# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name _publ_author_address 'Wolfgang Schnick' ; Department Chemie und Biochemie Ludwig-Maximilians-Universitaet Muenchen Butenandtstr. 5-13 (D) D-81377 Munich Germany ; 'Jorn Schmedt auf der Gunne' ; Department Chemie und Biochemie Ludwig-Maximilians-Universitaet Muenchen Butenandtstr. 5-13 (D) D-81377 Munich Germany ; 'Stefan J. Sedlmaier' ; Department Chemie und Biochemie Ludwig-Maximilians-Universitaet Muenchen Butenandtstr. 5-13 (D) D-81377 Munich Germany ; _publ_contact_author_name 'Wolfgang Schnick' _publ_contact_author_email WOLFGANG.SCHNICK@UNI-MUENCHEN.DE _publ_section_title ; Sr3P6O6N8 - A Highly Condensed Layered Phosphate ; _publ_contact_author_address ; Department Chemie und Biochemie Ludwig-Maximilians-Universitaet Muenchen Butenandtstr. 5-13 (D) D-81377 Munich, Germany ; _publ_contact_author_fax +49/89/2180-77440 _publ_contact_author_phone +49/89/2180-77439 _publ_contact_letter ; ? ; _publ_requested_coeditor_name ? # Attachment 'Sr3P6O6N8.cif' data_Sr3P6O6N8_publ _database_code_depnum_ccdc_archive 'CCDC 719026' #============================================================================== # 3. OVERALL REFINEMENT & COMPUTING DETAILS # The following items are used to identify the programs used. _computing_molecular_graphics 'Diamond 3.0' _computing_publication_material 'Microsoft Word' _refine_ls_hydrogen_treatment none _refine_ls_number_constraints 1 _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 60 _refine_ls_goodness_of_fit_all 1.22 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 4. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # 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 30 _pd_prep_pressure 6000000 _pd_prep_temperature 1193 _pd_char_colour colorless #============================================================================== # 5. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology undefined _chemical_name_systematic ; 'Tristrontium oxonitridophosphate' ; _chemical_name_common "'Tristrontium oxonitridophosphate'" _chemical_formula_moiety Sr3P6O6N8 _chemical_melting_point 'not measured' _symmetry_space_group_name_Hall '-P 3' _cell_measurement_temperature 293 # The following item identifies the program(s) used (if appropriate). _computing_structure_solution EXPO #============================================================================== # 6. Phase information from GSAS _pd_phase_name Sr3P6O6N8 _cell_length_a 7.29667(5) _cell_length_b 7.29667 _cell_length_c 