# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'Park, Woon Bae' 'Singh, Satendra Pal' 'Pyo, Myoungho' 'Sohn, Kee-Sun' _publ_contact_author_name 'Sohn, Kee-Sun' _publ_contact_author_email kssohn@sunchon.ac.kr _publ_section_title ; Y6+x/3Si11-yAlyN20+x-yO1-x+y:Re3+ (Re = Ce3+, Tb3+, Sm3+) phosphors identified by solid-state combinatorial chemistry ; # Attachment '- Supp_CIF.cif' #============================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title_footnote . # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. #============================================================================= # 4. TEXT _publ_section_synopsis . _publ_section_abstract ; (type here to add abstract) ; _publ_section_comment ; (type here to add) ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; (type here to add preparation details) ; _publ_section_exptl_refinement ; (type here to add refinement details) ; _publ_section_references ; ? ; _publ_section_figure_captions ; ; _publ_section_acknowledgements ; (type here to add acknowledgements) ; #============================================================================= #============================================================================= # If more than one structure is reported, the remaining sections should be # completed per structure. For each data set, replace the '?' in the # data_? line below by a unique identifier. data_Y6.313Si9Al2N18.939O2.061 _database_code_depnum_ccdc_archive 'CCDC 797186' #TrackingRef '- Supp_CIF.cif' _audit_update_record ; 2010-10-08 # Formatted by publCIF ; _refine_ls_extinction_coef ? #Added by publCIF #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Al2 N18.939 O2.061 Si9 Y6.313' _chemical_formula_weight 1166.34 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # 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 y 17.77600 1.40290 10.29460 12.80060 5.72629 0.12560 3.26588 104.35400 1.91213 -0.38600 2.02500 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 al 6.42020 3.03870 1.90020 0.74260 1.59360 31.54720 1.96460 85.08860 1.11510 0.20400 0.24600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070 0.24400 0.33000 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 n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900 0.02900 0.01800 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 'P 3 1 c' _symmetry_space_group_name_Hall 'P 3 -2c' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -y,x-y,z -x+y,-x,z y,x,z+1/2 x-y,-y,z+1/2 -x,-x+y,z+1/2 _cell_length_a 9.84196(4) _cell_length_b 9.84196(4) _cell_length_c 10.68317(6) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_volume 896.177(8) _cell_formula_units_Z 2 _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_ambient_temperature ? _diffrn_source Synchrotron _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 1.54930 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _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 12051 _pd_meas_2theta_range_min 10.00000 _pd_meas_2theta_range_max 130.50000 _pd_meas_2theta_range_inc 0.010001 #============================================================================= # 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 Pseudo-Voigt _pd_proc_ls_background_function Polynomial _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 6.3598 _pd_proc_ls_prof_wR_factor 8.9935 _pd_proc_ls_prof_wR_expected 5.6939 # 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 # Items related to LS refinement _refine_ls_R_I_factor 3.1907 _refine_ls_number_reflns 516 _refine_ls_number_parameters 