#------------------------------------------------------------------------------ #$Date: 2016-03-26 01:42:01 +0000 (Sat, 26 Mar 2016) $ #$Revision: 180192 $ #$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108853.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7108853 loop_ _publ_author_name 'Wataru Kosaka' 'Kayo Yamagishi' 'Hiroki Yoshida' 'Ryotaro Matsuda' 'Susumu Kitagawa' 'Masaki Takata' 'Hitoshi Miyasaka' _publ_section_title ; CO2 superabsorption in a paddlewheel-type Ru dimer chain compound: gate_open performance dependent on inter-chain interactions ; _journal_name_full Chem.Commun. _journal_page_first 1594 _journal_paper_doi 10.1039/c2cc36153a _journal_volume 49 _journal_year 2012 _chemical_formula_sum 'C40 H24 F4 N2 O8 Ru2' _chemical_formula_weight 938.760 _chemical_name_common (Ru2(p-F-PhCO2)4(phz)) _chemical_name_systematic ' ?' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.866(5) _cell_angle_beta 66.143(6) _cell_angle_gamma 65.088(7) _cell_formula_units_Z 1 _cell_length_a 9.9825(8) _cell_length_b 10.9906(8) _cell_length_c 11.4527(7) _cell_measurement_temperature 195(1) _cell_volume 998.22(14) _computing_cell_refinement 'RIETAN-FP (Izumi and Momma, 2007)' _computing_molecular_graphics 'VESTA (Momma and Izumi, 2008)' _computing_structure_refinement 'RIETAN-FP (Izumi and Momma, 2007)' _computing_structure_solution FOX _diffrn_ambient_temperature 195(1) _diffrn_detector 'imaging plate' _diffrn_measurement_device_type debye-scherrer _diffrn_radiation_monochromator 'Si crystal' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.799020 _diffrn_source synchrotron _exptl_crystal_density_diffrn 1.5616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 932.00 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.0100 _pd_meas_2theta_range_max 50.0000 _pd_meas_2theta_range_min 3.0000 _pd_meas_number_of_points 4701 _pd_meas_scan_method step _pd_proc_2theta_range_inc 0.0100 _pd_proc_2theta_range_max 50.0000 _pd_proc_2theta_range_min 3.0000 _pd_proc_ls_background_function 'composite background function' _pd_proc_ls_pref_orient_corr ' none' _pd_proc_ls_profile_function 'split Pearson VII function' _pd_proc_ls_prof_R_factor 0.01836 _pd_proc_ls_prof_wR_expected 0.00661 _pd_proc_ls_prof_wR_factor 0.02733 _pd_spec_mounting ' ?' _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _refine_diff_density_max 0.0 _refine_diff_density_min 0.0 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 4.1355 _refine_ls_hydrogen_treatment riding _refine_ls_matrix_type full _refine_ls_number_constraints 26 _refine_ls_number_parameters 91 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.00901 _refine_ls_R_Fsqd_factor 0.00901 _refine_ls_R_I_factor 0.01905 _refine_ls_shift/su_max 0.0 _refine_ls_weighting_details 