#------------------------------------------------------------------------------ #$Date: 2018-09-10 03:33:33 +0100 (Mon, 10 Sep 2018) $ #$Revision: 210728 $ #$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108851.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_7108851 loop_ _publ_author_name 'Kosaka, Wataru' 'Yamagishi, Kayo' 'Yoshida, Hiroki' 'Matsuda, Ryotaro' 'Kitagawa, Susumu' 'Takata, Masaki' 'Miyasaka, Hitoshi' _publ_section_title ; CO2 superabsorption in a paddlewheel-type Ru dimer chain compound: gate-open performance dependent on inter-chain interactions. ; _journal_coden_ASTM CHCOFS _journal_issue 16 _journal_name_full ; Chemical Communications (Cambridge, United Kingdom) ; _journal_page_first 1594 _journal_page_last 1596 _journal_paper_doi 10.1039/c2cc36153a _journal_volume 49 _journal_year 2013 _chemical_formula_sum 'C40 H24 F4 N2 O8 Rh2' _chemical_formula_weight 942.43 _chemical_name_common (Rh2(p-F-PhCO2)4(phz)) _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 65.996(5) _cell_angle_beta 66.173(6) _cell_angle_gamma 65.291(6) _cell_formula_units_Z 1 _cell_length_a 9.8967(7) _cell_length_b 10.9360(8) _cell_length_c 11.3457(7) _cell_measurement_temperature 195(1) _cell_volume 977.72(13) _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 0.799090 _diffrn_source synchrotron _exptl_crystal_density_diffrn 1.6006 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936.00 _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 ' ?' _pd_proc_ls_profile_function 'split Pearson VII function' _pd_proc_ls_prof_R_factor 0.01687 _pd_proc_ls_prof_wR_expected 0.00671 _pd_proc_ls_prof_wR_factor 0.02556 _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 3.8091 _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 0.00427 _refine_ls_R_Fsqd_factor 0.00425 _refine_ls_R_I_factor 0.00966 _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 Rh-pF-phz-dry _cod_original_cell_volume 977.7(1) _cod_database_code 7108851 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 0.338(6) 0.734(5) 0.066(7) 1 2 i Uiso 0.01475 C C2 0.246(7) 0.864(5) 0.107(5) 1 2 i Uiso 0.01475 C C3 0.090(8) 0.900(6) 0.144(6) 1 2 i Uiso 0.01475 C C4 -0.002(6) 0.023(6) 0.184(6) 1 2 i Uiso 0.01475 C C5 0.066(6) 0.112(5) 0.186(6) 1 2 i Uiso 0.01475 C C6 0.222(7) 0.077(6) 0.149(6) 1 2 i Uiso 0.01475 C C7 0.314(7) 0.953(6) 0.110(6) 1 2 i Uiso 0.01475 C C8 0.491(7) 0.338(6) 0.243(4) 1 2 i Uiso 0.01475 C C9 0.475(7) 0.250(5) 0.385(5) 1 2 i Uiso 0.01475 C C10 0.588(7) 0.217(6) 0.448(6) 1 2 i Uiso 0.01475 C C11 0.569(6) 0.132(6) 0.582(7) 1 2 i Uiso 0.01475 C C12 0.442(7) 0.079(4) 0.656(5) 1 2 i Uiso 0.01475 C C13 0.331(7) 0.116(6) 0.589(6) 1 2 i Uiso 0.01475 C C14 0.347(7) 0.200(7) 0.455(6) 1 2 i Uiso 0.01475 C C15 0.020(9) 0.505(6) 0.115(6) 1 2 i Uiso 0.01475 C C16 0.033(6) 0.513(6) 0.230(6) 1 2 i Uiso 0.01475 C C17 0.094(7) 0.442(6) 0.676(5) 1 2 i Uiso 0.01475 C C18 0.241(6) 0.402(6) 0.692(5) 1 2 i Uiso 0.01475 C C19 0.261(6) 0.405(5) 0.804(6) 1 2 i Uiso 0.01475 C C20 0.130(8) 0.452(7) 0.904(6) 1 2 i Uiso 0.01475 C O1 0.265(4) 0.669(4) 0.060(4) 1 2 i Uiso 0.01475 O O2 0.482(4) 0.701(4) 0.037(4) 1 2 i Uiso 0.01475 O O3 0.377(4) 0.380(4) 0.200(4) 1 2 i Uiso 0.01475 O O4 0.599(4) 0.390(4) 0.187(4) 1 2 i Uiso 0.01475 O F1 -0.021(3) 0.229(2) 0.225(3) 1 2 i Uiso 0.01475 F F2 