Near-infrared electroluminescent lanthanide [Pr(iii), Nd(iii), Ho(iii), Er(iii), Tm(iii), and Yb(iii)] N,O-chelated complexes for organic light-emitting devices
Katkova, Marina A.; Pushkarev, Anatoly P.; Balashova, Tatyana V.; Konev, Alexey N.; Fukin, Georgy K.; Ketkov, Sergey Yu.; Bochkarev, Mikhail N.; Journal of Materials Chemistry 21 (2011) 16611–; doi:10.1039/c1jm13023d

data_7206777
_publ_section_title
;
 Near-infrared electroluminescent lanthanide [Pr(iii), Nd(iii), Ho(iii),
 Er(iii), Tm(iii), and Yb(iii)] N,O-chelated complexes for organic
 light-emitting devices
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              16611
_journal_paper_doi               10.1039/c1jm13023d
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C78 H54 N12 Nd2 O6'
_chemical_formula_weight         1543.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 76.842(6)
_cell_angle_gamma                78.844(8)
_cell_formula_units_Z            1
_cell_length_a                   10.897(4)
_cell_length_b                   12.075(4)
_cell_length_c                   12.226(4)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1536.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.38
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.797
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_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1255P)^2^+1.4251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                3974
_reflns_number_total             5333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm13023d.txt
_cod_data_source_block           ndnonm
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1536.9(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206777