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_7131744
_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            'C140 H132 Cl2 Ir2 N8 O4'
_chemical_formula_weight         2445.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 106.2010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7423(3)
_cell_length_b                   38.0032(8)
_cell_length_c                   24.3288(5)
_cell_measurement_reflns_used    3207
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.7768
_cell_measurement_theta_min      2.1138
_cell_volume                     13976.9(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            103979
_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         2.097
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.863
_exptl_crystal_size_mid          0.476
_exptl_crystal_size_min          0.222
_exptl_transmission_factor_max   0.746200
_exptl_transmission_factor_min   0.623600
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         12124
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.005
_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          0.0853
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11299
_reflns_number_total             12124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02208k2.cif
_cod_data_source_block           mo_Ir_tBuPIC_0m_a_sqd
_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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7131744
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              79797
_shelx_hkl_checksum              90210
_platon_squeeze_void_probe_radius 1.20