Encapsulation of Aromatic Molecules in Hexanuclear Arene Ruthenium Cages: A Strategy to Build Up Organometallic Carceplex Prisms with a Dangling Arm Standing Out
Mattsson, Johan; Govindaswamy, Padavattan; Furrer, Julien; Sei, Yoshihisa; Yamaguchi, Kentaro; Süss-Fink, Georg; Therrien, Bruno; Organometallics 27 (2008) 4346–; doi:10.1021/om800419s

data_4071843
_publ_section_title
;
 Encapsulation of Aromatic Molecules in Hexanuclear Arene Ruthenium Cages:
 A Strategy to Build Up Organometallic Carceplex Prisms with a Dangling
 Arm Standing Out
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4346
_journal_paper_doi               10.1021/om800419s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C134 H126 N12 O12 Ru6, (C F3 O3 S)6'
_chemical_formula_sum            'C140 H126 F18 N12 O30 Ru6 S6'
_chemical_formula_weight         3597.31
_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
_cell_angle_alpha                85.978(5)
_cell_angle_beta                 73.075(4)
_cell_angle_gamma                63.455(4)
_cell_formula_units_Z            2
_cell_length_a                   19.1093(10)
_cell_length_b                   18.7712(10)
_cell_length_c                   26.8471(16)
_cell_measurement_reflns_used    4438
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      1.33
_cell_volume                     8221.6(9)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-RED
_computing_molecular_graphics    'PLATON03  (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega 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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.1145
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74085
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.728
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         30936
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1444P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2455
_reflns_number_gt                15477
_reflns_number_total             30936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800419s-file003.cif
_cod_data_source_block           d:compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        8221.6(8)
_cod_database_code               4071843