# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Felix Zamora' _publ_contact_author_address ; Quimica Inorganica Universidad Autonoma de Madrid Falcultad de Ciencias Madrid 28049 SPAIN ; _publ_contact_author_phone + _publ_contact_author_fax '+34 91 4974833' _publ_contact_author_email felix.zamora@uam.es # 3. TITLE AND AUTHOR LIST _publ_section_title ; MMX polymer chains on surfaces ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'David Olea' ; Departamento de Fisica de la Materia Condensada Universidad Autonoma de Madrid 28049 Madrid, (Spain) ; 'Rodrigo Gonzalez-Prieto' ; Departamento de Quimica Inorganica Universidad Autonoma de Madrid 28049 Madrid, Spain. ; 'J. Luis Priego' ; Departamento de Quimica Inorganica I Facultad de Ciencias Quimicas Universidad Complutense de Madrid E-28040 Madrid (Spain) ; 'M. Carmen Barral' ; Departamento de Quimica Inorganica I Facultad de Ciencias Quimicas Universidad Complutense de Madrid E-28040 Madrid (Spain) ; 'P.J.de Pablo' ; Departamento de Fisica de la Materia Condensada Universidad Autonoma de Madrid 28049 Madrid, (Spain) ; ; M.R.Torres ; ; Laboratorio de Difraccion de Rayos X Facultad de Ciencias Quimicas Universidad Complutense de Madrid E-28040 Madrid (Spain) ; 'Julio Gomez-Herrero' ; Departamento de Fisica de la Materia Condensada Universidad Autonoma de Madrid 28049 Madrid, (Spain) ; 'Reyes Jimenez-Aparicio' ; Departamento de Quimica Inorganica I Facultad de Ciencias Quimicas Universidad Complutense de Madrid E-28040 Madrid (Spain) ; 'Felix Zamora' ; Departamento de Quimica Inorganica Universidad Autonoma de Madrid 28049 Madrid, Spain. ; #============================================================================ # 4. TEXT data_[Ru2Br(mu-O2CEt)4] _database_code_depnum_ccdc_archive 'CCDC 284750' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[Ru2Br(mu-O2CEt)4]' _chemical_formula_sum 'C12 H20 Br O8 Ru2' _chemical_formula_weight 574.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I4/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 11.0008(7) _cell_length_b 11.0008(7) _cell_length_c 7.7052(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 932.46(12) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prismatic _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.046 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 558 _exptl_absorpt_coefficient_mu 3.794 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; The terminal methyl carbon C3 is disordered over two symmetry-related sites ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2950 _diffrn_reflns_av_R_equivalents 0.0964 _diffrn_reflns_av_sigmaI/netI 0.0602 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 28.63 _reflns_number_total 617 _reflns_number_gt 571 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+0.5433P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 617 _refine_ls_number_parameters 36 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0285 _refine_ls_R_factor_gt 0.0265 _refine_ls_wR_factor_ref 0.0677 _refine_ls_wR_factor_gt 0.0665 _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_restrained_S_all 1.145 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 1.0000 1.0000 1.0000 0.0476(2) Uani 1 8 d S . . C1 C 0.8720(4) 0.7984(4) 0.5000 0.0482(9) Uani 1 2 d S . . C2 C 0.7958(5) 0.6855(5) 0.5000 0.0716(14) Uani 1 2 d S . . H2 H 0.7166 0.6963 0.5886 0.050 Uiso 1 1 d . . . C3 C 0.8489(9) 0.5854(8) 0.5869(14) 0.101(3) Uani 0.50 1 d P . . H3A H 0.7946 0.5172 0.5820 0.152 Uiso 0.50 1 calc PR . . H3B H 0.8638 0.6066 0.7058 0.152 Uiso 0.50 1 calc PR . . H3C H 0.9243 0.5645 0.5317 0.152 Uiso 0.50 1 calc PR . . O1 O 0.9022(2) 0.8446(2) 0.64487(19) 0.0466(5) Uani 1 1 d . . . Ru1 Ru 1.0000 1.0000 0.64827(4) 0.03186(17) Uani 1 4 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.0621(3) 0.0621(3) 0.0186(3) 0.000 0.000 0.000 C1 0.057(2) 0.051(2) 0.0368(16) 0.000 0.000 -0.0123(17) C2 0.094(4) 0.069(3) 0.052(2) 0.000 0.000 -0.041(3) C3 0.088(6) 0.061(5) 0.154(9) 0.006(5) -0.013(6) -0.011(4) O1 0.0608(14) 0.0508(12) 0.0282(8) 0.0028(7) 0.0013(7) -0.0140(10) Ru1 0.0387(2) 0.0387(2) 0.0182(2) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 Ru1 2.7101(4) . ? Br1 Ru1 2.7101(4) 9_777 ? C1 O1 1.270(2) . ? C1 O1 1.270(2) 10_556 ? C1 C2 1.498(6) . ? C2 C3 1.414(10) . ? C2 H2 1.1134 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? O1 Ru1 2.021(2) . ? Ru1 O1 2.021(2) 2_775 ? Ru1 O1 2.021(2) 3_755 ? Ru1 O1 2.021(2) 4_575 ? Ru1 Ru1 2.2850(6) 9_776 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ru1 Br1 Ru1 180.0 . 9_777 ? O1 C1 O1 123.0(3) . 10_556 ? O1 C1 C2 118.52(17) . . ? O1 C1 C2 118.52(17) 10_556 . ? C3 C2 C1 114.5(6) . . ? C3 C2 H2 96.7 . . ? C1 C2 H2 110.4 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 O1 Ru1 119.26(19) . . ? O1 Ru1 O1 178.51(8) . 2_775 ? O1 Ru1 O1 89.990(1) . 3_755 ? O1 Ru1 O1 89.990(2) 2_775 3_755 ? O1 Ru1 O1 89.990(2) . 4_575 ? O1 Ru1 O1 89.990(1) 2_775 4_575 ? O1 Ru1 O1 178.51(8) 3_755 4_575 ? O1 Ru1 Ru1 89.26(4) . 9_776 ? O1 Ru1 Ru1 89.26(4) 2_775 9_776 ? O1 Ru1 Ru1 89.26(4) 3_755 9_776 ? O1 Ru1 Ru1 89.26(4) 4_575 9_776 ? O1 Ru1 Br1 90.74(4) . . ? O1 Ru1 Br1 90.74(4) 2_775 . ? O1 Ru1 Br1 90.74(4) 3_755 . ? O1 Ru1 Br1 90.74(4) 4_575 . ? Ru1 Ru1 Br1 180.0 9_776 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 -59.1(7) . . . . ? O1 C1 C2 C3 121.8(6) 10_556 . . . ? O1 C1 O1 Ru1 1.1(6) 10_556 . . . ? C2 C1 O1 Ru1 -177.9(3) . . . . ? C1 O1 Ru1 O1 -0.5(3) . . . 2_775 ? C1 O1 Ru1 O1 -89.8(3) . . . 3_755 ? C1 O1 Ru1 O1 88.7(3) . . . 4_575 ? C1 O1 Ru1 Ru1 -0.5(3) . . . 9_776 ? C1 O1 Ru1 Br1 179.5(3) . . . . ? Ru1 Br1 Ru1 O1 -13(31) 9_777 . . . ? Ru1 Br1 Ru1 O1 167(100) 9_777 . . 2_775 ? Ru1 Br1 Ru1 O1 -103(100) 9_777 . . 3_755 ? Ru1 Br1 Ru1 O1 77(100) 9_777 . . 4_575 ? Ru1 Br1 Ru1 Ru1 0(27) 9_777 . . 9_776 ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 28.63 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 0.990 _refine_diff_density_min -0.387 _refine_diff_density_rms 0.110