Delayed lanthanide luminescence sensing of aromatic carboxylates using heptadentate triamide Tb(iii) cyclen complexes: the recognition of salicylic acid in waterElectronic supplementary information (ESI) available: experimental section, Fig. S1, Table S1. See http://www.rsc.org/suppdata/cc/b2/b204888d/
Gunnlaugsson, Thorfinnur; Harte, Andrew J.; Leonard, Joseph P.; Nieuwenhuyzen, Mark; Chemical Communications  (2002) 2134–; doi:10.1039/b204888d

data_7114024
_publ_section_title
;
 Delayed lanthanide luminescence sensing of aromatic carboxylates using
 heptadentate triamide Tb(iii) cyclen complexes: the recognition of
 salicylic acid in waterElectronic supplementary information (ESI)
 available: experimental section, Fig. S1, Table S1. See
 http://www.rsc.org/suppdata/cc/b2/b204888d/
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2134
_journal_paper_doi               10.1039/b204888d
_journal_year                    2002
_chemical_formula_sum            'C23 H49 Eu F9 N7 O16 S3'
_chemical_formula_weight         1098.83
_chemical_name_systematic
; 
? 
;
_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                95.805(3)
_cell_angle_beta                 97.220(3)
_cell_angle_gamma                104.013(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7196(19)
_cell_length_b                   13.147(3)
_cell_length_c                   18.427(4)
_cell_measurement_temperature    153(2)
_cell_volume                     2014.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23924
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                5614
_reflns_number_total             9229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204888d.txt
_cod_data_source_block           jcen045m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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_cell_volume        2014.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114024