Lanthanide complexes of iminocarboxylate ligands derived from 1,4,7-triazacyclononane: structural characterisation and relaxivity of the GdIII and luminescence of the EuIII complexesElectronic supplementary information (ESI) available: 1H NMR spectra of [Y(L1)(CH3CO2)] (6) in D2O at 298 K and 1H NMR data on acid-catalysed hydrolysis of [La(L)] (5) in D2O (pD = 4.4). See http://www.rsc.org/suppdata/dt/b2/b209090m/
Tei, Lorenzo; Blake, Alexander J.; George, Michael W.; Weinstein, Julia A.; Wilson, Claire; Schröder, Martin; Dalton Transactions  (2003) 1693–; doi:10.1039/b209090m

data_7012227
_publ_section_title
;
 Lanthanide complexes of iminocarboxylate ligands derived from
 1,4,7-triazacyclononane: structural characterisation and relaxivity of
 the GdIII and luminescence of the EuIII complexesElectronic
 supplementary information (ESI) available: 1H NMR spectra of
 [Y(L1)(CH3CO2)] (6) in D2O at 298 K and 1H NMR data on acid-catalysed
 hydrolysis of [La(L)] (5) in D2O (pD = 4.4). See
 http://www.rsc.org/suppdata/dt/b2/b209090m/
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1693
_journal_paper_doi               10.1039/b209090m
_journal_year                    2003
_chemical_formula_moiety         'C18 H29 Gd N5 O6, C H4 O'
_chemical_formula_sum            'C19 H33 Gd N5 O7'
_chemical_formula_weight         600.75
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens
'placed geometrically. MeOH hydrogens omitted '
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.476(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.213(2)
_cell_length_b                   15.138(3)
_cell_length_c                   15.278(3)
_cell_measurement_reflns_used    2412
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.37
_cell_volume                     2413.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_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  0.099
_diffrn_reflns_av_sigmaI/netI    0.127
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11249
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.795
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   'Multi-scan + refdelf'
_exptl_absorpt_process_details
;
Reported Tmin and Tmax are from two corrections  multiplied.
SADABS, Bruker (1999) and Parkin S, Moezzi B & Hope H, (1995) 
J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.32
_refine_diff_density_rms         0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4229
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0335P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                2665
_reflns_number_total             4229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209090m.txt
_cod_data_source_block           GDN3AC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2413.2(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012227