# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_La7Mo5.25W1.75O30 #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic La7Mo5.25W1.75O30 _chemical_name_common ? _chemical_formula_moiety 'La7 Mo5.25 W1.75 O30' _chemical_formula_sum 'La7 Mo5.25 W1.75 O30 ' _chemical_compound_source ? # for minerals and _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 2277.7 _chemical_melting_point ? _exptl_crystal_colour black _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 6.575 # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source la 20.57800 2.94817 19.59900 0.24448 11.37270 18.77260 3.28719 133.12399 2.14678 -1.71600 9.03600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 mo 3.70250 0.27720 17.23560 1.09580 12.88760 11.00400 3.74290 61.65840 4.38750 -0.19100 2.73500 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 w 29.08180 1.72029 15.43000 9.22590 14.43270 0.32170 5.11982 57.05600 9.88750 -6.04800 5.57700 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3' _symmetry_int_tables_number 148 _chemical_absolute_configuration ? _symmetry_space_group_name_Hall '-R 3' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z x+2/3,y+1/3,z+1/3 -y+2/3,x-y+1/3,z+1/3 -x+y+2/3,-x+1/3,z+1/3 -x+2/3,-y+1/3,-z+1/3 y+2/3,-x+y+1/3,-z+1/3 x-y+2/3,x+1/3,-z+1/3 x+1/3,y+2/3,z+2/3 -y+1/3,x-y+2/3,z+2/3 -x+y+1/3,-x+2/3,z+2/3 -x+1/3,-y+2/3,-z+2/3 y+1/3,-x+y+2/3,-z+2/3 x-y+1/3,x+2/3,-z+2/3 _cell_length_a 17.02529(3) _cell_length_b 17.02529(3) _cell_length_c 6.87490(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_volume 1725.783(7) _cell_formula_units_Z 3 _cell_measurement_temperature 293 _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54056 _diffrn_source 'X-ray tube' # Put here: 'rotating-anode X-ray tube' or similar _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type PANalytical _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 14480 _pd_meas_2theta_range_min 9.00618 _pd_meas_2theta_range_max 129.99271 _pd_meas_2theta_range_inc 0.008356 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function T-C-H _pd_proc_ls_background_function Background _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 4.2971 _pd_proc_ls_prof_wR_factor 5.6391 _pd_proc_ls_prof_wR_expected 3.9406 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 16.8754 _pd_proc_ls_prof_cwR_factor 14.3651 _pd_proc_ls_prof_cwR_expected 10.0384 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 2.0478 _pd_proc_ls_prof_echi2 2.1151 # Items related to LS refinement _refine_ls_R_I_factor 3.6888 _refine_ls_number_reflns 1360 _refine_ls_number_parameters 28 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 8.8947 _pd_proc_2theta_range_max 129.8812 _pd_proc_2theta_range_inc 0.008356 _pd_proc_wavelength 1.540560 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol La1 0.00000 0.00000 0.00000 0.0002(10) 1.00000 Uiso La Mo1 0.00000 0.00000 0.50000 0.0031(3) 0.74999 Uiso Mo W1 0.00000 0.00000 0.50000 0.0031(3) 0.25001 Uiso W La2 0.77784(9) -0.01804(13) 0.3361(4) 0.0122(4) 0.99998 Uiso La Mo2 0.19969(8) 0.01421(11) 0.1653(4) 0.0031(3) 0.74999 Uiso Mo W2 0.19969(8) 0.01421(11) 0.1653(4) 0.0031(3) 0.25000 Uiso W O1 0.2492(7) 0.1008(10) 0.3489(18) 0.0012(13) 0.99998 Uiso O O2 0.2974(10) 0.0449(10) 0.0081(18) 0.0012(13) 0.99998 Uiso O O3 0.1788(7) 0.1226(7) 0.0453(19) 0.0012(13) 0.99998 Uiso O O4 0.2006(9) -0.0821(9) 0.3211(15) 0.0012(13) 0.99998 Uiso O O5 0.0378(7) 0.1087(7) 0.3291(19) 0.0012(13) 0.99998 Uiso O # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag La1 O3 ? ? 2.7141 n loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? n loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag La1 O3 O3 ? ? ? 