Luminescent, Enantiopure, Phenylatopyridine Iridium-Based Coordination Capsules
Oleg Chepelin; Jakub Ujma; Xiaohua Wu; Alexandra M. Z. Slawin; Mateusz B. Pitak; Simon J. Coles; Julien Michel; Anita C. Jones; Perdita E. Barran; Paul J. Lusby; Journal of the American Chemical Society 134 (2012) 19334–19337; doi:10.1021/ja309031h

data_4118923
_publ_contact_author_address
;EaStChem School of Chemistry, The University of Edinburgh,
The Kings Buildings, West Mains Road, Edinburgh, EH9 3JJ, UK.
;
_publ_contact_author_email       ebrechin@staffmail.ed.ac.uk
_publ_contact_author_name        'Euan K Brechin'
_publ_contact_author_phone       '+44 (0)131-650-7545'
_publ_section_title
;
 Luminescent, Enantiopure, Phenylatopyridine Iridium-Based Coordination
 Capsules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19334
_journal_page_last               19337
_journal_paper_doi               10.1021/ja309031h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
' C168 H108 Ir6 N24, 6(C F3 O3 S), C2 H2 Cl4, 11(C6 H6), O'
_chemical_formula_sum            'C242 H176 Cl4 F18 Ir6 N24 O19 S6'
_chemical_formula_weight         5553.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.800(6)
_cell_angle_beta                 63.270(5)
_cell_angle_gamma                72.872(5)
_cell_formula_units_Z            1
_cell_length_a                   18.2508(4)
_cell_length_b                   19.2160(5)
_cell_length_c                   20.1901(14)
_cell_measurement_reflns_used    88313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6036.4(6)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87282
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_correction_T_min  0.7933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.333
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.043(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2648
_refine_ls_number_reflns         36199
_refine_ls_number_restraints     500
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+16.8771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                32691
_reflns_number_total             36199
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja309031h_si_001.cif
_cod_data_source_block           2012ncs0487
_cod_original_cell_volume        6036.4(5)
_cod_original_sg_symbol_Hall     P1
_cod_database_code               4118923