Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'M. Stanley Whittingham' 'Arthur Dobley' 'Masatsugu Suzuki' 'Curtis Weeks' 'Peter Y. Zavalij' _publ_contact_author_name 'Prof M. Stanley Whittingham' _publ_contact_author_address ; Institute for Materials Research State University of New York at Binghamton Veatl Parkway East Binghamton NY 13902-6016 UNITED STATES OF AMERICA ; _publ_contact_author_email 'STANWHIT@BINGHAMTON.EDU' _publ_requested_journal 'Journal of Materials Chemistry' _publ_section_title ; The One Dimensional Chain Structures of Vanadyl Glycolate and Vanadyl Acetate ; data_CWRT_phase_1 _database_code_CSD 192052 _pd_phase_name CWRT # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common 'Vanadyl diacetate' _chemical_formula_moiety ? _chemical_formula_structural 'VO(CH3COO)2' _chemical_formula_analytical ? _chemical_formula_sum 'V2 O10 C8 H12' _chemical_formula_weight 740.16 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source V V 4.00 .035 2.110 International_Tables_Vol_IV_Table_2.3.1 O O 20.00 .047 .032 International_Tables_Vol_IV_Table_2.3.1 C C 16.00 .017 .009 International_Tables_Vol_IV_Table_2.3.1 H H 24.00 .000 .000 International_Tables_Vol_IV_Table_2.3.1 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c 21' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,z x,-y,1/2+z -x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,1/2+z _cell_length_a 14.0654(4) _cell_length_b 6.8771(2) _cell_length_c 6.9255(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 669.90(6) _cell_formula_units_Z 2 _cell_measurement_temperature ? _cell_calib_special_details ? _cell_special_details ; ? ; _pd_spec_size_axial 25 # mm _pd_spec_size_equat 25 # mm _pd_spec_size_thick 1 # mm _pd_spec_mounting 'packed powder pellet' _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? #_pd_prep_conditions ? #_pd_prep_cool_rate ? # K/min #_pd_prep_pressure ? # kPa #_pd_prep_temperature ? # K _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.8346(2) _exptl_crystal_density_method ? _exptl_crystal_F_000 372 _exptl_absorpt_coefficient_mu 12.9 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_ambient_environment air _diffrn_radiation_probe x-ray loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type 1.540562 1.000 CuK\a~1~ 1.544390 .500 CuK\a~2~ _diffrn_detector 'Ge solid state detector' _diffrn_radiation_monochromator ? _diffrn_measurement_device 'Scintag XDS2000' _diffrn_measurement_method '\w/\q' _diffrn_reflns_number ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 45.5 _computing_data_collection ? _computing_cell_refinement 'CSD' _computing_data_reduction 'CSD' _computing_structure_solution 'CSD' _computing_structure_refinement 'CSD' _computing_molecular_graphics ? _computing_publication_material 'CSD (Akeslrud et al, 1993)' #Akselrud, L.G., Zavalii, P.Y., Grin, Yu.N., #Pecharsky, V.K., Baumgartner, B., Wolfel, E. #(1993) Materials Science Forum, v.133-136, 335-340 _pd_meas_scan_method step _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 10 _pd_meas_2theta_range_max 91 _pd_meas_2theta_range_inc 0.02 _pd_meas_step_count_time 30 #============================================================================= # 8. REFINEMENT DATA # Use this field to give any special details about # about the processing of the powder pattern _pd_proc_ls_special_details ; ? ; # The next two items are given as text _pd_proc_ls_profile_function pseudo-Voit _pd_proc_ls_pref_orient_corr ; Preffered orientation was refined using CSD formula (Pecharskii, Akselrud & Zavalii, 1987): I~corr~=I~obs~/[1+(\t^2^-1)^.