On the role of the counter-ion in defining water structure and dynamics: order, structure and dynamics in hydrophilic and hydrophobic gadolinium salt complexes.
Thompson, Amber L.; Parker, David; Fulton, David A.; Howard, Judith A. K.; Pandya, Shashi U.; Puschmann, Horst; Senanayake, Kanthi; Stenson, Philip A.; Badari, Alessandra; Botta, Mauro; Avedano, Stefano; Aime, Silvio; Dalton transactions (Cambridge, England : 2003)  (2006) 5605–5616; doi:10.1039/b606206g

data_7007483
_publ_section_title
;
 On the role of the counter-ion in defining water structure and
 dynamics: order, structure and dynamics in hydrophilic and hydrophobic
 gadolinium salt complexes.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5605
_journal_page_last               5616
_journal_paper_doi               10.1039/b606206g
_journal_year                    2006
_chemical_formula_moiety         'C16 H34 Gd N8 O5, 3(H2 O), 3I'
_chemical_formula_sum            'C16 H40 Gd I3 N8 O8'
_chemical_formula_weight         1010.51
_chemical_melting_point          ?
_chemical_name_common            '[Gd.1]Cl3'
_chemical_name_systematic
;
[Gd.DOTAM]Cl~3~.6H~2~O
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.660(1)
_cell_angle_beta                 77.559(1)
_cell_angle_gamma                78.109(1)
_cell_formula_units_Z            2
_cell_length_a                   11.3654(5)
_cell_length_b                   12.5940(5)
_cell_length_c                   11.9080(5)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.129
_cell_measurement_theta_min      2.220
_cell_volume                     1602.95(12)
_computing_cell_refinement       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_collection       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_reduction        'SAINT-NT V6.45A (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19048
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    5.005
_exptl_absorpt_correction_T_max  0.7319
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (SHELXTL,1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.567
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         8424
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+4.3357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                6971
_reflns_number_total             8424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606206g.txt
_cod_data_source_block           '[Gd.1]I3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007483