6.02603(5) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 277.851(5) _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P -3' _symmetry_int_tables_number 147 _exptl_crystal_density_diffrn 3.925 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z 3 y-x,-x,+z -1 -x,-y,-z -2 +y,y-x,-z -3 x-y,+x,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Sr Sr1 0.66667 0.33333 0.38403(29) 1.0 Uiso 0.0085(6) 2 Sr Sr2 0.0 0.0 0.5 1.0 Uiso 0.0081(7) 1 P P1 0.7764(5) 0.1730(5) -0.1113(4) 1.0 Uiso 0.0029(7) 6 N N1 0.66667 0.33333 -0.0816(17) 1.0 Uiso 0.0060(14) 2 N N2 0.6973(10) 0.0324(10) 0.1047(15) 1.0 Uiso 0.0060(14) 6 O O1 0.7081(7) 0.0696(9) -0.3397(12) 1.0 Uiso 0.0060(14) 6 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'N8 O6 P6 Sr3' _chemical_formula_weight 656.75 _cell_formula_units_Z 1 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sr1 Sr1 4.4386(11) . -1_656 N Sr1 Sr1 4.4386(11) . -1_666 N Sr1 Sr1 4.4386(11) . -1_766 N Sr1 Sr2 4.27031(28) . 1_555 N Sr1 Sr2 4.27031(28) . 1_655 N Sr1 Sr2 4.27031(28) . 1_665 N Sr1 P1 3.4435(30) . 1_555 N Sr1 P1 3.4922(29) . 1_556 N Sr1 P1 3.4435(30) . 2_655 N Sr1 P1 3.4922(29) . 2_656 N Sr1 P1 3.4435(30) . 3_665 N Sr1 P1 3.4922(29) . 3_666 N Sr1 N1 2.806(10) . 1_555 N Sr1 N1 3.220(10) . 1_556 N Sr1 N2 2.863(6) . 1_555 N Sr1 N2 2.863(6) . 2_655 N Sr1 N2 2.863(6) . 3_665 N Sr1 O1 2.674(7) . 1_556 N Sr1 O1 2.674(7) . 2_656 N Sr1 O1 2.674(7) . 3_666 N Sr1 O1 2.855(5) . -1_655 N Sr1 O1 2.855(5) . -2_665 N Sr1 O1 2.855(5) . -3_555 N Sr2 Sr1 4.27031(28) . 1_445 N Sr2 Sr1 4.27031(28) . 1_455 N Sr2 Sr1 4.27031(28) . 1_555 N Sr2 Sr1 4.27031(28) . -1_556 N Sr2 Sr1 4.27031(28) . -1_656 N Sr2 Sr1 4.27031(28) . -1_666 N Sr2 P1 3.4350(21) . 1_456 N Sr2 P1 3.4350(21) . 2_546 N Sr2 P1 3.4350(21) . 3_666 N Sr2 P1 3.4350(21) . -1_655 N Sr2 P1 3.4350(21) . -2_565 N Sr2 P1 3.4350(21) . -3_445 N Sr2 N2 3.336(8) . 1_455 N Sr2 N2 3.336(8) . 2_545 N Sr2 N2 3.336(8) . 3_665 N Sr2 N2 3.336(8) . -1_656 N Sr2 N2 3.336(8) . -2_566 N Sr2 N2 3.336(8) . -3_446 N Sr2 O1 2.609(5) . 1_456 N Sr2 O1 2.609(5) . 2_546 N Sr2 O1 2.609(5) . 3_666 N Sr2 O1 2.609(5) . -1_655 N Sr2 O1 2.609(5) . -2_565 N Sr2 O1 2.609(5) . -3_445 N P1 Sr1 3.4922(29) . 1_554 N P1 Sr1 3.4435(30) . 1_555 N P1 Sr2 3.4350(21) . 1_654 N P1 P1 2.8484(28) . -2_665 N P1 P1 2.8484(28) . -3_545 N P1 N1 1.7261(20) . 1_555 N P1 N2 1.577(8) . 1_555 N P1 N2 1.637(6) . -2_665 N P1 O1 1.528(7) . 1_555 N N1 Sr1 3.220(10) . 1_554 N N1 Sr1 2.806(10) . 1_555 N N1 P1 1.7261(20) . 1_555 N N1 P1 1.7261(20) . 