Nanocomposites Containing Neutral Blue Emitting Cyclometalated Iridium(III) Emitters for Oxygen Sensing
Marín-Suárez, Marta; Curchod, Basile F. E.; Tavernelli, Ivano; Rothlisberger, Ursula; Scopelliti, Rosario; Jung, Il; Di Censo, Davide; Grätzel, Michael; Fernández-Sánchez, Jorge Fernando; Fernández-Gutiérrez, Alberto; Nazeeruddin, Md. Khaja; Baranoff, Etienne; Chemistry of Materials 24 (2012) 2330–; doi:10.1021/cm300575z

data_4001663
_publ_section_title
;
 Nanocomposites Containing Neutral Blue Emitting Cyclometalated
 Iridium(III) Emitters for Oxygen Sensing
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2330
_journal_paper_doi               10.1021/cm300575z
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety         'C34 H25 F4 Ir N4 O6'
_chemical_formula_sum            'C34 H25 F4 Ir N4 O6'
_chemical_formula_weight         853.78
_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                 97.127(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.152(4)
_cell_length_b                   9.7488(14)
_cell_length_c                   17.9625(18)
_cell_measurement_reflns_used    246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.364
_cell_measurement_theta_min      3.991
_cell_volume                     3849.1(10)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         6.440
_refine_diff_density_min         -3.975
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.00050(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0319P)^2^+62.8862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                7531
_reflns_number_total             8179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm300575z_si_002.cif
_cod_data_source_block           eb146
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4001663