Structural and Photophysical Studies of Highly Stable Lanthanide Complexes of Tripodal 8-Hydroxyquinolinate Ligands Based on 1,4,7-Triazacyclononane
Aline Nonat; Daniel Imbert; Jacques Pécaut; Marion Giraud; Marinella Mazzanti; Inorganic Chemistry 48 (2009) 4207–4218; doi:10.1021/ic9000076

data_4302096
_publ_contact_author
;
      Dr Marinella Mazzanti
      LCIB (UMR-E 3 CEA-UJF)
      DRFMC, CEA Grenoble
      17, rue des Martyrs
      38054 Grenoble cedex 9
;
_publ_section_title
;
Structural and Photophysical Studies of Highly Stable Lanthanide Complexes
of Tripodal 8-Hydroxyquinolinate Ligands Based on 1,4,7-Triazacyclononane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4207
_journal_page_last               4218
_journal_paper_doi               10.1021/ic9000076
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C78 H86 F9 N12 Nd2 O18 S3'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                89.995(3)
_cell_angle_beta                 74.878(2)
_cell_angle_gamma                77.080(3)
_cell_formula_units_Z            2
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             2062
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         18356
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_refine_ls_restrained_S_all      1.026
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_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+2.8152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                15546
_reflns_number_total             18356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9000076_si_001_3.cif
_cod_data_source_block           NdHThqtcn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4016.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4302096