Cyclometalated Ir(iii) complexes [Ir(tpy)(bbibH<sub>2</sub>)Cl][PF<sub>6</sub>] and [Ir(tpy)(bmbib)Cl][PF<sub>6</sub>]: intramolecular ππ interactions leading to facile synthesis and enhanced luminescence.
Qu, Zhong-Ze; Gao, Tai-Bao; Wen, Jing; Rui, Kai; Ma, Haibo; Cao, Deng-Ke; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9779–9786; doi:10.1039/c8dt01922c

data_7046921
_publ_section_title
;
 Cyclometalated Ir(iii) complexes
 [Ir(tpy)(bbibH<sub>2</sub>)Cl][PF<sub>6</sub>] and
 [Ir(tpy)(bmbib)Cl][PF<sub>6</sub>]: intramolecular \p\p interactions
 leading to facile synthesis and enhanced luminescence.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9779
_journal_page_last               9786
_journal_paper_doi               10.1039/c8dt01922c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C37 H29 Cl Ir N7, 2(P F6), C2 H4 O2'
_chemical_formula_sum            'C39 H33 Cl F12 Ir N7 O2 P2'
_chemical_formula_weight         1149.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-06-08 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                86.7990(10)
_cell_angle_beta                 69.2010(10)
_cell_angle_gamma                69.0300(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5379(7)
_cell_length_b                   13.6588(9)
_cell_length_c                   15.6212(10)
_cell_measurement_reflns_used    3656
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.21
_cell_volume                     2141.8(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruke Smart Aepex CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14428
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.356
_diffrn_reflns_theta_min         1.399
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         9572
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7438
_reflns_number_total             9572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01922c2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7046921.cif.'
_cod_database_code               7046921
_shelxl_version_number           2014/6
_shelx_res_checksum              10861