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_4068075
_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            'C184 H178 F18 Ir6 N18 O18 S6'
_chemical_formula_weight         4617.00
_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                 131.8910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   56.022(4)
_cell_length_b                   25.982(2)
_cell_length_c                   38.976(3)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.27
_cell_volume                     42232(6)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0876
_diffrn_reflns_av_sigmaI/netI    0.1200
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            126737
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.92
_diffrn_standards_decay_%        6.43
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_T_max  0.7204
_exptl_absorpt_correction_T_min  0.4422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             18176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         3.648
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1995
_refine_ls_number_reflns         37110
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2290
_reflns_number_gt                17657
_reflns_number_total             37110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201074k_si_001.cif
_cod_data_source_block           7_4c
_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_cell_volume        42233(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4068075