S0108767393003538
Hydrogen Bonding?New Insights, pp.337-375, 2006. ,
DOI : 10.1007/978-1-4020-4853-1
An Experimental Charge Density Study of the Effect of the Noncentric Crystal Field on the Molecular Properties of Organic NLO Materials, ChemPhysChem, vol.4, issue.3, pp.127-135, 2000. ,
DOI : 10.1002/1439-7641(20001103)1:3<127::AID-CPHC127>3.0.CO;2-1
A charge density study of an intramolecular charge-transfer quinoid compound with strong NLO properties, New Journal of Chemistry, vol.25, issue.9, pp.1108-1110, 2001. ,
DOI : 10.1039/b103117c
Testing aspherical atom refinements on small-molecule data sets, Acta Crystallographica Section A, vol.34, issue.6, pp.909-921, 1978. ,
DOI : 10.1107/S0567739478001886
The Structure of Bromine 1,4-Dioxanate., Acta Chemica Scandinavica, vol.8, p.873, 1954. ,
DOI : 10.3891/acta.chem.scand.08-0873
Nature of Cl??????Cl Intermolecular Interactions via Experimental and Theoretical Charge Density Analysis: Correlation of Polar Flattening Effects with Geometry, The Journal of Physical Chemistry A, vol.114, issue.51, pp.13434-13441, 2010. ,
DOI : 10.1021/jp1100413
Halogen Bonding in 2,5-Dichloro-1,4-benzoquinone: Insights from Experimental and Theoretical Charge Density Analysis, Crystal Growth & Design, vol.11, issue.5, pp.1855-1862, 2011. ,
DOI : 10.1021/cg2000415
Charge Density Analysis of Heterohalogen (Cl??????F) and Homohalogen (F??????F) Intermolecular Interactions in Molecular Crystals: Importance of the Extent of Polarizability, Crystal Growth & Design, vol.11, issue.4, pp.1338-1346, 2011. ,
DOI : 10.1021/cg1015862
Charge Density Distribution in a Metallaphosphane, Angewandte Chemie International Edition, vol.64, issue.13, pp.2422-2426, 2010. ,
DOI : 10.1107/S0108767307043930
Hydrogen???hydrogen bonding in biphenyl revisited, Structural Chemistry, vol.432, issue.6, pp.849-857, 2007. ,
DOI : 10.1007/s00214-002-0363-9
Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile, The Journal of Physical Chemistry B, vol.108, issue.11, pp.3663-3672, 2004. ,
DOI : 10.1021/jp037700l
Bonded-atom fragments for describing molecular charge densities, Theoretica Chimica Acta, vol.38, issue.2, pp.129-138, 1977. ,
DOI : 10.1007/BF00549096
Towards the best model for H atoms in experimental charge-density refinement, Acta Crystallographica Section A Foundations of Crystallography, vol.65, issue.4, pp.300-311, 2009. ,
DOI : 10.1107/S0108767309019862/cn5018sup2.pdf
Accurate charge densities in days ??? use of synchrotrons, image plates and very low temperatures, Acta Crystallographica Section B Structural Science, vol.55, issue.3, pp.363-374, 1999. ,
DOI : 10.1107/S0108768198010398/lc0008HOsup4.hkl
Hydrogen Bonding in Biological Structures, 1991. ,
DOI : 10.1007/978-3-642-85135-3
Thermal Motion Analysis Using Bragg Diffraction Data, International Tables for X-ray Crystallograllography, pp.311-336 ,
`Main-part' isostructuralism of several cardenolides and bufadienolides. Structures of three cardenolides: (21S)-methyldigitoxigenin, uzarigenin and sarmentogenin methanol solvate, Acta Crystallographica Section B Structural Science, vol.47, issue.1, pp.68-77, 1991. ,
DOI : 10.1107/S0108768190008734
Classification of the isostructurality of organic molecules in the crystalline state, Acta Crystallographica Section B Structural Science, vol.49, issue.6, pp.1039-1049, 1993. ,
DOI : 10.1107/S010876819300610X
In Search of Ionic Liquids Incorporating Azolate Anions, Chemistry - A European Journal, vol.148, issue.5, pp.4630-4641, 2006. ,
DOI : 10.1080/00304947009458612
Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density, The Journal of Physical Chemistry, vol.99, issue.24, pp.9747-9754, 1995. ,
DOI : 10.1021/j100024a016
A Computer Program Package for Multipole Refinement and Analysis of Charge Densities from X-ray Diffraction Data, 1995. ,
