Monometallic lanthanide complexes with tridentate 2,6-dicarboxamidopyridine ligands. Influence of peripheral substitutions on steric congestion and antenna effect
Thierry Le Borgne; Jean-Marc Bénech; Sébastien Floquet; Gérald Bernardinelli; Christian Aliprandini; Philippe Bettens; Claude Piguet; Dalton Trans.  (2003) 3856–3868; doi:10.1039/b307413g

data_7013390
_publ_section_title
;
 Monometallic lanthanide complexes with tridentate
 2,6-dicarboxamidopyridine ligands. Influence of peripheral
 substitutions on steric congestion and antenna effect
;
_journal_issue                   20
_journal_name_full               'Dalton Trans.'
_journal_page_first              3856
_journal_page_last               3868
_journal_paper_doi               10.1039/b307413g
_journal_year                    2003
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
'[Tb (C21 H19 N3 O2)3]2 (C F3 SO3)6 (C3 H5 N)3 (H2 O)'
;
_chemical_formula_sum            'C141 H131 F18 N21 O31 S6 Tb2'
_chemical_formula_weight         3468.1
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2001-12-03
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2003-06-19
_cell_angle_alpha                90.00000
_cell_angle_beta                 93.889(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   16.0103(7)
_cell_length_b                   28.0794(13)
_cell_length_c                   17.3614(7)
_cell_measurement_reflns_used    8002
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.1
_cell_volume                     7787.0(6)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .038
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68845
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.08
_exptl_absorpt_correction_T_max  .9181
_exptl_absorpt_correction_T_min  .7197
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .078
_refine_diff_density_max         .87
_refine_diff_density_min         -.657
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   .069(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.506
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1946
_refine_ls_number_reflns         21740
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .0089
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0003(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .042
_reflns_Friedel_coverage         .977
_reflns_number_gt                21740
_reflns_number_total             30394
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b307413g.txt
_cod_data_source_block           Amides-11
_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 21'
_cod_database_code               7013390