Dicarboxylate-Bridged Ruthenium Complexes as Building Blocks for Molecular Nanostructures
Benan Kilbas; Sebastian Mirtschin; Thomas Riis-Johannessen; Rosario Scopelliti; Kay Severin; Inorganic Chemistry 51 (2012) 5795–5804; doi:10.1021/ic300330p

data_4329216
_publ_section_title
;
 Dicarboxylate-Bridged Ruthenium Complexes as Building Blocks for
 Molecular Nanostructures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5795
_journal_page_last               5804
_journal_paper_doi               10.1021/ic300330p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C152 H152 Cl24 N12 O42 Ru6'
_chemical_formula_weight         4276.08
_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_contact_author_address
;
   Kay Severin
   LCS, ISIC,
   EPFL
   CH-1015 Lauasanne
   Suisse
;
_audit_contact_author_email      kay.severin@epfl.ch
_audit_contact_author_fax        '+41 21 693 9302'
_audit_contact_author_phone      '+41 21 693 9301'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.71(3)
_cell_angle_beta                 89.42(3)
_cell_angle_gamma                88.87(3)
_cell_formula_units_Z            2
_cell_length_a                   15.589(3)
_cell_length_b                   17.849(4)
_cell_length_c                   41.003(8)
_cell_measurement_temperature    100(2)
_cell_volume                     11403(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            53282
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             4312
_platon_squeeze_details
;
;
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0053(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1832
_refine_ls_number_reflns         31040
_refine_ls_number_restraints     3167
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.1186
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3136
_refine_ls_wR_factor_ref         0.3437
_reflns_number_gt                14558
_reflns_number_total             31040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300330p_si_003.cif
_cod_data_source_block           squeezed
_cod_database_code               4329216