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_4071842
_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         'C130 H124 N12 O12 Ru6, (C F3 O3 S)6'
_chemical_formula_sum            'C136 H124 F18 N12 O30 Ru6 S6'
_chemical_formula_weight         3547.25
_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                74.084(4)
_cell_angle_beta                 85.777(4)
_cell_angle_gamma                62.672(3)
_cell_formula_units_Z            2
_cell_length_a                   18.7817(10)
_cell_length_b                   19.3610(9)
_cell_length_c                   26.7142(13)
_cell_measurement_reflns_used    42554
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.22
_cell_volume                     8283.6(8)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76718
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_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    0.696
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.873
_refine_diff_density_min         -4.426
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         31211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.1279
_refine_ls_shift/su_max          1.795
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3357
_refine_ls_wR_factor_ref         0.3672
_reflns_number_gt                17640
_reflns_number_total             31211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800419s-file002.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        8283.6(7)
_cod_database_code               4071842