Ruthenium-Oxygen Coordination-Driven Self-Assembly of a RuII8 Incomplete Prism: Synthesis, Structure, and Shape-Selective Molecular Recognition Study
Sankarasekaran Shanmugaraju; Arun Kumar Bar; Partha Sarathi Mukherjee; Inorganic Chemistry 49 (2010) 10235–10237; doi:10.1021/ic101823s

data_4317102
_publ_section_title
;
 Ruthenium-Oxygen Coordination-Driven Self-Assembly of a RuII8 Incomplete
 Prism: Synthesis, Structure, and Shape-Selective Molecular Recognition
 Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10235
_journal_page_last               10237
_journal_paper_doi               10.1021/ic101823s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C106 H116 O24 Ru8, 2(C6 H6 O3), 2(C F3 O3 S)'
_chemical_formula_sum            'C120 H128 F6 O36 Ru8 S2'
_chemical_formula_weight         3133.04
_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                63.925(5)
_cell_angle_beta                 77.871(4)
_cell_angle_gamma                85.664(4)
_cell_formula_units_Z            1
_cell_length_a                   11.9220(5)
_cell_length_b                   16.7495(8)
_cell_length_c                   17.6489(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3094.3(3)
_computing_cell_refinement       'Bruker kappa apex ccd'
_computing_data_collection       'Bruker kappa apex ccd'
_computing_data_reduction        'Bruker saint'
_computing_molecular_graphics    ortep-III
_computing_publication_material  WinGX1.80.05
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Shelxs-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.3819
_diffrn_reflns_av_sigmaI/netI    0.5566
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            100177
_diffrn_reflns_theta_full        31.89
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.0712
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         21375
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.4340
_refine_ls_R_factor_gt           0.1051
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.2494
_reflns_number_gt                3683
_reflns_number_total             21375
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic101823s_si_002_2.cif
_cod_data_source_block           complex-3-guest
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317102