# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Courvoisier, Emilie' ; ? ; ; ? ; 'Williams, Philip' '' '' 'Lim, Gin' '' '' 'Hughes, Colan' '' '' 'Harris, Kenneth' '' '' _publ_contact_author_name 'Harris, Kenneth' _publ_contact_author_email HarrisKDM@cardiff.ac.uk _publ_section_title ; The Crystal Structure of L-Arginine ; _journal_coden_ASTM ? _journal_coeditor_code ? _journal_coeditor_name ? _journal_coeditor_notes ; ? ; #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_accepted ? _journal_date_from_coeditor ? _journal_date_printers_final ? _journal_date_printers_first ? _journal_date_proofs_in ? _journal_date_proofs_out ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_issue ? _journal_name_full ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_volume ? _journal_year ? _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO _publ_requested_coeditor_name ? _publ_requested_journal ? # Attachment '- Structure.cif' data_RIET_1_publ _database_code_depnum_ccdc_archive 'CCDC 855058' #TrackingRef '- Structure.cif' _pd_block_id 2011-08-22T15:13|RIET_1|| _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2011-08-22T15:13 _audit_update_record ; 2011-08-22T15:13 Initial CIF as created by GSAS2CIF ; _publ_section_title_footnote ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. 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 ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 2 _refine_ls_goodness_of_fit_all 1.33 _refine_ls_number_restraints 146 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/Documents and Settings/emilie/My Documents/Data/ArgS-cap-l' _cell_length_a 9.7565(4) _cell_length_b 16.0230(5) _cell_length_c 5.58047(28) _cell_angle_alpha 90.0 _cell_angle_beta 98.058(4) _cell_angle_gamma 90.0 _cell_volume 863.77(10) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-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 O O1 0.0063 0.8682 -0.01302 1.0 Uiso 0.03037 2 O O2 0.22705 0.84814 0.009 1.0 Uiso 0.03037 2 C C3 0.11366 0.83018 0.07543 1.0 Uiso 0.03037 2 N N4 -0.03325 0.76059 0.33395 1.0 Uiso 0.03037 2 H H5 -0.05418 0.81512 0.39961 1.0 Uiso 0.03644 2 H H6 -0.03761 0.71749 0.45726 1.0 Uiso 0.03644 2 H H7 0.17435 0.77383 0.40607 1.0 Uiso 0.03644 2 C C8 0.10634 0.76226 0.26341 1.0 Uiso 0.03037 2 H H9 0.21372 0.6844 0.06087 1.0 Uiso 0.03644 2 H H10 0.16484 0.63838 0.28888 1.0 Uiso 0.03644 2 C C11 0.13782 0.67817 0.15738 1.0 Uiso 0.03037 2 H H12 -0.05758 0.62604 0.09865 1.0 Uiso 0.03644 2 H H13 -0.03144 0.6914 -0.10699 1.0 Uiso 0.03644 2 C C14 0.00977 0.64612 -0.00282 1.0 Uiso 0.03037 2 C C15 0.05023 0.57496 -0.15889 1.0 Uiso 0.03037 2 H H16 0.11257 0.59593 -0.26838 1.0 Uiso 0.03644 2 H H17 0.09724 0.53135 -0.05501 1.0 Uiso 0.03644 2 N N18 -0.07508 0.54009 -0.30167 1.0 Uiso 0.03037 2 H H19 -0.16646 0.55287 -0.25722 1.0 Uiso 0.03644 2 C C20 -0.0646 0.49323 -0.4935 1.0 Uiso 0.03037 2 N N21 0.05832 0.47555 -0.55322 1.0 Uiso 0.03037 2 H H22 0.14208 0.49713 -0.45542 1.0 Uiso 0.03644 2 H H23 0.06582 0.44083 -0.69537 1.0 Uiso 0.03644 2 N N24 -0.17724 0.46412 -0.62537 1.0 Uiso 0.03037 2 H H25 -0.26858 0.4772 -0.58124 1.0 Uiso 0.03644 2 H H26 -0.16957 0.42941 -0.76747 1.0 Uiso 0.03644 