Multi-Ruthenocene Assemblies on an Organostannoxane Platform. Supramolecular Signatures and Conversion to (Ru‒Sn)O2
Kundu, Subrata; Chakraborty, Amit; Mondal, Kunal; Chandrasekhar, Vadapalli; Crystal Growth & Design 14 (2014) 861–; doi:10.1021/cg4017323

data_4509928
_publ_section_title
;
 Multi-Ruthenocene Assemblies on an Organostannoxane Platform.
 Supramolecular Signatures and Conversion to (Ru--Sn)O2
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              861
_journal_paper_doi               10.1021/cg4017323
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C108 H96 O18 Ru6 Sn6'
_chemical_formula_sum            'C108 H96 O18 Ru6 Sn6'
_chemical_formula_weight         3000.53
_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                69.769(5)
_cell_angle_beta                 68.998(5)
_cell_angle_gamma                71.416(5)
_cell_formula_units_Z            1
_cell_length_a                   15.068(5)
_cell_length_b                   15.086(5)
_cell_length_c                   15.680(5)
_cell_measurement_reflns_used    8528
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.31
_cell_volume                     3044.1(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16521
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         3.460
_refine_diff_density_min         -3.200
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11081
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+10.0173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                9225
_reflns_number_total             11081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4017323_si_002.cif
_cod_data_source_block           Complex3
_cod_database_code               4509928