^sin^2^\f]^1/2^ Axis 0 0 1, \t=4.77(4) ; #Pecharskii V.K., Akselrud L.G., Zavalii P.Yu. #(1987) Soviet Physics Crystallogr., 32, 514-516. _pd_proc_ls_prof_R_factor 0.098 _pd_proc_ls_prof_wR_factor 0.122 _pd_proc_ls_prof_wR_expected 0.035 _refine_ls_R_factor_I 0.070 _refine_ls_R_factor_Fsqd ? _refine_ls_R_factor_all ? _refine_special_details ; ? ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme '1/[Y~i~+\s(Y~i~)]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 0 _refine_ls_number_parameters 24 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_shift/esd_max ? _refine_ls_shift/esd_mean ? _refine_diff_density_max ? _refine_diff_density_min ? # The next three fields give the 2-theta minimum, # maximum and increment in deg for the intensities # used in the refinement _pd_proc_2theta_range_min 10 _pd_proc_2theta_range_max 91 _pd_proc_2theta_range_inc 0.02 # Give appropriate details in the next two fields _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The next field gives the wavelength used in processing the pattern #_pd_proc_wavelength ? #============================================================================= # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_type_symbol _atom_site_occupancy V 0 0.02528(1) 0.50000 Uiso 0.0279(3) 4 V . O1 0 0.1158(4) 0.7260(10) Uiso 0.0189(11) 4 O . O2 0.1014(2) 0.1750(3) 0.0404(7) Uiso 0.0149(11) 8 O . O3 0.0928(2) 0.1814(4) 0.3652(7) Uiso 0.0265(12) 8 O . C1 0.1322(2) 0.2276(5) 0.2094(12) Uiso 0.0177(14) 8 C . C2 0.2969(2) 0.1002(4) 0.7003(9) Uiso 0.052(2) 8 C . 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 V O1 1.684 . yes V O3 1.931 . yes V O3 1.931 2_555 yes V O2 2.002 3_555 yes V O2 2.002 4_555 yes V O1 2.131 3_554 yes O2 C1 1.299(9) . yes O3 C1 1.253(9) . yes C1 C2 1.550(5) 8_554 yes 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 O1 V O3 104.12 . . no O1 V O3 104.12 . 2_555 no O1 V O2 97.13 . 3_555 no O1 V O2 97.13 . 4_555 no O1 V O1 174.61 . 3_554 no O3 V O3 85.09 . 2_555 no O3 V O2 88.17 . 3_555 no O3 V O2 158.68 . 4_555 no O3 V O1 79.77 . 3_554 no O3 V O2 158.68 2_555 3_555 no O3 V O2 88.17 2_555 4_555 no O3 V O1 79.77 2_555 3_554 no O2 V O2 90.87 3_555 4_555 no O2 V O1 79.13 3_555 3_554 no O2 V O1 79.13 4_555 3_554 no V O1 V 131.24 . 3_555 no C1 O2 V 123.70 . 3_554 no C1 O3 V 148.84 . . no O3 C1 O2 123.9(5) . . no O3 C1 C2 120.9(5) . 8_554 no O2 C1 C2 113.0(4) . 8_554 no 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_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 V O1 V 135.8 . . 3_555 no O3 V O1 V -135.8 2_555 . 3_555 no O2 V O1 V -45.9 3_555 . 3_555 no O2 V O1 V 45.9 4_555 . 3_555 no O1 V O1 V .0 3_554 . 3_555 no O1 V O3 C1 172.3 . . . no O3 V O3 C1 68.9 2_555 . . no O2 V O3 C1 90.8 3_555 . . no O2 V O3 C1 -3.1 4_555 . . no O1 V O3 C1 -11.5 3_554 . . no O1 V O3 C1 -172.3 . 2_555 2_555 no O3 V O3 C1 -68.9 . 2_555 2_555 no O2 V O3 C1 3.1 3_555 2_555 2_555 no O2 V O3 C1 -90.8 4_555 2_555 2_555 no O1 V O3 C1 11.5 3_554 2_555 2_555 no O1 V O2 C1 -13.4 . 3_555 3_555 no O3 V O2 C1 117.4 . 3_555 3_555 no O3 V O2 C1 171.1 2_555 3_555 3_555 no O2 V O2 C1 83.9 4_555 3_555 3_555 no O1 V O2 C1 162.6 3_554 3_555 3_555 no O1 V O2 C1 13.4 . 4_555 4_555 no O3 V O2 C1 -171.1 . 4_555 4_555 no O3 V O2 C1 -117.4 2_555 4_555 4_555 no O2 V O2 C1 -83.9 3_555 4_555 4_555 no O1 V O2 C1 -162.6 3_554 4_555 4_555 no O1 V O1 V -180.0 . 3_554 3_554 no O3 V O1 V -43.4 . 3_554 3_554 no O3 V O1 V 43.4 2_555 3_554 3_554 no O2 V O1 V 133.5 3_555 3_554 3_554 no O2 V O1 V -133.5 4_555 3_554 3_554 no V O2 C1 O3 11.0 3_554 . . no V O2 C1 C2 174.0 3_554 . 8_554 no V O3 C1 O2 -11.1 . . . no V O3 C1 C2 172.8 . . 