Sensitised near-infrared emission from lanthanides using an iridium complex as a ligand in heteronuclear Ir2Ln arrays
Chen, Fang-Fang; Bian, Zu-Qiang; Lou, Bin; Ma, En; Liu, Zhi-Wei; Nie, Dao-Bo; Chen, Zhu-Qi; Bian, Jiang; Chen, Zhong-Ning; Huang, Chun-Hui; Dalton Transactions  (2008) 5577–; doi:10.1039/b810016k

data_7004674
_publ_section_title
;
 Sensitised near-infrared emission from lanthanides using an iridium
 complex as a ligand in heteronuclear Ir2Ln arrays
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5577
_journal_paper_doi               10.1039/b810016k
_journal_year                    2008
_chemical_formula_sum            'C39 H24 F5 Ir N4 O2'
_chemical_formula_weight         867.82
_chemical_name_common
;
Iridium bis(2-phenylpyridinato-N,C2) (4,4,5,5,5-pentafluoro-1-
(1,10-phenanthrolin-2-yl)pentane-1,3-dionate)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.554(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.612(2)
_cell_length_b                   17.190(3)
_cell_length_c                   18.641(3)
_cell_measurement_reflns_used    4775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.51
_cell_volume                     3996.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19499
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.400
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.704585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+3.1411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                3935
_reflns_number_total             7008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810016k.txt
_cod_data_source_block           61106c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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        3996.4(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004674