Coordination-driven self-assembly of an iridium-cornered prismatic cage and encapsulation of three heteroguests in its large cavity
Nem Singh; Jae-Ho Jo; Young Ho Song; Hyunuk Kim; Dongwook Kim; Myoung Soo Lah; Ki-Whan Chi; Chem.Commun. 51 (2015) 4492–; doi:10.1039/C4cc09494H

data_7116637
_publ_section_title
;
 Coordination-driven self-assembly of an iridium-cornered prismatic cage
 and encapsulation of three heteroguests in its large cavity
;
_journal_name_full               Chem.Commun.
_journal_page_first              4492
_journal_paper_doi               10.1039/C4cc09494H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C44 H46 Cl2 Ir2 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H50 Cl6 Ir2 N4'
_chemical_formula_weight         1256.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.26(3)
_cell_angle_beta                 102.15(3)
_cell_angle_gamma                103.55(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9910(16)
_cell_length_b                   9.776(2)
_cell_length_c                   15.449(3)
_cell_measurement_reflns_used    21535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.27
_cell_volume                     1113.7(5)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXTL-XL
_computing_structure_solution    SHELXTL-XS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7504
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    6.367
_exptl_absorpt_correction_T_max  0.5685
_exptl_absorpt_correction_T_min  0.4485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.213
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0654P)^2^+2.9039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3820
_reflns_number_total             3838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09494h2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1113.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116637