Optical and electrochemical properties of spirobifluorene iridanaphthalene complexes.
Talavera, Maria; Pereira-Cameselle, Raquel; Peña-Gallego, Ángeles; Vázquez-Carballo, Irene; Prieto, Inmaculada; Alonso-Gómez, J Lorenzo; Bolaño, Sandra; Dalton transactions (Cambridge, England : 2003) 52 (2023) 487–493; doi:10.1039/d2dt03465d

data_7711877
_publ_section_title
;
 Optical and electrochemical properties of spirobifluorene
 iridanaphthalene complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              487
_journal_page_last               493
_journal_paper_doi               10.1039/d2dt03465d
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C67 H77 F6 Ir O2 P2'
_chemical_formula_weight         1282.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-10-25 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                95.576(2)
_cell_angle_beta                 107.732(2)
_cell_angle_gamma                111.124(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9712(7)
_cell_length_b                   16.5219(10)
_cell_length_c                   18.1008(9)
_cell_measurement_reflns_used    9326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.71
_cell_volume                     3093.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            180956
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         1.959
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         15374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+7.0136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14764
_reflns_number_total             15374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03465d2.cif
_cod_data_source_block           32087401_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7711876--7711877.cif.'
_cod_database_code               7711877
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.565
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              21449
_shelx_hkl_checksum              74510
_shelx_fab_checksum              15688