2 O O27 0.4636 -0.04389 0.55513 1.0 Uiso 0.03037 2 O O28 0.67618 -0.0099 0.52951 1.0 Uiso 0.03037 2 C C29 0.54949 -0.00197 0.45845 1.0 Uiso 0.03037 2 N N30 0.35164 0.04521 0.17395 1.0 Uiso 0.03037 2 H H31 0.3378 -0.00998 0.09873 1.0 Uiso 0.03644 2 H H32 0.31719 0.08827 0.05599 1.0 Uiso 0.03644 2 H H33 0.55185 0.04892 0.11915 1.0 Uiso 0.03644 2 C C34 0.49998 0.05853 0.25481 1.0 Uiso 0.03037 2 H H35 0.61692 0.15261 0.43485 1.0 Uiso 0.03644 2 H H36 0.51374 0.18584 0.20662 1.0 Uiso 0.03644 2 C C37 0.5235 0.1476 0.34501 1.0 Uiso 0.03037 2 H H38 0.32679 0.17767 0.41331 1.0 Uiso 0.03644 2 H H39 0.41236 0.12458 0.62692 1.0 Uiso 0.03644 2 C C40 0.41765 0.16979 0.5103 1.0 Uiso 0.03037 2 C C41 0.46139 0.25003 0.6451 1.0 Uiso 0.03037 2 H H42 0.55034 0.24134 0.74757 1.0 Uiso 0.03644 2 H H43 0.47087 0.29459 0.52826 1.0 Uiso 0.03644 2 N N44 0.35609 0.27394 0.79727 1.0 Uiso 0.03037 2 H H45 0.2665 0.24527 0.77834 1.0 Uiso 0.03644 2 C C46 0.38469 0.33176 0.96684 1.0 Uiso 0.03037 2 N N47 0.28513 0.36219 1.07871 1.0 Uiso 0.03037 2 H H48 0.18997 0.34205 1.03649 1.0 Uiso 0.03644 2 H H49 0.30635 0.40493 1.20404 1.0 Uiso 0.03644 2 N N50 0.51278 0.35905 1.02421 1.0 Uiso 0.03037 2 H H51 0.58691 0.33656 0.9414 1.0 Uiso 0.03644 2 H H52 0.53371 0.40179 1.1496 1.0 Uiso 0.03644 2 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'C6 H14 N4 O2' _chemical_formula_weight 174.20 _cell_formula_units_Z 4 # 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? # Powder diffraction data for histogram 1 #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # 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 ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type ? _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 two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # 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 ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 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 # 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' 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 O 8.0 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 C 24.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C N 16.0 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 H 56.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.55 _diffrn_radiation_wavelength 1.5406 _diffrn_radiation_type ? _pd_proc_ls_prof_R_factor 0.0133 _pd_proc_ls_prof_wR_factor 0.0185 _pd_proc_ls_prof_wR_expected 0.0137 _refine_ls_R_Fsqd_factor 0.08497 _pd_proc_ls_background_function ; GSAS Background function number 1 with 36 terms. Shifted Chebyshev function of 1st kind 1: 5905.06 2: -6699.29 3: 2678.66 4: -703.542 5: 257.697 6: -287.545 7: 453.962 8: -662.033 9: 709.943 10: -480.741 11: 96.1616 12: 227.044 13: -303.200 14: 117.700 15: 96.6022 16: -136.295 17: 79.7649 18: -64.1878 19: 43.3414 20: 45.5407 21: -103.676 22: 77.5385 23: -13.7893 24: -22.8848 25: 36.3192 26: -36.3655 27: 27.0807 28: 0.687396 29: -19.7985 30: 30.2796 31: -24.4665 32: 8.75402 33: 18.7222 34: -32.0287 35: 10.8968 36: -4.65226 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 1.08543 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.78198, Max= 