A deep-blue emitting charged bis-cyclometallated iridium(III) complex for light-emitting electrochemical cells
Sebastian B. Meier; Wiebke Sarfert; Jose M. Junquera-Hernandez; Manuel Delgado; Daniel Tordera; Enrique Orti; Henk J. Bolink; Florian Kessler; Rosario Scopelliti; Michael Gratzel; M. Khaja Nazeeruddind; Etienne Baranoff; Journal of Materials Chemistry C 1 (2013) 58–68; doi:10.1039/C2TC00251E

data_7233081
_publ_section_title
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 A deep-blue emitting charged bis-cyclometallated iridium(III) complex for
 light-emitting electrochemical cells
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_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              58
_journal_page_last               68
_journal_paper_doi               10.1039/C2TC00251E
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C37 H38 F4 Ir N8, F6 P, 1.39(C H2 Cl2)'
_chemical_formula_sum            'C38.39 H40.78 Cl2.78 F10 Ir N8 P'
_chemical_formula_weight         1125.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                78.208(12)
_cell_angle_beta                 88.161(10)
_cell_angle_gamma                79.175(11)
_cell_formula_units_Z            4
_cell_length_a                   11.4876(11)
_cell_length_b                   19.033(3)
_cell_length_c                   21.883(3)
_cell_measurement_reflns_used    370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     4600.2(11)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.1033
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70477
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    3.177
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2225
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         15694
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+19.8360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                11511
_reflns_number_total             15694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mat-Chem-C-2013-1-58.cif
_cod_data_source_block           fk95
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4600.1(11)
_cod_database_code               7233081