Photochromic dinuclear iridium(III) complexes having phenoxyl-imidazolyl radical complex derivatives.
Okayasu, Yoshinori; Miyahara, Takuya; Shimada, Rintaro; Nagai, Yuki; Sakamoto, Akira; Abe, Jiro; Kobayashi, Yoichi; Chemical communications (Cambridge, England)  (2023) –; doi:10.1039/d3cc02208k

data_7131743
_publ_section_title
;
 Photochromic dinuclear iridium(III) complexes having phenoxyl-imidazolyl
 radical complex derivatives.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02208k
_journal_year                    2023
_chemical_formula_sum            'C110 H68 Cl6 Ir2 N8 O4'
_chemical_formula_weight         2162.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-01 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.0785(8)
_cell_length_b                   31.5718(8)
_cell_length_c                   22.0025(7)
_cell_measurement_reflns_used    9502
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.2392
_cell_measurement_theta_min      2.4222
_cell_volume                     18115.7(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64523
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.256
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.113
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             8224
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   0.746200
_exptl_transmission_factor_min   0.608400
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 3611 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7866
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.760
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                7712
_reflns_number_total             7866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02208k2.cif
_cod_data_source_block           mo_220725PIC4Ir2Cl2_0ma_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7131743
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27367
_shelx_hkl_checksum              54198