Accelerating Water Exchange in GdIII-DO3A-Derivatives by Favouring the Dissociative Mechanism through Hydrogen Bonding
Leone, Loredana; Esteban-Gómez, David; Platas-Iglesias, Carlos; Milanesio, Marco; Tei, Lorenzo; Chemical Communications  (2018) –; doi:10.1039/C8CC08556K

data_7122715
_publ_section_title
;
 Accelerating Water Exchange in GdIII-DO3A-Derivatives by Favouring the
 Dissociative Mechanism through Hydrogen Bonding
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08556K
_journal_year                    2018
_chemical_formula_moiety         'C22 H31 Gd N4 O15'
_chemical_formula_sum            'C22 H31 Gd N4 O15'
_chemical_formula_weight         748.76
_chemical_name_common            GdDO3A-ortho-hydroxyacetophenone
_chemical_name_systematic
'1-(2-(2-hydroxyphenyl)-2-oxoethyl)- 1,4,7,10-tetraazacyclododecane-1,4,7-triacetate gadolinium(III)'
_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
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;
2018-10-25 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
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_cell_angle_alpha                90
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    Mercury
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_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.1661
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_diffrn_reflns_Laue_measured_fraction_max 0.193
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11520
_diffrn_reflns_point_group_measured_fraction_full 0.925
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       lamina
_exptl_crystal_F_000             1500
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.200
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_refine_diff_density_max         2.907
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_refine_diff_density_rms         0.445
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5037
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.2324
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+327.1609P+1.0000sin\q/\l] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3348
_refine_ls_wR_factor_ref         0.3740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2828
_reflns_number_total             5037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08556k2.cif
_cod_data_source_block           publication_text
_cod_original_cell_volume        3038.1
_cod_database_code               7122715
_shelx_shelxl_version_number     2014/7
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