8_554 no #============================================================================= data_ZW28_phase_1 _database_code_CSD 192053 _audit_creation_method 'CSD2CIF created by Peter Y. ZAVALIJ' _pd_phase_name ZW28 # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common 'Vanadyl glycolate' _chemical_formula_moiety ? _chemical_formula_structural 'VO(OCH2CH2O)' _chemical_formula_analytical ? _chemical_formula_sum 'V4 C8 O12 H16' _chemical_formula_weight 1016 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source V V 8.00 .035 2.110 International_Tables_Vol_IV_Table_2.3.1 C C 16.00 .017 .009 International_Tables_Vol_IV_Table_2.3.1 O O 24.00 .047 .032 International_Tables_Vol_IV_Table_2.3.1 H H 32.00 .000 .000 International_Tables_Vol_IV_Table_2.3.1 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,-1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,-1/2+z _cell_length_a 9.2707(8) _cell_length_b 9.7345(9) _cell_length_c 9.9132(8) _cell_angle_alpha 90 _cell_angle_beta 106.029(3) _cell_angle_gamma 90 _cell_volume 859.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature ? _cell_calib_special_details ? _cell_special_details ; ? ; _pd_spec_size_axial 25 # mm _pd_spec_size_equat 25 # mm _pd_spec_size_thick 1 # mm _pd_spec_mounting 'packed powder pellet' _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? #_pd_prep_conditions ? #_pd_prep_cool_rate ? # K/min #_pd_prep_pressure ? # kPa #_pd_prep_temperature ? # K _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.9620(5) _exptl_crystal_density_method ? _exptl_crystal_F_000 504 _exptl_absorpt_coefficient_mu 19.36 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_ambient_environment air _diffrn_radiation_probe x-ray loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type 1.540562 1.000 CuK\a~1~ 1.544390 .500 CuK\a~2~ _diffrn_detector 'Ge solid state detector' _diffrn_radiation_monochromator ? _diffrn_measurement_device 'Scintag XDS2000' _diffrn_measurement_method '\w/\q' _diffrn_reflns_number ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 42.5 _computing_data_collection ? _computing_cell_refinement 'CSD' _computing_data_reduction 'CSD' _computing_structure_solution 'CSD' _computing_structure_refinement 'CSD' _computing_molecular_graphics ? _computing_publication_material 'CSD (Akeslrud et al, 1993)' #Akselrud, L.G., Zavalii, P.Y., Grin, Yu.N., #Pecharsky, V.K., Baumgartner, B., Wolfel, E. #(1993) Materials Science Forum, v.133-136, 335-340 _pd_meas_scan_method step _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_range_min 8 _pd_meas_2theta_range_max 85 _pd_meas_2theta_range_inc 0.03 _pd_meas_step_count_time 35 #============================================================================= # 8. REFINEMENT DATA # Use this field to give any special details about # about the processing of the powder pattern _pd_proc_ls_special_details ; ? ; # The next two items are given as text _pd_proc_ls_profile_function pseudo-Voit _pd_proc_ls_pref_orient_corr ; Preffered orientation was refined using CSD formula (Pecharskii, Akselrud & Zavalii, 1987): I~corr~=I~obs~/[1+(\t^2^-1)^.^sin^2^\f]^1/2^ Axis 0 0 1, \t=1.26(4) ; #Pecharskii V.K., Akselrud L.G., Zavalii P.Yu. #(1987) Soviet Physics Crystallogr., 32, 514-516. _pd_proc_ls_prof_R_factor 0.107 _pd_proc_ls_prof_wR_factor 0.108 _pd_proc_ls_prof_wR_expected 0.033 _refine_ls_R_factor_I 0.061 _refine_ls_R_factor_Fsqd ? _refine_ls_R_factor_all ? _refine_special_details ; ? ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme '1/[Y~i~+\s(Y~i~)]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 261 _refine_ls_number_parameters 42 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_shift/esd_max ? _refine_ls_shift/esd_mean ? _refine_diff_density_max ? _refine_diff_density_min ? # The next three fields give the 2-theta minimum, # maximum and increment in deg for the intensities # used in the refinement _pd_proc_2theta_range_min ? _pd_proc_2theta_range_max 85 _pd_proc_2theta_range_inc ? # Give appropriate details in the next two fields _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The next field gives the wavelength used in processing the pattern #_pd_proc_wavelength ? #============================================================================= # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_type_symbol _atom_site_occupancy V -0.0165(5) 0.1239(4) 0.0917(5) Uiso 0.0109(8) 8 V . C1 0.271(3) 0.030(2) 0.270(3) Uiso 0.056(10) 8 C . C2 0.279(3) 0.016(2) 0.132(2) Uiso 0.043(10) 8 C . O1 -0.0115(11) 0.2673(12) 0.0192(11) Uiso 0.017(4) 8 O . O2 0.1426(15) 0.1002(11) 0.2785(13) Uiso 0.024(5) 8 O . O3 0.1285(14) 0.0232(14) 0.032(2) Uiso 0.030(5) 8 O . H1 0.25175 -0.08639 0.27265 Uiso 0.05066 8 H . H2 0.37207 0.03481 0.33776 Uiso 0.05066 8 H . H3 0.33618 0.12836 0.12806 Uiso 0.05066 8 H . H4 0.37036 -0.03659 0.11670 Uiso 0.05066 8 H . 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 V O1 1.576(12) . yes V O3 1.888(15) . yes V O2 1.976(15) 2_555 yes V O3 1.981(15) 3_555 yes V O2 2.037(14) . yes C1 H2 .989 . yes C1 H1 1.150 . yes C1 O2 1.39(3) . yes C1 C2 1.40(4) . yes C2 H4 1.037 . yes C2 H3 1.218 . yes C2 O3 1.47(3) . yes 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 O1 V O3 101.7(6) . . no O1 V O2 119.8(6) . 2_555 no O1 V O3 115.8(6) . 3_555 no O1 V O2 114.2(6) . . no O3 V O2 138.2(6) . 2_555 no O3 V O3 74.2(6) . 3_555 no O3 V O2 80.1(6) . . no O2 V O3 90.8(6) 2_555 3_555 no O2 V O2 78.7(5) 2_555 . no O3 V O2 127.2(6) 3_555 . no H2 C1 H1 98.93 . . no H2 C1 O2 127.17 . . no H2 C1 C2 111.65 . . no H1 C1 O2 109.97 . . no H1 C1 C2 88.50 . . no O2 C1 C2 112.3(20) . . no H4 C2 H3 93.47 . . no H4 C2 C1 117.03 . . no H4 C2 O3 125.85 . . no H3 C2 C1 94.82 . . no H3 C2 O3 106.17 . . no C1 C2 O3 111.0(19) . . no C1 O2 V 139.7(13) . 2_555 no C1 O2 V 114.8(13) . . no V O2 V 99.7(6) 2_555 . no C2 O3 V 115.9(13) . . no C2 O3 V 128.3(13) . 3_555 no V O3 V 105.8(7) . 3_555 no 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_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 V O3 C2 97.6 . . . no O1 V O3 V 113.8 . . 3_555 no O2 V O3 C2 -75.7 2_555 . . no O2 V O3 V -72.9 2_555 . 3_555 no O3 V O3 C2 148.6 3_555 . . no O3 V O3 V .0 3_555 . 3_555 no O2 V O3 C2 -15.2 . . . no O2 V O3 V 133.4 . . 3_555 no O1 V O2 C1 112.3 . 2_555 2_555 no O1 V O2 V 98.4 . 2_555 2_555 no O3 V O2 C1 -75.2 . 2_555 2_555 no O3 V O2 V -74.0 . 2_555 2_555 no O3 V O2 C1 -8.3 3_555 2_555 2_555 no O3 V O2 V -141.0 3_555 2_555 2_555 no O2 V O2 C1 136.1 . 2_555 2_555 no O2 V O2 V -13.1 . 2_555 2_555 no O1 V O3 C2 -47.7 . 3_555 3_555 no O1 V O3 V -95.6 . 3_555 3_555 no O3 V O3 C2 143.3 . 3_555 3_555 no O3 V O3 V .0 . 3_555 3_555 no O2 V O3 C2 76.3 2_555 3_555 3_555 no O2 V O3 V -140.4 2_555 3_555 3_555 no O2 V O3 C2 152.7 . 3_555 3_555 no O2 V O3 V 63.9 . 3_555 3_555 no O1 V O2 C1 -97.1 . . . no O1 V O2 V -104.3 . . 2_555 no O3 V O2 C1 -1.4 . . . no O3 V O2 V -157.3 . . 2_555 no O2 V O2 C1 -145.1 2_555 . . no O2 V O2 V 13.6 2_555 . 2_555 no O3 V O2 C1 62.7 3_555 . . no O3 V O2 V 95.9 3_555 . 2_555 no H2 C1 O2 V -56.4 . . 2_555 no H2 C1 O2 V -157.3 . . . no H1 C1 O2 V -62.5 . . 2_555 no H1 C1 O2 V 83.8 . . . no C2 C1 O2 V 159.3 . . 2_555 no C2 C1 O2 V 13.0 . . . no H2 C1 C2 H4 31.3 . . . no H2 C1 C2 H3 -65.1 . . . no H2 C1 C2 O3 -174.4 . . . no H1 C1 C2 H4 -67.7 . . . no H1 C1 C2 H3 -164.1 . . . no H1 C1 C2 O3 -86.5 . . . no O2 C1 C2 H4 178.7 . . . no O2 C1 C2 H3 84.9 . . . no O2 C1 C2 O3 24.5 . . . no H4 C2 O3 V 178.3 . . . no H4 C2 O3 V 38.0 . . 3_555 no H3 C2 O3 V -75.0 . . . no H3 C2 O3 V -144.7 . . 3_555 no C1 C2 O3 V -26.8 . . . no C1 C2 O3 V -113.5 . . 3_555 no # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./