1.13084 ; _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) = 423.325 #2(GV) = -126.975 #3(GW) = 14.058 #4(GP) = 0.000 #5(LX) = 0.000 #6(LY) = 23.826 #7(S/L) = 0.0214 #8(H/L) = 0.0194 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = -0.028 #15(L22) = -0.004 #16(L33) = 0.469 #17(L12) = 0.157 #18(L13) = 0.090 #19(L23) = -0.087 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_info_datetime 2011-08-22T15:13:12 _pd_calc_method 'Rietveld Refinement' #---- raw/calc data loop ----- _pd_meas_2theta_range_min 4.0 _pd_meas_2theta_range_max 70.00196 _pd_meas_2theta_range_inc 0.01707 _pd_proc_2theta_range_min 4.00442 _pd_proc_2theta_range_max 70.00637 _pd_proc_2theta_range_inc 0.01707 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 18548.0 0.0000539 18571.30273 18571.30273 18370.0 0.0000544 18487.74609 18487.74609 18389.0 0.0000544 18407.66992 18407.66992 18216.0 0.0000549 18330.64258 18330.64258 18244.0 0.0000548 18256.33594 18256.33594 18213.0 0.0000549 18184.40625 18184.40625 18040.0 0.0000554 18114.55859 18114.55859 18004.0 0.0000555 18046.53125 18046.53125 18165.0 0.0000551 17980.08008 17980.08008 17865.0 0.0000560 17914.98633 17914.98633 17888.0 0.0000559 17851.05273 17851.05273 17738.0 0.0000564 17788.12305 17788.12305 17995.0 0.0000556 17726.03320 17726.03320 17743.0 0.0000564 17664.63867 17664.63867 17709.0 0.0000565 17603.83984 17603.83984 17666.0 0.0000566 17543.52734 17543.52734 17565.0 0.0000569 17483.60352 17483.60352 17439.0 0.0000573 17424.00781 17424.00781 17582.0 0.0000569 17364.66016 17364.66016 17283.0 0.0000579 17305.52539 17305.52539 17199.0 0.0000581 17246.53711 17246.53711 17065.0 0.0000586 17187.67188 17187.67188 17118.0 0.0000584 17128.90625 17128.90625 17277.0 0.0000579 17070.20898 17070.20898 17076.0 0.0000586 17011.57031 17011.57031 16823.0 0.0000594 16952.98828 16952.98828 16937.0 0.0000590 16894.45313 16894.45313 16691.0 0.0000599 16835.97070 16835.97070 16734.0 0.0000598 16777.54102 16777.54102 16640.0 0.0000601 16719.17188 16719.17188 16549.0 0.0000604 16660.88086 16660.88086 16492.0 0.0000606 16602.67969 16602.67969 16614.0 0.0000602 16544.57617 16544.57617 16478.0 0.0000607 16486.59570 16486.59570 16214.0 0.0000617 16428.76367 16428.76367 16296.0 0.0000614 16371.08398 16371.08398 16459.0 0.0000608 16313.59082 16313.59082 16043.0 0.0000623 16256.29785 16256.29785 16123.0 0.0000620 16199.23438 16199.23438 16192.0 0.0000618 16142.41992 16142.41992 16064.0 0.0000623 16085.87207 16085.87207 16035.0 0.0000624 16029.61621 16029.61621 15911.0 0.0000628 15973.67285 15973.67285 15707.0 0.0000637 15918.06445 15918.06445 15857.0 0.0000631 15862.80078 15862.80078 15866.0 0.0000630 15807.91992 15807.91992 16074.0 0.0000622 15753.42871 15753.42871 15754.0 0.0000635 15699.34180 15699.34180 15553.0 0.0000643 15645.68359 15645.68359 15478.0 0.0000646 15592.47070 15592.47070 15491.0 0.0000646 15539.71094 15539.71094 15396.0 0.0000650 15487.42285 15487.42285 15706.0 0.0000637 15435.61328 15435.61328 15499.0 0.0000645 15384.30957 15384.30957 15311.0 0.0000653 15333.50391 15333.50391 15077.0 0.0000663 15283.21191 15283.21191 15228.0 0.0000657 15233.43652 15233.43652 15053.0 