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_7711876
_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            'C77 H90 F12 Ir2 O2 P4'
_chemical_formula_weight         1783.76
_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                75.284(4)
_cell_angle_beta                 85.701(4)
_cell_angle_gamma                83.585(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1340(12)
_cell_length_b                   18.628(2)
_cell_length_c                   20.622(2)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.22
_cell_volume                     3737.3(7)
_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 0.994
_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  0.0663
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            198286
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.388
_diffrn_reflns_theta_min         2.025
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_exptl_absorpt_coefficient_mu    3.717
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.576
_refine_diff_density_min         -2.141
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         18637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+24.3144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15659
_reflns_number_total             18637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03465d2.cif
_cod_data_source_block           32087402_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7711876--7711877.cif.'
_cod_original_cell_volume        3737.2(8)
_cod_database_code               7711876
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              5792
_shelx_hkl_checksum              31581
_shelx_fab_checksum              50444