1/y~i~ _refine_ls_weighting_scheme sigma _cod_data_source_file c2cc36153a.txt _cod_data_source_block Ru-pF-Phz-dry _cod_original_cell_volume 998.2(1) _cod_database_code 7108853 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol C1 0.346(7) 0.731(6) 0.075(7) 1 2 i Uiso 0.0094 C C2 0.252(7) 0.863(6) 0.114(7) 1 2 i Uiso 0.0094 C C3 0.096(8) 0.898(7) 0.157(7) 1 2 i Uiso 0.0094 C C4 0.005(7) 0.018(7) 0.194(6) 1 2 i Uiso 0.0094 C C5 0.077(7) 0.101(6) 0.189(7) 1 2 i Uiso 0.0094 C C6 0.231(8) 0.073(7) 0.146(7) 1 2 i Uiso 0.0094 C C7 0.325(7) 0.953(7) 0.106(6) 1 2 i Uiso 0.0094 C C8 0.491(9) 0.331(8) 0.241(5) 1 2 i Uiso 0.0094 C C9 0.477(8) 0.246(6) 0.381(6) 1 2 i Uiso 0.0094 C C10 0.595(8) 0.211(8) 0.438(7) 1 2 i Uiso 0.0094 C C11 0.580(8) 0.134(7) 0.567(7) 1 2 i Uiso 0.0094 C C12 0.446(8) 0.091(5) 0.636(5) 1 2 i Uiso 0.0094 C C13 0.332(7) 0.129(7) 0.579(7) 1 2 i Uiso 0.0094 C C14 0.349(8) 0.206(7) 0.450(6) 1 2 i Uiso 0.0094 C C15 0.024(9) 0.505(7) 0.111(7) 1 2 i Uiso 0.0094 C C16 0.042(7) 0.516(7) 0.224(7) 1 2 i Uiso 0.0094 C C17 0.081(8) 0.433(6) 0.684(6) 1 2 i Uiso 0.0094 C C18 0.229(7) 0.394(7) 0.696(6) 1 2 i Uiso 0.0094 C C19 0.255(7) 0.403(6) 0.801(6) 1 2 i Uiso 0.0094 C C20 0.127(8) 0.454(7) 0.904(7) 1 2 i Uiso 0.0094 C O1 0.274(5) 0.664(4) 0.070(4) 1 2 i Uiso 0.0094 O O2 0.488(5) 0.694(5) 0.046(4) 1 2 i Uiso 0.0094 O O3 0.371(5) 0.389(4) 0.205(4) 1 2 i Uiso 0.0094 O O4 0.607(4) 0.370(5) 0.179(4) 1 2 i Uiso 0.0094 O F1 -0.011(4) 0.218(3) 0.227(3) 1 2 i Uiso 0.0094 F F2 0.429(4) 0.010(3) 0.768(3) 1 2 i Uiso 0.0094 F N1 0.151(6) 0.457(5) 0.013(6) 1 2 i Uiso 0.0094 N Ru1 0.388(1) 0.489(1) 0.006(1) 1 2 i Uiso 0.01361 Ru H3 0.04924 0.83724 0.16065 1 2 i Uiso 0.01129 H H4 -0.10392 0.04013 0.22458 1 2 i Uiso 0.01129 H H6 0.27839 0.13424 0.14169 1 2 i Uiso 0.01129 H H7 0.43367 0.93085 0.07603 1 2 i Uiso 0.01129 H H10 0.68477 0.23929 0.3901 1 2 i Uiso 0.01129 H H11 0.65854 0.10944 0.60673 1 2 i Uiso 0.01129 H H13 0.24239 0.1002 0.62682 1 2 i Uiso 0.01129 H H14 0.2706 0.23007 0.41015 1 2 i Uiso 0.01129 H H16 0.14249 0.48945 0.23249 1 2 i Uiso 0.01129 H H17 0.06606 0.42585 0.61041 1 2 i Uiso 0.01129 H H18 0.31596 0.35923 0.62938 1 2 i Uiso 0.01129 H H19 0.35555 0.37642 0.80913 1 2 i Uiso 0.01129 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ru Ru -1.0980 1.0370 'International Tables for Crystallography, Vol. C' C C 0.0033 0.0021 'International Tables for Crystallography, Vol. C' O O 0.0113 0.0079 'International Tables for Crystallography, Vol. C' H H 0.0000 0.0000 'International Tables for Crystallography, Vol. C' N N 0.0063 0.0043 'International Tables for Crystallography, Vol. C' F F 0.0186 0.0133 'International Tables for Crystallography, Vol. C' 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 C3 C2 C7 119(5) 