Highly Stable Red-Light-Emitting Electrochemical Cells.
Ertl, Cathrin D.; Momblona, Cristina; Pertegás, Antonio; Junquera-Hernández, José M; La-Placa, Maria-Grazia; Prescimone, Alessandro; Ortí, Enrique; Housecroft, Catherine E.; Constable, Edwin C.; Bolink, Henk J.; Journal of the American Chemical Society 139 (2017) 3237–3248; doi:10.1021/jacs.6b13311

data_4125654
_publ_section_title
;
 Highly Stable Red-Light-Emitting Electrochemical Cells.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3237
_journal_page_last               3248
_journal_paper_doi               10.1021/jacs.6b13311
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_compound_source        'Cathrin Ertl'
_chemical_formula_moiety         'C34 H24 F6 Ir1 N6 P1 S2'
_chemical_formula_sum            'C34 H24 F6 Ir N6 P S2'
_chemical_formula_weight         917.92
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2015-11-10
_audit_creation_method           CRYSTALS_ver_14.61_build_5555
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2991(19)
_cell_length_b                   13.340(2)
_cell_length_c                   40.350(7)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    123
_cell_measurement_theta_max      69
_cell_measurement_theta_min      5
_cell_volume                     6620.2(18)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            10929
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.020
_diffrn_reflns_theta_min         5.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.068
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_recrystallization_method
; 
 DCM / Et2O
;
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details 'Flack (1983), 1009 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.032(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.0004386
_refine_ls_shift/su_mean         0.0000515
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.40 3.27 1.16 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0405
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0405
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -48
_reflns_number_gt                2553
_reflns_number_total             2564
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.10
_oxford_diffrn_Wilson_scale      1323.61
_oxford_refine_ls_r_factor_ref   0.0171
_oxford_refine_ls_scale          0.0299995(16)
_oxford_reflns_number_all        2557
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'Fdd2 in Fdd2'
_cod_data_source_file            ja6b13311_si_004.cif
_cod_data_source_block           CE431a_123K
_cod_original_cell_volume        6620.3(18)
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_original_formula_sum        'C34 H24 F6 Ir1 N6 P1 S2'
_cod_database_code               4125654