180 n 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? n loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? n _database_code_depnum_ccdc_archive 'CCDC 955399' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_La7Mo3.5W3.5O30 #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'La7 Mo3.5 W3.5 O30' _chemical_compound_source ? # for minerals and _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 2431.6 _chemical_melting_point ? _exptl_crystal_colour Black _diffrn_ambient_temperature 298 _exptl_crystal_density_diffrn 7.008 # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source la 20.57800 2.94817 19.59900 0.24448 11.37270 18.77260 3.28719 133.12399 2.14678 -1.71600 9.03600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 mo 3.70250 0.27720 17.23560 1.09580 12.88760 11.00400 3.74290 61.65840 4.38750 -0.19100 2.73500 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 w 29.08180 1.72029 15.43000 9.22590 14.43270 0.32170 5.11982 57.05600 9.88750 -6.04800 5.57700 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3' _symmetry_int_tables_number 148 _chemical_absolute_configuration ? _symmetry_space_group_name_Hall '-R 3' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z x+2/3,y+1/3,z+1/3 -y+2/3,x-y+1/3,z+1/3 -x+y+2/3,-x+1/3,z+1/3 -x+2/3,-y+1/3,-z+1/3 y+2/3,-x+y+1/3,-z+1/3 x-y+2/3,x+1/3,-z+1/3 x+1/3,y+2/3,z+2/3 -y+1/3,x-y+2/3,z+2/3 -x+y+1/3,-x+2/3,z+2/3 -x+1/3,-y+2/3,-z+2/3 y+1/3,-x+y+2/3,-z+2/3 x-y+1/3,x+2/3,-z+2/3 _cell_length_a 17.03282(3) _cell_length_b 17.03282(3) _cell_length_c 6.87946(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_volume 1728.455(7) _cell_formula_units_Z 3 _cell_measurement_temperature 298 _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.540560 _diffrn_source 'X-ray tube' # Put here: 'rotating-anode X-ray tube' or similar _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator ? _diffrn_measurement_device_type PANalytical _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 14480 _pd_meas_2theta_range_min 9.00618 _pd_meas_2theta_range_max 129.99271 _pd_meas_2theta_range_inc 0.008356 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 5.9661 _pd_proc_ls_prof_wR_factor 8.0291 _pd_proc_ls_prof_wR_expected 4.0933 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 19.4041 _pd_proc_ls_prof_cwR_factor 17.8111 _pd_proc_ls_prof_cwR_expected 9.0802 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 3.8476 _pd_proc_ls_prof_echi2 4.0459 # Items related to LS refinement _refine_ls_R_I_factor 6.7162 _refine_ls_number_reflns 1346 _refine_ls_number_parameters 29 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 8.9267 _pd_proc_2theta_range_max 129.9133 _pd_proc_2theta_range_inc 0.008356 _pd_proc_wavelength 1.540560 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol La1 0.00000 0.00000 0.00000 0.0069(13) 1.00000 Uiso La Mo1 0.00000 0.00000 0.50000 0.0057(13) 0.49997 Uiso Mo W1 0.00000 0.00000 0.50000 0.0057(13) 0.49997 Uiso W La2 0.77586(11) -0.01890(15) 0.3376(5) 0.0162(5) 0.99998 Uiso La Mo2 0.19956(10) 0.01527(11) 0.1652(4) 0.0117(4) 0.49999 Uiso Mo W2 0.19956(10) 0.01527(11) 0.1652(4) 0.0117(4) 0.49999 Uiso W O1 0.2510(8) 0.0996(11) 0.358(2) 0.0022(15) 0.99998 Uiso O O2 0.2924(10) 0.0382(11) -0.011(2) 0.0022(15) 0.99998 Uiso O O3 0.1772(8) 0.1211(8) 0.045(2) 0.0022(15) 0.99998 Uiso O O4 0.1995(10) -0.0783(11) 0.3282(18) 0.0022(15) 0.99998 Uiso O O5 0.0340(9) 0.1051(8) 0.321(2) 0.0022(15) 0.99998 Uiso O # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag La1 O3 ? ? 2.6897 n loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? n loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag La1 O3 O3 ? ? ? 61.3 n 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? # start Validation Reply Form _vrf_PUBL024_GLOBAL ; PROBLEM: The number of authors is greater than 5. RESPONSE: All six authors have made susbstantial contributions to this work. ; # end Validation Reply Form # 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 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ _database_code_depnum_ccdc_archive 'CCDC 955400'