Efficient Route to Organometallic Cage Formation via C‒H Activation-Directed Muticomponent Assembly Accompanying Aromatic Guest Encapsulation
Han, Ying-Feng; Lin, Yue-Jian; Hor, T. S. Andy; Jin, Guo-Xin; Organometallics 31 (2012) 995–; doi:10.1021/om201074k

data_4068073
_publ_section_title
;
 Efficient Route to Organometallic Cage Formation via C--H
 Activation-Directed Muticomponent Assembly Accompanying Aromatic Guest
 Encapsulation
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              995
_journal_paper_doi               10.1021/om201074k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C180 H168 Cl6 F18 Ir6 N18 O19 S6'
_chemical_formula_weight         4787.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.3530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   54.785(4)
_cell_length_b                   25.759(2)
_cell_length_c                   38.850(5)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.18
_cell_volume                     41155(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_sigmaI/netI    0.2283
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            97391
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.93
_diffrn_standards_decay_%        6.54
_exptl_absorpt_coefficient_mu    4.081
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_correction_T_min  0.5270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             18784
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' '
_refine_diff_density_max         2.964
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1911
_refine_ls_number_reflns         35300
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2523
_reflns_number_gt                12839
_reflns_number_total             35300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201074k_si_001.cif
_cod_data_source_block           6_4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4068073