# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _publ_section_title ; ' Ca15Si20O10N30' ; _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. loop_ _publ_author_name _publ_author_footnote _publ_author_address #<--'Last name, first name' 'Woon Bae Park' ; ? ; ; ? ; S.P.Singh '' '' 'Chulsoo Yoon' '' '' 'Kee-Sun Sohn' '' '' _publ_contact_author_name 'Kee-Sun Sohn' _publ_contact_author_email kssohn@sunchon.ac.kr data_Ca15Si20N30O10 _database_code_depnum_ccdc_archive 'CCDC 874658' #TrackingRef '- Sup__cif.cif' #============================================================================= # 2. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Ca15 N30 O10 Si20' _chemical_formula_weight 1743.099 _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 ca 8.62660 10.44210 7.38730 0.65990 1.58990 85.74840 1.02110 178.43700 1.37510 0.34100 1.28600 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 #============================================================================= # 3. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M 'P a -3' _symmetry_space_group_name_Hall '-P 2ac 2ab 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 _cell_length_a 15.48852(16) _cell_length_b 15.48852(16) _cell_length_c 15.48852(16) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 3715.61(7) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 3.115 _cell_special_details ; ? ; _pd_char_particle_morphology ? _pd_char_colour Orange #============================================================================= # 4. 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 298 _diffrn_source 'Sealed X-ray tube' _diffrn_radiation_type CuK\a _diffrn_source_target Cu _diffrn_radiation_wavelength 1.5406 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type "Panalytical X'Pert Pro MRD" _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ' Panalytical XPert Pro MRD' _pd_meas_scan_method cont _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 6582 _pd_meas_2theta_range_min 10.00636 _pd_meas_2theta_range_max 119.98322 _pd_meas_2theta_range_inc 0.016711 #============================================================================= # 5. REFINEMENT DATA _refine_special_details ; ? ; # 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 4.5926 _pd_proc_ls_prof_wR_factor 5.9665 _pd_proc_ls_prof_wR_expected 3.9577 # 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 11.6688 _pd_proc_ls_prof_cwR_factor 12.1705 _pd_proc_ls_prof_cwR_expected 8.0730 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 2.2727 _pd_proc_ls_prof_echi2 2.2736 # Items related to LS refinement _refine_ls_R_I_factor 4.4607 _refine_ls_number_reflns 1926 _refine_ls_number_parameters 45 _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 9.8867 _pd_proc_2theta_range_max 119.8636 _pd_proc_2theta_range_inc 0.016711 _pd_proc_wavelength 1.540530 # 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 Ca1 0.10412(20) 0.16129(19) 0.37480(17) 0.0044(8) 1.00000 Uiso CA Ca2 0.11305(17) 0.3911(2) 0.3419(2) 0.0147(11) 1.00000 Uiso CA Ca3 0.00000 0.00000 0.00000 0.013(3) 1.00000 Uiso CA Ca4 0.50000 0.50000 0.50000 0.019(3) 1.00000 Uiso CA Ca5 0.2816(3) 0.2816(3) 0.2816(3) 0.017(3) 0.50000 Uiso CA Si1 0.0202(2) 0.2615(3) 0.2123(2) 0.0042(9) 1.00000 Uiso SI Si2 0.0343(3) 0.0801(3) 0.1928(3) 0.0014(8) 1.00000 Uiso SI Si3 0.3116(3) 0.4610(3) 0.4335(3) 0.0101(11) 1.00000 Uiso SI Si4 0.1969(3) 0.1969(3) 0.1969(3) 0.0077(8) 1.000000 Uiso Si O1 0.0519(6) 0.4761(5) 0.1579(6) 0.003(3) 0.83333 Uiso O N1 0.0519(6) 0.4761(5) 0.1579(6) 0.003(3) 0.16667 Uiso N O2 0.0194(5) 0.3564(5) 0.4620(5) 0.001(3) 0.83333 Uiso O N2 0.0194(5) 0.3564(5) 0.4620(5) 0.001(3) 0.16667 Uiso N N3 0.0122(7) 0.2695(7) 0.0953(6) 0.003(3) 1.00000 Uiso N N4 0.1287(6) 0.2717(6) 0.2453(6) 0.01045 1.00000 Uiso N N5 0.1554(7) 0.2582(7) 0.4876(6) 0.011(3) 1.00000 Uiso N N6 0.2411(6) 0.4684(6) 0.3481(7) 0.001(3) 1.00000 Uiso N N7 0.1147(7) 0.1147(7) 0.1147(7) 0.010(6) 1.00000 Uiso N N8 0.4084(7) 0.4084(7) 0.4084(7) 0.008(6) 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_2 _geom_bond_distance _geom_bond_publ_flag Ca1 O2 1_555 3.561(8) no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ca1 O2 58.17(13) 5_565 1_555 1_555 no #============================================================================= #============================================================================= # 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 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./