Sensitized Near-Infrared Emission from IrIII-LnIII(Ln = Nd, Yb, Er) Bimetallic Complexes with a (N∧O)(N∧O) Bridging Ligand
Chen, Fang-Fang; Wei, Hui-Bo; Bian, Zu-Qiang; Liu, Zhi-Wei; Ma, En; Chen, Zhong-Ning; Huang, Chun-Hui; Organometallics  (2014) 140625135042003–; doi:10.1021/om401110k

data_4083734
_publ_section_title
;
 Sensitized Near-Infrared Emission from IrIII-LnIII(Ln = Nd, Yb, Er)
 Bimetallic Complexes with a (N&#x2227;O)(N&#x2227;O) Bridging Ligand
;
_journal_name_full               Organometallics
_journal_page_first              140625135042003
_journal_paper_doi               10.1021/om401110k
_journal_year                    2014
_chemical_formula_sum            'C52.5 H41 Br Cl7 F9 Gd Ir N8 O8 S3'
_chemical_formula_weight         1856.62
_chemical_name_common            Ir-pdt-bpmc-Gd-TTA
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.75(3)
_cell_angle_beta                 84.58(3)
_cell_angle_gamma                69.71(3)
_cell_formula_units_Z            2
_cell_length_a                   12.832(3)
_cell_length_b                   15.030(3)
_cell_length_c                   18.263(4)
_cell_measurement_reflns_used    10928
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.896
_cell_measurement_theta_min      1.905
_cell_volume                     3278.0(14)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26264
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.103
_exptl_absorpt_correction_T_max  0.6844
_exptl_absorpt_correction_T_min  0.5254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.518
_refine_diff_density_min         -2.404
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         11523
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+6.0617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                9500
_reflns_number_total             11523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401110k_si_002.cif
_cod_data_source_block           Ir-Gd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3278.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52.50 H41 Br Cl7 F9 Gd Ir N8 O8 S3'
_cod_database_code               4083734