0.426(4) -0.006(3) 0.787(3) 1 2 i Uiso 0.01475 F N1 0.147(5) 0.456(5) 0.017(6) 1 2 i Uiso 0.01475 N Rh1 0.3827(8) 0.4864(8) 0.006(1) 1 2 i Uiso 0.01226 Rh H3 0.04489 0.83908 0.1428 1 2 i Uiso 0.01771 H H4 -0.11177 0.04696 0.21034 1 2 i Uiso 0.01771 H H6 0.26758 0.13766 0.15062 1 2 i Uiso 0.01771 H H7 0.4241 0.92925 0.0839 1 2 i Uiso 0.01771 H H10 0.67548 0.25108 0.39977 1 2 i Uiso 0.01771 H H11 0.6448 0.10886 0.6256 1 2 i Uiso 0.01771 H H13 0.2435 0.08197 0.63731 1 2 i Uiso 0.01771 H H14 0.27146 0.22329 0.41138 1 2 i Uiso 0.01771 H H16 0.13252 0.48544 0.24194 1 2 i Uiso 0.01771 H H17 0.08236 0.43865 0.59809 1 2 i Uiso 0.01771 H H18 0.33169 0.36979 0.62536 1 2 i Uiso 0.01771 H H19 0.36069 0.37784 0.81564 1 2 i Uiso 0.01771 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Rh Rh -1.0036 1.1392 '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 118(5) 1_555 1_555 C3 C2 C1 119(5) 1_555 1_555 C7 C2 C1 123(5) 1_555 1_555 O1 C2 C4 121(4) 1_555 1_565 O2 C2 C6 124(3) 1_555 1_565 C2 C3 C4 120(6) 1_555 1_565 C1 C3 C5 123(3) 1_555 1_565 O1 C3 C6 122(3) 1_555 1_565 C2 C7 C6 121(6) 1_555 1_565 C5 C7 C1 121(3) 1_565 1_555 O2 C1 O1 125(4) 1_555 1_555 O2 C1 C2 118(5) 1_555 1_555 O1 C1 C2 117(5) 1_555 1_555 C5 C4 C3 121(6) 1_555 1_545 F1 C4 C2 121(3) 1_555 1_545 C5 C6 C7 120(7) 1_555 1_545 F1 C6 C2 121(3) 1_555 1_545 F1 C5 C6 120(6) 1_555 1_555 F1 C5 C4 121(5) 1_555 1_555 C6 C5 C4 119(5) 1_555 1_555 C14 C9 C10 120(5) 1_555 1_555 C14 C9 C8 119(6) 1_555 1_555 C10 C9 C8 121(6) 1_555 1_555 O3 C9 C13 121(4) 1_555 1_555 O4 C9 C11 123(4) 1_555 1_555 C9 C14 C13 120(5) 1_555 1_555 C12 C14 C8 122(3) 1_555 1_555 O3 C14 C11 118(3) 1_555 1_555 C11 C10 C9 119(6) 1_555 1_555 C12 C10 C8 120(3) 1_555 1_555 O4 C10 C13 117(3) 1_555 1_555 O3 C8 O4 123(4) 1_555 1_555 O3 C8 C9 117(6) 1_555 1_555 O4 C8 C9 118(5) 1_555 1_555 C14 C13 C12 122(6) 1_555 1_555 C9 C13 F2 121(3) 1_555 1_555 C10 C11 C12 123(6) 1_555 1_555 C9 C11 F2 121(3) 1_555 1_555 F2 C12 C13 121(6) 1_555 1_555 F2 C12 C11 122(6) 1_555 1_555 C13 C12 C11 117(4) 1_555 1_555 C15 N1 C20 121(4) 1_555 1_554 C19 N1 C20 119(3) 1_554 2_566 C16 N1 C15 120(3) 1_555 2_565 N1 C15 C16 123(7) 1_555 1_555 N1 C15 C20 117(6) 1_555 2_566 C16 C15 C20 120(7) 1_555 2_566 C17 C15 N1 119(4) 2_566 2_565 C20 C15 C19 118(5) 1_554 2_566 C18 C15 C15 118(5) 2_566 2_565 N1 C20 C19 120(7) 1_556 1_555 N1 C20 C15 122(6) 1_556 2_566 C19 C20 C15 118(7) 1_555 2_566 C18 C20 N1 119(4) 1_555 2_566 C15 C20 C16 122(5) 1_556 2_566 C18 C19 C20 119(6) 1_555 1_555 N1 C19 C17 120(3) 1_556 1_555 C19 C18 C17 122(5) 1_555 1_555 C16 C17 C18 120(6) 2_566 1_555 C17 C16 C15 120(6) 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 1.41(7) 1_565 C1 O2 1.24(5) 1_555 C1 O1 1.24(5) 1_555 C1 C2 1.48(5) 1_555 C4 C5 1.41(6) 1_555 C6 C7 1.41(7) 1_545 C5 F1 1.34(4) 1_555 C5 C6 1.35(7) 1_555 O2 Rh1 2.05(4) 2_665 O1 Rh1 2.05(4) 1_555 C9 C14 1.40(6) 1_555 C9 C10 1.41(7) 1_555 C10 C11 1.41(8) 1_555 C8 O3 1.24(5) 1_555 C8 O4 1.24(6) 1_555 C8 C9 1.48(6) 1_555 C13 C14 1.41(7) 1_555 C11 C12 1.41(6) 1_555 C12 F2 1.38(5) 1_555 C12 C13 1.41(7) 1_555 O4 Rh1 2.03(4) 2_665 O3 Rh1 2.03(4) 1_555 N1 Rh1 2.43(4) 1_555 C15 N1 1.38(7) 1_555 C15 C16 1.40(6) 1_555 C15 C20 1.44(5) 2_566 C20 N1 1.38(7) 1_556 C19 C20 1.40(6) 1_555 C18 C19 1.38(6) 1_555 C17 C18 1.40(7) 1_555 C16 C17 1.34(7) 2_566 Rh1 Rh1 2.41(1) 2_665