98 _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 10.0033 _pd_proc_2theta_range_max 130.5033 _pd_proc_2theta_range_inc 0.010001 _pd_proc_wavelength 1.549300 _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 Y1 0.1348(2) 0.26024(12) 0.8727(11) 0.00378 1.00000 Uiso Y Y2 0.40831(11) 0.20243(20) 0.6961(11) 0.00538 1.00000 Uiso Y Y3 0.66670 0.33330 0.9334(13) 0.00500 0.31347 Uiso Y Al1 0.00000 0.00000 0.6326(14) 0.00617 0.99900 Uiso AL Si1 0.1798(5) 0.3387(4) 0.5590(11) 0.00593 1.00000 Uiso SI Si2 0.4763(4) 0.0113(4) 0.9447(11) 0.00615 1.00000 Uiso SI Al2a 0.33333 0.66670 0.0345(14) 0.00629 0.32271 Uiso AL Al2b 0.33333 0.66670 0.9392(14) 0.00626 0.67728 Uiso AL Si3 0.5721(7) 0.4441(7) 0.2092(11) 0.00454 1.00000 Uiso SI O1 0.66670 0.33330 0.7090(17) 0.00469 0.99990 Uiso O O2 0.00000 0.00000 0.7896(14) 0.00204 0.99990 Uiso O N1 0.1759(11) 0.4908(12) 0.9864(12) 0.00633 1.00000 Uiso N N2 0.1758(12) 0.1618(12) 0.5844(14) 0.00633 1.00000 Uiso N N3 0.3803(11) 0.4837(12) 0.5581(16) 0.00633 1.00000 Uiso N N4 0.0858(9) 0.3642(12) 0.6796(13) 0.00633 1.00000 Uiso N N5 0.5769(13) -0.0076(15) 0.8186(15) 0.00633 1.00000 Uiso N O3 0.66670 0.33330 0.2651(16) 0.00633 0.06030 Uiso O N6 0.66670 0.33330 0.2651(16) 0.00633 0.93969 Uiso N N7 0.1132(10) 0.3672(12) 0.41006(16) 0.00633 1.00000 Uiso N # 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_Y2O3 _database_code_depnum_ccdc_archive 'CCDC 797187' #TrackingRef '- Supp_CIF.cif' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'O3 Y2' _chemical_formula_weight 225.82 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # 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 y 17.77600 1.40290 10.29460 12.80060 5.72629 0.12560 3.26588 104.35400 1.91213 -0.38600 2.02500 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 cubic _symmetry_space_group_name_H-M 'I a -3' _symmetry_space_group_name_Hall '-I 2b 2c 3' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 y,z,x -y+1/2,-z,x+1/2 y+1/2,-z+1/2,-x -y,z+1/2,-x+1/2 z,x,y -z,x+1/2,-y+1/2 -z+1/2,-x,y+1/2 z+1/2,-x+1/2,-y -x,-y,-z -x+1/2,y+1/2,z x,-y+1/2,z+1/2 x+1/2,y,-z+1/2 -y,-z,-x y+1/2,z,-x+1/2 -y+1/2,z+1/2,x y,-z+1/2,x+1/2 -z,-x,-y z,-x+1/2,y+1/2 z+1/2,x,-y+1/2 -z+1/2,x+1/2,y x+1/2,y+1/2,z+1/2 x,-y,-z+1/2 -x+1/2,y,-z -x,-y+1/2,z y+1/2,z+1/2,x+1/2 -y,-z+1/2,x y,-z,-x+1/2 -y+1/2,z,-x z+1/2,x+1/2,y+1/2 -z+1/2,x,-y -z,-x+1/2,y z,-x,-y+1/2 -x+1/2,-y+1/2,-z+1/2 -x,y,z+1/2 x+1/2,-y,z x,y+1/2,-z -y+1/2,-z+1/2,-x+1/2 y,z+1/2,-x -y,z,x+1/2 y+1/2,-z,x -z+1/2,-x+1/2,-y+1/2 z+1/2,-x,y z,x+1/2,-y -z,x,y+1/2 _cell_length_a 10.6431(2) _cell_length_b 10.6431(2) _cell_length_c 10.6431(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 1205.60(5) _cell_formula_units_Z 16 _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_ambient_temperature ? _diffrn_source Synchrotron _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 1.54930 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _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_2theta_range_min 10.00000 _pd_meas_2theta_range_max 130.50000 _pd_meas_2theta_range_inc 0.010001 #============================================================================= # 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 6.3598 _pd_proc_ls_prof_wR_factor 8.9935 _pd_proc_ls_prof_wR_expected 5.6939 # 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 # Items related to LS refinement _refine_ls_R_I_factor 6.3456 _refine_ls_number_reflns 174 _refine_ls_number_parameters 98 _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 10.0033 _pd_proc_2theta_range_max 