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_4118925
_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_absolute_configuration ad
_chemical_formula_moiety         'C44 H32 Cl2 Ir2 N4'
_chemical_formula_sum            'C44 H32 Cl2 Ir2 N4'
_chemical_formula_weight         1072.11
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9782(17)
_cell_length_b                   12.560(2)
_cell_length_c                   29.008(5)
_cell_measurement_reflns_used    10963
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.04
_cell_volume                     3635.5(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36752
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.520
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.180
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2903 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.001(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6664
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^+13.4413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                6573
_reflns_number_total             6664
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja309031h_si_003.cif
_cod_data_source_block           lamda-[(Ir(ppy)2Cl)2]
_cod_original_cell_volume        3635.4(11)
_cod_database_code               4118925