1_555 1_555 C3 C2 C1 120(7) 1_555 1_555 C7 C2 C1 120(6) 1_555 1_555 O1 C2 C4 121(4) 1_555 1_565 O2 C2 C6 124(4) 1_555 1_565 C2 C3 C4 123(7) 1_555 1_565 C5 C3 C1 123(4) 1_565 1_555 C6 C3 O1 120(4) 1_565 1_555 C6 C7 C2 117(6) 1_565 1_555 C5 C7 C1 119(3) 1_565 1_555 C4 C7 O2 116(3) 1_565 1_555 O1 C1 O2 123(5) 1_555 1_555 O1 C1 C2 117(6) 1_555 1_555 O2 C1 C2 120(7) 1_555 1_555 C5 C4 C3 117(6) 1_555 1_545 C5 C6 C7 120(7) 1_555 1_545 F1 C6 C2 119(3) 1_555 1_545 F1 C5 C4 118(6) 1_555 1_555 F1 C5 C6 119(7) 1_555 1_555 C4 C5 C6 123(6) 1_555 1_555 C1 O2 Ru1 119(4) 1_555 2_665 C1 O1 Ru1 121(4) 1_555 1_555 C14 C9 C10 123(6) 1_555 1_555 C14 C9 C8 117(6) 1_555 1_555 C10 C9 C8 120(7) 1_555 1_555 C13 C9 O3 120(4) 1_555 1_555 O4 C9 C11 121(4) 1_555 1_555 C13 C14 C9 119(6) 1_555 1_555 C12 C14 C8 121(4) 1_555 1_555 O3 C14 C11 117(4) 1_555 1_555 C11 C10 C9 119(7) 1_555 1_555 C12 C10 C8 118(4) 1_555 1_555 O4 C10 C13 115(3) 1_555 1_555 O4 C8 O3 123(5) 1_555 1_555 O4 C8 C9 117(6) 1_555 1_555 O3 C8 C9 117(7) 1_555 1_555 C14 C13 C12 119(6) 1_555 1_555 C9 C13 F2 119(4) 1_555 1_555 C10 C11 C12 117(6) 1_555 1_555 C9 C11 F2 116(4) 1_555 1_555 C13 C12 F2 119(6) 1_555 1_555 C13 C12 C11 123(5) 1_555 1_555 F2 C12 C11 118(6) 1_555 1_555 C8 O4 Ru1 117(4) 1_555 2_665 C8 O3 Ru1 119(4) 1_555 1_555 C16 O3 Ru1 124(2) 1_555 2_665 C15 N1 C20 118(4) 1_555 1_554 C20 N1 Ru1 124(5) 1_554 1_555 C20 N1 C19 118(4) 2_566 1_554 C16 N1 C15 119(4) 1_555 2_565 N1 C15 C16 121(7) 1_555 1_555 N1 C15 C20 119(7) 1_555 2_566 C16 C15 C20 120(8) 1_555 2_566 C20 C15 C19 119(5) 1_554 2_566 C17 C15 N1 119(4) 2_566 2_565 C18 C15 C15 118(5) 2_566 2_565 N1 C20 C19 120(7) 1_556 1_555 N1 C20 C15 123(7) 1_556 2_566 C19 C20 C15 117(8) 1_555 2_566 C15 C20 C16 122(5) 1_556 2_566 N1 C20 C18 117(4) 2_566 1_555 C18 C19 C20 119(7) 1_555 1_555 N1 C19 C17 120(4) 1_556 1_555 C19 C18 C17 123(6) 1_555 1_555 C16 C17 C18 120(7) 2_566 1_555 C17 C16 C15 120(7) 2_566 1_555 C17 C16 O1 120(4) 2_566 1_555 C18 C16 N1 118(3) 2_566 1_555 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C2 C3 1.35(8) 1_555 C2 C7 1.41(7) 1_555 C3 C4 1.37(8) 1_565 C1 O1 1.24(6) 1_555 C1 O2 1.24(6) 1_555 C1 C2 1.50(6) 1_555 C4 C5 1.35(7) 1_555 C6 C7 1.39(8) 1_545 C5 F1 1.34(5) 1_555 C5 C6 1.35(8) 1_555 O2 Ru1 2.05(4) 2_665 O1 Ru1 2.05(4) 1_555 C9 C14 1.35(7) 1_555 C9 C10 1.41(8) 1_555 C10 C11 1.35(9) 1_555 C8 O4 1.24(6) 1_555 C8 O3 1.24(7) 1_555 C8 C9 1.48(7) 1_555 C13 C14 1.35(7) 1_555 C11 C12 1.41(7) 1_555 C12 C13 1.38(7) 1_555 C12 F2 1.38(5) 1_555 C12 C11 1.41(7) 1_555 O4 Ru1 2.05(4) 2_665 O3 Ru1 2.05(4) 1_555 N1 Ru1 2.50(5) 1_555 C15 N1 1.38(8) 1_555 C15 C16 1.44(7) 1_555 C15 C20 1.44(5) 2_566 C20 N1 1.38(8) 1_556 C19 C20 1.43(7) 1_555 C18 C19 1.38(7) 1_555 C17 C18 1.40(7) 1_555 C16 C17 1.34(8) 2_566 Ru1 Ru1 2.29(1) 2_665