130.5033 _pd_proc_2theta_range_inc 0.010001 _pd_proc_wavelength 1.549300 _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 Y1 0.25000 0.25000 0.25000 0.00317 1.00000 Uiso Y Y2 -0.0164(5) 0.00000 0.25000 0.00443 0.99998 Uiso Y O 0.395(4) 0.142(5) 0.380(6) 0.00456 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= data_Y4Si2O7N2 _database_code_depnum_ccdc_archive 'CCDC 797188' #TrackingRef '- Supp_CIF.cif' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'N2 O7 Si2 Y4' _chemical_formula_weight 551.83 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # 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 y 17.77600 1.40290 10.29460 12.80060 5.72629 0.12560 3.26588 104.35400 1.91213 -0.38600 2.02500 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070 0.24400 0.33000 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 n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900 0.02900 0.01800 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 monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 7.5492(4) _cell_length_b 10.4571(5) _cell_length_c 10.9153(5) _cell_angle_alpha 90.00000 _cell_angle_beta 110.806(5) _cell_angle_gamma 90.00000 _cell_volume 805.50(7) _cell_formula_units_Z 4 _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_ambient_temperature ? _diffrn_source Synchrotron _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 1.54930 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _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_2theta_range_min 10.00000 _pd_meas_2theta_range_max 130.50000 _pd_meas_2theta_range_inc 0.010001 #============================================================================= # 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 6.3598 _pd_proc_ls_prof_wR_factor 8.9935 _pd_proc_ls_prof_wR_expected 5.6939 # 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 # Items related to LS refinement _refine_ls_R_I_factor 9.3016 _refine_ls_number_reflns 1381 _refine_ls_number_parameters 98 _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 10.0033 _pd_proc_2theta_range_max 130.5033 _pd_proc_2theta_range_inc 0.010001 _pd_proc_wavelength 1.549300 _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 Y1 0.844(3) 0.1101(19) 0.4465(16) 0.00754 1.00000 Uiso Y Y2 0.307(3) 0.1249(18) 0.4052(20) 0.00754 1.00000 Uiso Y Y3 0.536(3) 0.4054(20) 0.3000(16) 0.00754 1.00000 Uiso Y Y4 0.038(3) 0.4132(19) 0.2781(16) 0.00754 1.00000 Uiso Y Si1 0.564(9) 0.191(5) 0.110(5) 0.01013 1.00000 Uiso Si Si2 0.255(9) 0.206(6) 0.154(6) 0.01013 1.00000 Uiso Si N1 0.79(2) 0.300(14) 0.185(14) 0.01013 1.00000 Uiso N N2 0.46(2) 0.056(10) 0.184(11) 0.01013 0.16670 Uiso N O2 0.46(2) 0.056(10) 0.184(11) 0.01013 0.83330 Uiso O N3 0.227(19) 0.007(9) 0.214(11) 0.01013 0.16670 Uiso N O3 0.227(19) 0.007(9) 0.214(11) 0.01013 0.83330 Uiso O N4 0.824(16) 0.263(10) 0.332(10) 0.01013 0.16670 Uiso N O4 0.824(16) 0.263(10) 0.332(10) 0.01013 0.83330 Uiso O N5 0.326(18) 0.257(13) 0.190(13) 0.01013 0.16670 Uiso N O5 0.326(18) 0.257(13) 0.190(13) 0.01013 0.83330 Uiso O N6 0.577(18) 0.235(10) -0.050(11) 0.01013 0.16670 Uiso N O6 0.577(18) 0.235(10) -0.050(11) 0.01013 0.83330 Uiso O N7 0.056(19) 0.186(11) -0.017(11) 0.01013 0.16670 Uiso N O7 0.056(19) 0.186(11) -0.017(11) 0.01013 0.83330 Uiso O O1 0.39872(19) 0.50355(11) 0.01510(11) 0.01013 1.00000 Uiso O O8 0.95362(19) 0.55976(11) 0.13741(11) 0.01013 1.00000 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= # 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 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./