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_7013389
_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_formula_moiety
;
Gd (C34 H31 N3 O2)2 (C F3 S O3)3 (H2 O)2  (C5 H12 O)2
;
_chemical_formula_sum            'C83 H90 F9 Gd N6 O17 S3'
_chemical_formula_weight         1868.2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2003-04-10
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2003-06-19
_cell_angle_alpha                90.00000
_cell_angle_beta                 99.378(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   24.0530(11)
_cell_length_b                   15.0320(6)
_cell_length_c                   48.983(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.8
_cell_volume                     17473.8(15)
_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           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            116662
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .917
_exptl_absorpt_correction_T_max  .9176
_exptl_absorpt_correction_T_min  .8107
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .334
_exptl_crystal_size_mid          .165
_exptl_crystal_size_min          .09
_refine_diff_density_max         .939
_refine_diff_density_min         -1.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         12128
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .181
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.00015(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .037
_reflns_number_gt                11243
_reflns_number_total             20939
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b307413g.txt
_cod_data_source_block           Amides-10
_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      'I 2/a'
_cod_database_code               7013389