Chemical Applications of X-ray Charge-Density Analysis, Chemical Reviews, vol.101, issue.6, pp.1583-1627, 2001. ,
DOI : 10.1021/cr990112c
Hydrogen Bonding?New Insights. Topology of X-Ray Charge Density of Hydrogen Bonds, pp.441-470, 2006. ,
)copper(II) complex, Acta Crystallographica Section B Structural Science, vol.58, issue.3, pp.463-470, 2002. ,
DOI : 10.1107/S0108768102002410/an0592sup3.pdf
Experimental Electron Density of 1-Phenyl-4-nitroimidazole and Topological Analysis of C???H??????O and C???H??????N Hydrogen Bonds, The Journal of Physical Chemistry B, vol.106, issue.14, pp.3706-3714, 2002. ,
DOI : 10.1021/jp0139991
Crystal packing modes of 1-(4???-aryl)-4-nitro-5-methylimidazoles: ??-stacking, weak hydrogen bonds and C???Cl???O halogen bonds, Journal of Molecular Structure, vol.698, issue.1-3, pp.67-73, 2004. ,
DOI : 10.1016/j.molstruc.2004.04.018
Crystal packing modes of two 1-CH2R-2-methyl-4-nitroimidazoles: Packing with Z???=2, Journal of Molecular Structure, vol.743, issue.1-3, pp.209-215, 2005. ,
DOI : 10.1016/j.molstruc.2005.03.012
1-(2???-Aminophenyl)- and 1-(2???-hydroxyphenyl)-2-methyl-4-nitroimidazole: Crystallizing with two molecules in the asymmetric unit, Journal of Molecular Structure, vol.876, issue.1-3, pp.134-139, 2008. ,
DOI : 10.1016/j.molstruc.2007.06.013
General structure analysis system (GSAS), Los Alamos National Laboratory Report LAUR, pp.86-748, 1994. ,
)???F Groups, Crystal Growth & Design, vol.4, issue.2, pp.279-290, 2004. ,
DOI : 10.1021/cg0300228
web server for estimation of hydrogen anisotropic displacement parameters, Journal of Applied Crystallography, vol.39, issue.5, pp.757-758, 2006. ,
DOI : 10.1107/S0021889806026379
From Weak Interactions to Covalent Bonds:?? A Continuum in the Complexes of 1,8-Bis(dimethylamino)naphthalene, Journal of the American Chemical Society, vol.125, issue.14, pp.4259-4270, 2003. ,
DOI : 10.1021/ja029389b
Universal Features of the Electron Density Distribution in Hydrogen-Bonding Regions: A Comprehensive Study Involving H?????????X (X=H, C, N, O, F, S, Cl, ??) Interactions, Chemistry - A European Journal, vol.103, issue.558, pp.2442-2452, 2010. ,
DOI : 10.1016/S0166-1280(99)00177-3
Hydrogen???Hydrogen Bonding: A Stabilizing Interaction in Molecules and Crystals, Chemistry - A European Journal, vol.9, issue.9, pp.1940-1951, 2003. ,
DOI : 10.1002/chem.200204626
Halogen Bonding: A Paradigm in Supramolecular Chemistry, Chemistry - A European Journal, vol.7, issue.12, pp.2511-2519, 2001. ,
DOI : 10.1002/1521-3765(20010618)7:12<2511::AID-CHEM25110>3.0.CO;2-T
Theoretical study of the molecular structure and the stability of neutral and reduced tetracyanoethylene, Chemical Physics Letters, vol.375, issue.3-4, pp.376-382, 2003. ,
DOI : 10.1016/S0009-2614(03)00853-4
Synthetic Nitroimidazoles: Biological Activities and Mutagenicity Relationships, Scientia Pharmaceutica, vol.77, issue.3, pp.497-520, 2009. ,
DOI : 10.3797/scipharm.0907-14
URL : http://www.mdpi.com/2218-0532/77/3/497/pdf
Molecular Compounds and their Spectra. II, Journal of the American Chemical Society, vol.74, issue.3, pp.811-824, 1952. ,
DOI : 10.1021/ja01123a067
Electronic Population Analysis on LCAO???MO Molecular Wave Functions. I, The Journal of Chemical Physics, vol.207, issue.10, pp.1833-1831, 1955. ,
DOI : 10.1063/1.1747438
experimental and theoretical charge densities, Crystallography Reviews, vol.55, issue.3, pp.199-241, 2005. ,
DOI : 10.1063/1.1501133
Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis, Acta Crystallographica Section B Structural Science, vol.62, issue.4, pp.612-626, 2006. ,
DOI : 10.1107/S0108768106017393/lc5044sup5.pdf
Crystallogral Growth & Design, pp.1516-1526, 2010. ,
??? = 2, Acta Crystallographica Section B Structural Science, vol.67, issue.4, pp.365-378, 2011. ,
DOI : 10.1107/S0108768111022683/gw5016sup3.pdf