2_655 N N1 P1 1.7261(20) . 3_665 N N2 Sr1 2.863(6) . 1_555 N N2 Sr2 3.336(8) . 1_655 N N2 P1 1.577(8) . 1_555 N N2 P1 1.637(6) . -3_545 N O1 Sr1 2.674(7) . 1_554 N O1 Sr1 2.855(5) . -1_655 N O1 Sr2 2.609(5) . 1_654 N O1 P1 1.528(7) . 1_555 N 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 Sr2 Sr1 Sr2 117.376(13) 1_555 . 1_655 N Sr2 Sr1 Sr2 117.376(13) 1_555 . 1_665 N Sr2 Sr1 N1 99.419(23) 1_555 . 1_555 N Sr2 Sr1 N2 99.37(13) 1_555 . 1_555 N Sr2 Sr1 N2 138.72(15) 1_555 . 2_655 N Sr2 Sr1 N2 51.26(15) 1_555 . 3_665 N Sr2 Sr1 O1 89.70(10) 1_555 . 1_556 N Sr2 Sr1 O1 120.87(12) 1_555 . 2_656 N Sr2 Sr1 O1 35.56(12) 1_555 . 3_666 N Sr2 Sr1 O1 36.59(10) 1_555 . -1_655 N Sr2 Sr1 O1 153.50(10) 1_555 . -2_665 N Sr2 Sr1 O1 87.36(11) 1_555 . -3_555 N Sr2 Sr1 Sr2 117.376(13) 1_655 . 1_665 N Sr2 Sr1 N1 99.419(23) 1_655 . 1_555 N Sr2 Sr1 N2 51.26(15) 1_655 . 1_555 N Sr2 Sr1 N2 99.37(13) 1_655 . 2_655 N Sr2 Sr1 N2 138.72(15) 1_655 . 3_665 N Sr2 Sr1 O1 35.56(12) 1_655 . 1_556 N Sr2 Sr1 O1 89.70(10) 1_655 . 2_656 N Sr2 Sr1 O1 120.87(12) 1_655 . 3_666 N Sr2 Sr1 O1 87.36(11) 1_655 . -1_655 N Sr2 Sr1 O1 36.59(10) 1_655 . -2_665 N Sr2 Sr1 O1 153.50(10) 1_655 . -3_555 N Sr2 Sr1 N1 99.419(23) 1_665 . 1_555 N Sr2 Sr1 N2 138.72(15) 1_665 . 1_555 N Sr2 Sr1 N2 51.26(15) 1_665 . 2_655 N Sr2 Sr1 N2 99.37(13) 1_665 . 3_665 N Sr2 Sr1 O1 120.87(12) 1_665 . 1_556 N Sr2 Sr1 O1 35.56(12) 1_665 . 2_656 N Sr2 Sr1 O1 89.70(10) 1_665 . 3_666 N Sr2 Sr1 O1 153.50(10) 1_665 . -1_655 N Sr2 Sr1 O1 87.36(11) 1_665 . -2_665 N Sr2 Sr1 O1 36.59(10) 1_665 . -3_555 N N1 Sr1 N2 53.99(18) 1_555 . 1_555 N N1 Sr1 N2 53.99(18) 1_555 . 2_655 N N1 Sr1 N2 53.99(18) 1_555 . 3_665 N N1 Sr1 O1 128.51(13) 1_555 . 1_556 N N1 Sr1 O1 128.51(13) 1_555 . 2_656 N N1 Sr1 O1 128.51(13) 1_555 . 3_666 N N1 Sr1 O1 84.63(15) 1_555 . -1_655 N N1 Sr1 O1 84.63(15) 1_555 . -2_665 N N1 Sr1 O1 84.63(15) 1_555 . -3_555 N N2 Sr1 N2 88.94(25) 1_555 . 2_655 N N2 Sr1 N2 88.94(25) 1_555 . 3_665 N N2 Sr1 O1 74.56(24) 1_555 . 1_556 N N2 Sr1 O1 134.85(20) 1_555 . 2_656 N N2 Sr1 O1 131.25(22) 1_555 . 3_666 N N2 Sr1 O1 63.71(16) 1_555 . -1_655 N N2 Sr1 O1 61.81(17) 1_555 . -2_665 N N2 Sr1 O1 138.60(27) 1_555 . -3_555 N N2 Sr1 N2 88.94(25) 2_655 . 3_665 N N2 Sr1 O1 131.25(22) 2_655 . 1_556 N N2 Sr1 O1 74.56(24) 2_655 . 2_656 N N2 Sr1 O1 134.85(20) 2_655 . 3_666 N N2 Sr1 O1 138.60(27) 2_655 . -1_655 N N2 Sr1 O1 63.71(16) 2_655 . -2_665 N N2 Sr1 O1 61.81(17) 2_655 . -3_555 N N2 Sr1 O1 134.85(20) 3_665 . 1_556 N N2 Sr1 O1 131.25(22) 3_665 . 2_656 N N2 Sr1 O1 74.56(24) 3_665 . 