Structural, Thermodynamic, and Mesomorphic Consequences of Replacing Nitrates with Trifluoroacetate Counteranions in Ternary Lanthanide Complexes with Hexacatenar Tridentate Ligands
Nozary, Homayoun; Torelli, Stéphane; Guénée, Laure; Terazzi, Emmanuel; Bernardinelli, Gérald; Donnio, Bertrand; Guillon, Daniel; Piguet, Claude; Inorganic Chemistry 45 (2006) 2989–3003; doi:10.1021/ic052017u

data_4332007
_publ_contact_author
;
     Dr Gerald Bernardinelli
     Laboratory of X-ray Crystallography
     University of Geneva
     24, quai E. Ansermet
     CH - 1211 Geneva 4
     Switzerland
;
_publ_section_title
;
 Structural, Thermodynamic, and Mesomorphic Consequences of Replacing
 Nitrates with Trifluoroacetate Counteranions in Ternary Lanthanide
 Complexes with Hexacatenar Tridentate Ligands
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2989
_journal_page_last               3003
_journal_paper_doi               10.1021/ic052017u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
;
 C37 H29 N5 O4 , (C2 F3 O2)3 , (H2 O)1.3 , Lu
;
_chemical_formula_sum            'C43 H31.6 F9 Lu N5 O11.3'
_chemical_formula_weight         1145.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_audit_conform_dict_version      2.0.1
_audit_creation_date             2004-09-27
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2005-09-27
_cell_angle_alpha                90.864(9)
_cell_angle_beta                 115.333(9)
_cell_angle_gamma                107.074(9)
_cell_formula_units_Z            2
_cell_length_a                   12.8253(11)
_cell_length_b                   13.7314(10)
_cell_length_c                   14.5785(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      4.3
_cell_volume                     2188.6(4)
_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  .032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25885
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.362
_exptl_absorpt_correction_T_max  .8763
_exptl_absorpt_correction_T_min  .6912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_exptl_crystal_size_max          .18
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_refine_diff_density_max         1.096
_refine_diff_density_min         -1.004
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11(1)
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         6798
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .012
_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         .025
_reflns_number_gt                6623
_reflns_number_total             8794
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ic052017usup3.cif
_cod_data_source_block           TORLU
_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_database_code               4332007