-imidazole-5-carbonitrile: An Experimental and Theoretical Study of C???N??????C???N Interactions, The Journal of Physical Chemistry A, vol.115, issue.45, pp.12941-12952, 2011. ,
DOI : 10.1021/jp204067z
Orthogonal Multipolar Interactions in Structural Chemistry and Biology, Angewandte Chemie International Edition, vol.232, issue.12, pp.1788-1805, 2005. ,
DOI : 10.1016/0009-2614(94)01397-E
On Building a Data Bank of Transferable Experimental Electron Density Parameters Applicable to Polypeptides, The Journal of Physical Chemistry, vol.99, issue.16, pp.6242-6250, 1995. ,
DOI : 10.1021/j100016a071
A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules, Acta Crystallographica Section A Foundations of Crystallography, vol.60, issue.3, pp.204-208, 2004. ,
DOI : 10.1107/S0108767304004246
Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project, Acta Crystallographica Section A Foundations of Crystallography, vol.57, issue.3, pp.290-303, 2001. ,
DOI : 10.1107/S0108767300018626/sh0148sup1.pdf
URL : https://hal.archives-ouvertes.fr/hal-01610604
Probing the hydrogen bond through experimental charge densities, Journal of Molecular Structure, vol.656, issue.1-3, pp.249-263, 2003. ,
DOI : 10.1016/S0022-2860(03)00343-0
Purine nucleosides. XX. The synthesis of 7-.beta.-D-ribofuranosylpurines from imidazole nucleoside derivatives, Journal of the American Chemical Society, vol.90, issue.10, pp.2661-2668, 1968. ,
DOI : 10.1021/ja01012a035
Biomolecular Crystallograllography: Principles. Practice and Application to Structural Biology, pp.607-692, 2009. ,
Charge-density analysis of the ground state of a photochromic 1,10-phenanthroline zinc(II) bis(thiolate) complex, Acta Crystallographica Section B Structural Science, vol.106, issue.239, pp.366-372, 2010. ,
DOI : 10.1107/S0108768110009687/pi5004ZnSMesup2.hkl
Estimates of the Ab Initio Limit for ??????? Interactions:?? The Benzene Dimer, Journal of the American Chemical Society, vol.124, issue.36, pp.10887-10893, 2002. ,
DOI : 10.1021/ja025896h
Lipase-catalyzed resolution of both enantiomers of Ornidazole and some analogues, Tetrahedron: Asymmetry, vol.8, issue.14, pp.2453-2464, 1997. ,
DOI : 10.1016/S0957-4166(97)00260-7
Molecular electric moments from x-ray diffraction data, Chemical Reviews, vol.92, issue.8, pp.1769-1797, 1992. ,
DOI : 10.1021/cr00016a005
Fingerprinting intermolecular interactions in molecular crystals, CrystEngComm, vol.94, issue.66, pp.378-392, 2002. ,
DOI : 10.1021/ja00762a001
Dipole Moment Enhancement in Molecular Crystals from X-ray Diffraction Data, ChemPhysChem, vol.99, issue.14, pp.2051-2063, 2007. ,
DOI : 10.1016/S0166-1280(00)00527-3
: a program for calculating crystal and molecular properties using multipole parameters of the electron density, Journal of Applied Crystallography, vol.35, issue.3, pp.371-373, 2002. ,
DOI : 10.1107/S0021889802003230
Coherent X???Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule, The Journal of Chemical Physics, vol.42, issue.9, pp.3175-3187, 1965. ,
DOI : 10.1002/sapm194726179
Unequivocal structural assignment of the product of methylation of 4-nitro-5-styrylimidazole, Structural Chemistry, vol.47, issue.5, pp.339-343, 1993. ,
DOI : 10.1007/BF00681209
International Tables for Crystallography, pp.219-222, 1992. ,
Dipolar C[triple-bond]N...C[triple-bond]N interactions in organic crystal structures: database analysis and calculation of interaction energies, Acta Crystallographica Section B Structural Science, vol.64, issue.3, pp.393-396, 2008. ,
DOI : 10.1107/S0108768108010239
On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures, Acta Crystallographica Section A Foundations of Crystallography, vol.63, issue.2, pp.108-125, 2007. ,
DOI : 10.1107/S0108767306053748/sh5051sup1.pdf
URL : https://hal.archives-ouvertes.fr/hal-00204860
factors and restraints, Acta Crystallographica Section B Structural Science, vol.41, issue.3, pp.250-262, 2011. ,
DOI : 10.1107/S0108768111013140/pi5008sup3.pdf