Nine-Coordinate Lanthanide Podates with Predetermined Structural and Electronic Properties: Facial Organization of Unsymmetrical Tridentate Binding Units by a Protonated Covalent Tripod
Fabien Renaud; Claude Piguet; Gérald Bernardinelli; Jean-Claude Bünzli; Gérard Hopfgartner; Journal of the American Chemical Society 121 (1999) 9326–9342; doi:10.1021/ja990898w

data_4116559
_publ_contact_author
;
     Dr G\'erald Bernardinelli
     Laboratoire de Cristallographie
     Universit\'e de Gen\`eve
     24, quai E. Ansermet
     CH - 1211 Gen\`eve 4
     Switzerland
;
_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_fax         '(+[41] 22) 702 61 08'
_publ_contact_author_phone       '(+[41] 22) 702 62 02'
_publ_section_title
;
 Nine-Coordinate Lanthanide Podates with Predetermined Structural and
 Electronic Properties: Facial Organization of Unsymmetrical Tridentate
 Binding Units by a Protonated Covalent Tripod
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9326
_journal_page_last               9342
_journal_paper_doi               10.1021/ja990898w
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C46 H62.5 Eu F15 N10.5 O15 P S3'
_chemical_formula_weight         1566.6
_chemical_name_systematic
;
{4,4',4"-[nitrilotris-[2,1-ethanediyl(N-methylcarboxamido)]]tris[2-(6-N,N 
diethylcarboxamidopyridine)]} Europium(III) tris(trifluoromethanesulfonate)-
hexafluorophosphate hemi acetonitrile.
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1999-03-23
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             1999-03-23
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   13.2949(5)
_cell_length_b                   13.2949(5)
_cell_length_c                   61.020(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      22.5
_cell_volume                     9340.6(7)
_computing_cell_refinement       xtal_latcon
_computing_data_collection       Stoe_Stadi-4
_computing_data_reduction        xtal_REFCAL_LSABS__SORTRF
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    multan_87
_diffrn_measurement_device_type  Stoe_Stadi-4_4-circle_diffractometer
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            5173
_diffrn_reflns_theta_max         54.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.431
_exptl_absorpt_correction_T_max  .366908
_exptl_absorpt_correction_T_min  .128345
_exptl_absorpt_correction_type   Analytical_integration
_exptl_absorpt_process_details   xtal_lsabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.123
_refine_diff_density_max         1.021
_refine_diff_density_min         -.982
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       2612(332)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.687
_refine_ls_hydrogen_treatment    calculated
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2179
_refine_ls_R_factor_gt           .065
_refine_ls_shift/su_max          1.972
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2(Fo)+0.0001(Fo^2)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .062
_reflns_number_gt                2179
_reflns_number_total             2552
_reflns_threshold_expression     refl_observed_if_F____>_4.00_sigma(F___)
_cod_data_source_file            ja990898w.cif
_cod_data_source_block           ABIE
_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_cell_volume        9340.6(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum
;
C46 H62.5 N10.5 O15 P F15 S3 Eu 
;
_cod_database_code               4116559