3_666 N N2 Sr1 O1 61.81(17) 3_665 . -1_655 N N2 Sr1 O1 138.60(27) 3_665 . -2_665 N N2 Sr1 O1 63.71(16) 3_665 . -3_555 N O1 Sr1 O1 85.32(19) 1_556 . 2_656 N O1 Sr1 O1 85.32(19) 1_556 . 3_666 N O1 Sr1 O1 73.26(19) 1_556 . -1_655 N O1 Sr1 O1 68.10(21) 1_556 . -2_665 N O1 Sr1 O1 146.70(11) 1_556 . -3_555 N O1 Sr1 O1 85.32(19) 2_656 . 3_666 N O1 Sr1 O1 146.70(11) 2_656 . -1_655 N O1 Sr1 O1 73.26(19) 2_656 . -2_665 N O1 Sr1 O1 68.10(21) 2_656 . -3_555 N O1 Sr1 O1 68.10(21) 3_666 . -1_655 N O1 Sr1 O1 146.70(11) 3_666 . -2_665 N O1 Sr1 O1 73.26(19) 3_666 . -3_555 N O1 Sr1 O1 119.13(5) -1_655 . -2_665 N O1 Sr1 O1 119.13(5) -1_655 . -3_555 N O1 Sr1 O1 119.13(5) -2_665 . -3_555 N Sr1 Sr2 Sr1 117.376(13) 1_445 . 1_455 N Sr1 Sr2 Sr1 117.376(13) 1_445 . 1_555 N Sr1 Sr2 Sr1 62.624(13) 1_445 . -1_556 N Sr1 Sr2 Sr1 62.624(13) 1_445 . -1_656 N Sr1 Sr2 Sr1 180.0 1_445 . -1_666 N Sr1 Sr2 O1 103.11(12) 1_445 . 1_456 N Sr1 Sr2 O1 36.58(15) 1_445 . 2_546 N Sr1 Sr2 O1 139.28(11) 1_445 . 3_666 N Sr1 Sr2 O1 76.89(12) 1_445 . -1_655 N Sr1 Sr2 O1 143.42(15) 1_445 . -2_565 N Sr1 Sr2 O1 40.72(11) 1_445 . -3_445 N Sr1 Sr2 Sr1 117.376(13) 1_455 . 1_555 N Sr1 Sr2 Sr1 62.624(13) 1_455 . -1_556 N Sr1 Sr2 Sr1 179.9802 1_455 . -1_656 N Sr1 Sr2 Sr1 62.624(13) 1_455 . -1_666 N Sr1 Sr2 O1 36.58(15) 1_455 . 1_456 N Sr1 Sr2 O1 139.28(11) 1_455 . 2_546 N Sr1 Sr2 O1 103.11(12) 1_455 . 3_666 N Sr1 Sr2 O1 143.42(15) 1_455 . -1_655 N Sr1 Sr2 O1 40.72(11) 1_455 . -2_565 N Sr1 Sr2 O1 76.89(12) 1_455 . -3_445 N Sr1 Sr2 Sr1 180.0 1_555 . -1_556 N Sr1 Sr2 Sr1 62.624(13) 1_555 . -1_656 N Sr1 Sr2 Sr1 62.624(13) 1_555 . -1_666 N Sr1 Sr2 O1 139.28(11) 1_555 . 1_456 N Sr1 Sr2 O1 103.11(12) 1_555 . 2_546 N Sr1 Sr2 O1 36.58(15) 1_555 . 3_666 N Sr1 Sr2 O1 40.72(11) 1_555 . -1_655 N Sr1 Sr2 O1 76.89(12) 1_555 . -2_565 N Sr1 Sr2 O1 143.42(15) 1_555 . -3_445 N Sr1 Sr2 Sr1 117.376(13) -1_556 . -1_656 N Sr1 Sr2 Sr1 117.376(13) -1_556 . -1_666 N Sr1 Sr2 O1 40.72(11) -1_556 . 1_456 N Sr1 Sr2 O1 76.89(12) -1_556 . 2_546 N Sr1 Sr2 O1 143.42(15) -1_556 . 3_666 N Sr1 Sr2 O1 139.28(11) -1_556 . -1_655 N Sr1 Sr2 O1 103.11(12) -1_556 . -2_565 N Sr1 Sr2 O1 36.58(15) -1_556 . -3_445 N Sr1 Sr2 Sr1 117.376(13) -1_656 . -1_666 N Sr1 Sr2 O1 143.42(15) -1_656 . 1_456 N Sr1 Sr2 O1 40.72(11) -1_656 . 2_546 N Sr1 Sr2 O1 76.89(12) -1_656 . 3_666 N Sr1 Sr2 O1 36.58(15) -1_656 . -1_655 N Sr1 Sr2 O1 139.28(11) -1_656 . -2_565 N Sr1 Sr2 O1 103.11(12) -1_656 . -3_445 N Sr1 Sr2 O1 76.89(12) -1_666 . 1_456 N Sr1 Sr2 O1 143.42(15) -1_666 . 