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_4329217
_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            'C181 H169 Cl39 N12 O42 Ru6'
_chemical_formula_weight         5173.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 90.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.172(6)
_cell_length_b                   41.914(8)
_cell_length_c                   35.082(7)
_cell_measurement_temperature    100(2)
_cell_volume                     45834(15)
_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 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1533
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            170540
_diffrn_reflns_theta_full        23.93
_diffrn_reflns_theta_max         23.93
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             20816
_platon_squeeze_details
;
;
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2294
_refine_ls_number_reflns         66671
_refine_ls_number_restraints     4354
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.2154
_refine_ls_R_factor_gt           0.1156
_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^)+(0.1925P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3010
_refine_ls_wR_factor_ref         0.3544
_reflns_number_gt                24217
_reflns_number_total             66671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300330p_si_004.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        45834(16)
_cod_database_code               4329217