Phosphorescent Ir(III) Complexes derived from Purine Nucleobases
Sierra, Miguel A.; GOMEZ GALLEGO, MAR; Ramirez de Arellano, Carmen; Lorenzo-Aparicio, Carmen; Dalton Transactions  (2022) –; doi:10.1039/D1DT04148G

data_7709680
_publ_section_title
;
 Phosphorescent Ir(III) Complexes derived from Purine Nucleobases
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04148G
_journal_year                    2022
_chemical_formula_sum            'C32 H31 Cl2 Ir N8 O2'
_chemical_formula_weight         822.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-19 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.632(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2418(4)
_cell_length_b                   22.7104(11)
_cell_length_c                   16.9586(11)
_cell_measurement_reflns_used    2529
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.32
_cell_measurement_theta_min      2.41
_cell_volume                     3170.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker 9.2.9f1 (1994-2019)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            106716
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        29.964
_diffrn_reflns_theta_max         29.964
_diffrn_reflns_theta_min         2.404
_exptl_absorpt_coefficient_mu    4.423
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, BrukerAXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.711
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         9162
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0248P)^2^+5.6811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8506
_reflns_number_total             9162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04148g2.cif
_cod_data_source_block           MAS_clz350
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709680
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              34429