0.0000664 15184.19727 15184.19727 15124.0 0.0000661 15135.49414 15135.49414 15170.0 0.0000659 15087.33398 15087.33398 14900.0 0.0000671 15039.71387 15039.71387 14904.0 0.0000671 14992.63867 14992.63867 14913.0 0.0000671 14946.11621 14946.11621 14730.0 0.0000679 14900.14648 14900.14648 14816.0 0.0000675 14854.72656 14854.72656 14906.0 0.0000671 14809.85352 14809.85352 14948.0 0.0000669 14765.52832 14765.52832 14745.0 0.0000678 14721.74414 14721.74414 14849.0 0.0000673 14678.50977 14678.50977 14549.0 0.0000687 14635.81348 14635.81348 14711.0 0.0000680 14593.64941 14593.64941 14448.0 0.0000692 14552.01074 14552.01074 14477.0 0.0000691 14510.89746 14510.89746 14500.0 0.0000690 14470.29883 14470.29883 14657.0 0.0000682 14430.20703 14430.20703 14425.0 0.0000693 14390.62109 14390.62109 14379.0 0.0000695 14351.52734 14351.52734 14442.0 0.0000692 14312.91699 14312.91699 14195.0 0.0000704 14274.79004 14274.79004 14338.0 0.0000697 14237.12402 14237.12402 14253.0 0.0000702 14199.92480 14199.92480 14154.0 0.0000707 14163.16602 14163.16602 14090.0 0.0000710 14126.85547 14126.85547 14156.0 0.0000706 14090.97266 14090.97266 14013.0 0.0000714 14055.51172 14055.51172 14034.0 0.0000713 14020.46094 14020.46094 13976.0 0.0000716 13985.80859 13985.80859 13977.0 0.0000715 13951.54980 13951.54980 13991.0 0.0000715 13917.66602 13917.66602 14110.0 0.0000709 13884.15723 13884.15723 14002.0 0.0000714 13851.01172 13851.01172 13802.0 0.0000725 13818.21582 13818.21582 13943.0 0.0000717 13785.76172 13785.76172 13811.0 0.0000724 13753.62793 13753.62793 13753.0 0.0000727 13721.82910 13721.82910 13520.0 0.0000740 13690.33691 13690.33691 13922.0 0.0000718 13659.14746 13659.14746 13700.0 0.0000730 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0.000681 1392.85828 1452.15344 1424.0 0.000702 1392.49963 1450.02625 1432.0 0.000698 1392.15540 1447.66455 1390.0 0.000719 1391.82581 1445.07495 1412.0 0.000708 1391.51050 1442.36023 1477.0 0.000677 1391.20862 1439.52319 1430.0 0.000699 1390.92175 1436.56104 1465.0 0.000683 1390.64990 1433.57300 1400.0 0.000714 1390.39111 1430.57922 1419.0 0.000705 1390.14697 1427.63257 1484.0 0.000674 1389.91675 1424.77075 1418.0 0.000705 1389.70056 1422.03125 1343.0 0.000745 1389.49841 1419.43689 1398.0 0.000715 1389.30994 1417.01123 1401.0 0.000714 1389.13428 1414.76343 1439.0 0.000695 1388.97290 1412.70752 1422.0 0.000703 1388.82471 1410.84241 1366.0 0.000732 1388.68872 1409.20825 1404.0 0.000712 1388.56653 1407.72253 1395.0 0.000717 1388.45605 1406.41858 1324.0 0.000755 1388.35803 1405.28967 1393.0 0.000718 1388.27271 1404.33606 1396.0 0.000716 1388.19861 1403.53162 1404.0 0.000712 1388.13599 1402.87573 1422.0 0.000703 1388.08484 1402.36084 1442.0 0.000693 1388.04443 1401.97742 1411.0 0.000709 1388.01489 1401.71802 1404.0 0.000712 1387.99524 1401.57581 1416.0 0.000706 1387.98621 1401.54578 1453.0 0.000688 1387.98560 1401.62024 1377.0 0.000726 1387.99463 1401.79529 1392.0 0.000718 1388.01270 1402.06799 1420.0 0.000704 1388.03870 1402.43323 1411.0 0.000709 1388.07300 1402.88428 1389.0 0.000720 1388.11450 1403.41846 1402.0 0.000713 1388.16309 1404.02991 1442.0 0.000693 1388.21838 1404.71216 1443.0 0.000693 1388.27966 