Effect of substitution on deep-blue Ir(III) N-heterocyclic carbene (NHC) emitters
Gupta, Rahat; Sahni, Priya; Jana, Salil K.; Negi, Anshul; Pal, Amlan K.; Dalton Transactions  (2023) –; doi:10.1039/D3DT01947K

data_7714071
_publ_section_title
;
 Effect of substitution on deep-blue Ir(III) N-heterocyclic carbene (NHC)
 emitters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01947K
_journal_year                    2023
_chemical_compound_source        'Synthesized in lab'
_chemical_formula_moiety         'C13 H9 Br N2'
_chemical_formula_sum            'C13 H9 Br N2'
_chemical_formula_weight         273.133
_chemical_melting_point          ?
_chemical_name_systematic        6-bromo-1-phenyl-1H-benzo[d]imidazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-03-31
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-21 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.406(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4258(5)
_cell_length_b                   16.5006(11)
_cell_length_c                   7.3773(4)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.59
_cell_volume                     1088.70(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      103.0
_diffrn_measured_fraction_theta_full 0.9309
_diffrn_measured_fraction_theta_max 0.8639
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.9309
_diffrn_reflns_Laue_measured_fraction_max 0.8639
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6754
_diffrn_reflns_point_group_measured_fraction_full 0.9309
_diffrn_reflns_point_group_measured_fraction_max 0.8639
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.28
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.745
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             543.361
_exptl_crystal_recrystallization_method
'The crystal was grown by the slow evaporation of the titled compound in ethylacetate.'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.6796
_refine_diff_density_min         -0.4566
_refine_diff_density_rms         0.1068
_refine_ls_d_res_high            0.7507
_refine_ls_d_res_low             8.9436
_refine_ls_goodness_of_fit_ref   1.0306
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0306
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.3916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                2058
_reflns_number_total             2330
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt01947k2.cif
_cod_data_source_block           mo_SALIL_SJ_22_0ma_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'Not determined' was
changed to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7714071
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'