2_546 N Sr1 Sr2 O1 40.72(11) -1_666 . 3_666 N Sr1 Sr2 O1 103.11(12) -1_666 . -1_655 N Sr1 Sr2 O1 36.58(15) -1_666 . -2_565 N Sr1 Sr2 O1 139.28(11) -1_666 . -3_445 N O1 Sr2 O1 107.12(17) 1_456 . 2_546 N O1 Sr2 O1 107.12(17) 1_456 . 3_666 N O1 Sr2 O1 180.0 1_456 . -1_655 N O1 Sr2 O1 72.88(17) 1_456 . -2_565 N O1 Sr2 O1 72.88(17) 1_456 . -3_445 N O1 Sr2 O1 107.12(17) 2_546 . 3_666 N O1 Sr2 O1 72.88(17) 2_546 . -1_655 N O1 Sr2 O1 179.972 2_546 . -2_565 N O1 Sr2 O1 72.88(17) 2_546 . -3_445 N O1 Sr2 O1 72.88(17) 3_666 . -1_655 N O1 Sr2 O1 72.88(17) 3_666 . -2_565 N O1 Sr2 O1 179.9802 3_666 . -3_445 N O1 Sr2 O1 107.12(17) -1_655 . -2_565 N O1 Sr2 O1 107.12(17) -1_655 . -3_445 N O1 Sr2 O1 107.12(17) -2_565 . -3_445 N N1 P1 N2 102.3(4) 1_555 . 1_555 N N1 P1 N2 104.84(28) 1_555 . -2_665 N N1 P1 O1 106.3(4) 1_555 . 1_555 N N2 P1 N2 111.4(4) 1_555 . -2_665 N N2 P1 O1 119.93(32) 1_555 . 1_555 N N2 P1 O1 110.6(5) -2_665 . 1_555 N Sr1 N1 P1 96.0(4) 1_555 . 1_555 N Sr1 N1 P1 96.0(4) 1_555 . 2_655 N Sr1 N1 P1 96.0(4) 1_555 . 3_665 N P1 N1 P1 118.94(12) 1_555 . 2_655 N P1 N1 P1 118.94(12) 1_555 . 3_665 N P1 N1 P1 118.94(12) 2_655 . 3_665 N Sr1 N2 P1 97.46(30) 1_555 . 1_555 N Sr1 N2 P1 135.4(5) 1_555 . -3_545 N P1 N2 P1 124.8(5) 1_555 . -3_545 N Sr1 O1 Sr1 106.74(19) 1_554 . -1_655 N Sr1 O1 Sr2 107.85(23) 1_554 . 1_654 N Sr1 O1 P1 109.37(28) 1_554 . 1_555 N Sr1 O1 Sr2 102.70(18) -1_655 . 1_654 N Sr1 O1 P1 120.0(4) -1_655 . 1_555 N Sr2 O1 P1 109.46(29) 1_654 . 1_555 N # Powder diffraction data for histogram 1 #============================================================================== # 7. INSTRUMENT CHARACTERIZATION # 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 293 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Stoe StadiP' _diffrn_measurement_device_type 'Debye Scherrer' _diffrn_detector_type 'Linear PSD' _pd_meas_scan_method step # The following two items identify the program(s) used (if appropriate). _computing_data_collection 'STOE WinXPOW' # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator 'Ge (111)' # 10. Specimen size and mounting information # 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 _pd_spec_mounting 'glass capilary, 0.1' _pd_spec_mount_mode transmission _pd_spec_shape cylinder loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Sr 3.0 0.000 0.000 17.5663 1.55640 9.81840 14.0988 5.42200 0.16640 2.66940 132.376 2.50640 International_Tables_Vol_C P 6.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 International_Tables_Vol_C N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C O 6.