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_7116639
_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_sum            'C256 H208 Ir6 N26 O4'
_chemical_formula_weight         4865.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   46.154(7)
_cell_length_b                   46.154(7)
_cell_length_c                   49.592(10)
_cell_measurement_reflns_used    532030
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.01
_cell_measurement_theta_min      0.52
_cell_volume                     105640(3)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.61000
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            277146
_diffrn_reflns_theta_full        20.01
_diffrn_reflns_theta_max         20.01
_diffrn_reflns_theta_min         0.52
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  0.5449
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             38720
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.881(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2405
_refine_ls_number_reflns         39030
_refine_ls_number_restraints     4025
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                23480
_reflns_number_total             39030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09494h2.cif
_cod_data_source_block           po14_001tt3_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        105643(30)
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               7116639