The nature of the counter-anion can determine the rate of water exchange in a metal aqua complex
Barge, Alessandro; Botta, Mauro; Parker, David; Puschmann, Horst; Chemical Communications (Cambridge, United Kingdom)  (2003) 1386–1387; doi:10.1039/b302211k

data_7113734
_publ_section_title
;
 The nature of the counter-anion can determine the rate of water exchange
 in a metal aqua complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   12
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1386
_journal_page_last               1387
_journal_paper_doi               10.1039/b302211k
_journal_year                    2003
_chemical_formula_moiety         'C16 H34 Gd1 N8 O5 3+,3(N O3 1-),3(H2 O)'
_chemical_formula_sum            'C16 H40 Gd N11 O17'
_chemical_formula_weight         815.84
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.6440(10)
_cell_angle_beta                 99.2690(10)
_cell_angle_gamma                116.0800(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2067(2)
_cell_length_b                   10.3352(2)
_cell_length_c                   16.0092(3)
_cell_measurement_reflns_used    6249
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.014
_cell_measurement_theta_min      2.586
_cell_volume                     1487.57(5)
_computing_cell_refinement       'SMART version 5.049 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL version 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD 6K 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12937
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.6537
_exptl_absorpt_correction_T_min  0.4212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Sheldrick, 2001), R(int)=0.0719 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+1.2457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                6262
_reflns_number_total             6435
_reflns_threshold_expression     I>2\s(I)
_cod_duplicate_entry             7103704
_cod_data_source_file            b302211k.txt
_cod_data_source_block           02srv249
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113734