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.78990 _diffrn_radiation_wavelength 1.54060 _diffrn_radiation_type 'Cu K\a' _pd_proc_ls_prof_R_factor 0.0202 _pd_proc_ls_prof_wR_factor 0.0263 _pd_proc_ls_prof_wR_expected 0.0216 _refine_ls_R_Fsqd_factor 0.02294 _pd_proc_ls_background_function ; GSAS Background function number 1 with 20 terms. Shifted Chebyshev function of 1st kind 1: 1887.04 2: -1419.93 3: 309.724 4: 173.533 5: -295.431 6: 99.2963 7: 110.053 8: -175.202 9: 113.158 10: 10.3895 11: -88.2940 12: 69.4046 13: -15.6629 14: -39.3226 15: 39.4908 16: -11.1272 17: -16.0324 18: 17.4757 19: -11.6105 20: -3.02740 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 0.30000 Correction is not refined. ; _exptl_absorpt_correction_T_min 0.46229 _exptl_absorpt_correction_T_max 0.48691 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_pref_orient_corr ; Spherical Harmonic ODF Spherical harmonic order= 10 The sample symmetry is: cylindrical (fiber texture) Index = 2 0 0 Coeff= -0.0143 Index = 4 0 -3 Coeff= -0.3292 Index = 4 0 0 Coeff= 0.1690 Index = 4 0 3 Coeff= -0.0351 Index = 6 0 -6 Coeff= -0.0022 Index = 6 0 -3 Coeff= 0.1253 Index = 6 0 0 Coeff= 0.1101 Index = 6 0 3 Coeff= 0.1605 Index = 6 0 6 Coeff= 0.1203 Index = 8 0 -6 Coeff= -0.0625 Index = 8 0 -3 Coeff= -0.3641 Index = 8 0 0 Coeff= 0.1055 Index = 8 0 3 Coeff= -0.3190 Index = 8 0 6 Coeff= 0.1600 Index = 10 0 -9 Coeff= 0.0753 Index = 10 0 -6 Coeff= 0.4132 Index = 10 0 -3 Coeff= -0.3690 Index = 10 0 0 Coeff= -0.0600 Index = 10 0 3 Coeff= -0.2468 Index = 10 0 6 Coeff= -0.4812 Index = 10 0 9 Coeff= 0.3067 Prefered orientation correction range: Min= 0.69372, Max= 1.26858 ; _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 15.195 #2(GV) = -12.084 #3(GW) = 8.689 #4(GP) = 8.343 #5(LX) = 0.130 #6(LY) = 21.185 #7(S/L) = 0.0167 #8(H/L) = 0.0197 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0060 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00600 _pd_proc_info_datetime 2008-08-06T13:06:08 _pd_calc_method 'Rietveld Refinement' #---- raw/calc data loop ----- _pd_meas_2theta_range_min 12.0 _pd_meas_2theta_range_max 90.0 _pd_meas_2theta_range_inc 0.01 _pd_proc_2theta_range_min 12.0 _pd_proc_2theta_range_max 90.0 _pd_proc_2theta_range_inc 0.01 _reflns_number_observed 159 _reflns_limit_h_min 0 _reflns_limit_h_max 6 _reflns_limit_k_min -2 _reflns_limit_k_max 3 _reflns_limit_l_min -5 _reflns_limit_l_max 5 _pd_meas_number_of_points 7789 _pd_proc_number_of_points 7789