1405.45898 1461.0 0.000684 1388.34656 1406.27100 1434.0 0.000697 1388.41882 1407.12415 1439.0 0.000695 1388.49536 1408.01868 1421.0 0.000704 1388.57629 1408.94861 1442.0 0.000693 1388.66113 1409.91028 1486.0 0.000673 1388.74878 1410.95630 1464.0 0.000683 1388.83948 1411.97266 1422.0 0.000703 1388.93188 1413.00916 1447.0 0.000691 1389.02563 1414.07825 1436.0 0.000696 1389.12109 1415.14539 1434.0 0.000697 1389.21655 1416.20557 1396.0 0.000716 1389.31177 1417.24707 1391.0 0.000719 1389.40662 1418.25391 1435.0 0.000697 1389.49988 1419.20996 1390.0 0.000719 1389.59204 1420.12476 1449.0 0.000690 1389.68152 1420.94604 1452.0 0.000689 1389.76782 1421.69495 1462.0 0.000684 1389.85120 1422.36621 1498.0 0.000668 1389.92993 1422.97009 1420.0 0.000704 1390.00403 1423.54114 1400.0 0.000714 1390.07336 1424.07983 1428.0 0.000700 1390.13660 1424.60071 1391.0 0.000719 1390.19385 1425.13770 1406.0 0.000711 1390.24402 1425.65894 1386.0 0.000722 1390.28699 1426.18579 1422.0 0.000703 1390.32202 1426.71753 1395.0 0.000717 1390.34839 1427.28259 1445.0 0.000692 1390.36572 1427.77515 1375.0 0.000727 1390.37390 1428.21057 1466.0 0.000682 1390.37146 1428.55652 1513.0 0.000661 1390.35901 1428.77832 1403.0 0.000713 1390.33508 1428.82117 1394.0 0.000717 1390.30005 1428.69727 1447.0 0.000691 1390.25342 1428.38074 1455.0 0.000687 1390.19336 1427.83496 1449.0 0.000690 1390.12036 1427.13843 1394.0 0.000717 1390.03479 1426.23523 1446.0 0.000692 1389.93518 1425.23547 1459.0 0.000685 1389.82141 1424.19580 1390.0 0.000719 1389.69336 1423.13794 1371.0 0.000729 1389.55017 1422.18750 1398.0 0.000715 1389.39209 1421.30249 1444.0 0.000693 1389.21851 1420.69116 1392.0 0.000718 1389.02893 1420.15930 1352.0 0.000740 1388.82288 1419.80200 1411.0 0.000709 1388.60083 1419.63965 1414.0 0.000707 1388.36218 1419.68347 1375.0 0.000727 1388.10681 1419.92871 1443.0 0.000693 1387.83435 1420.36023 1412.0 0.000708 1387.54456 1420.95605 1363.0 0.000734 1387.23743 1421.71167 1407.0 0.000711 1386.91345 1422.54688 1432.0 0.000698 1386.57117 1423.44153 1337.0 0.000748 1386.21204 1424.35217 1462.0 0.000684 1385.83521 1425.24548 1415.0 0.000707 1385.44031 1426.11011 1427.0 0.000701 1385.02808 1426.79358 1515.0 0.000660 1384.59863 1427.37073 1453.0 0.000688 1384.15100 1427.72717 1469.0 0.000681 1383.68665 1427.90149 1437.0 0.000696 1383.20496 1427.90381 1362.0 0.000734 1382.70605 1427.73743 1454.0 0.000688 1382.19043 1427.43152 1353.0 0.000739 1381.65759 1427.00977 1472.0 0.000679 1381.10938 1426.49768 1510.0 0.000662 1380.54456 1425.91345 1377.0 0.000726 1379.96460 1425.27112 1402.0 0.000713 1379.36829 1424.57568 1454.0 0.000688 1378.75769 1423.82849 1445.0 0.000692 1378.13184 1423.02466 1413.0 0.000708 1377.49268 1422.15808 1382.0 0.000724 1376.83887 1421.21313 1380.0 0.000725 1376.17261 1420.18066 1382.0 0.000724 1375.49390 1419.04443 1366.0 0.000732 1374.80273 1417.78833 1411.0 0.000709 1374.10083 1416.40137 1493.0 0.000670 1373.38770 1414.91943 1405.0 0.000712 1372.66370 1413.25378 1428.0 0.000700 1371.93054 1411.46436 1364.0 0.000733 1371.18933 1409.57544 1363.0 0.000734 1370.43982 1407.61694 1407.0 0.000711 1369.68237 1405.62781 1413.0 0.000708 1368.91882 1403.64905 1431.0 0.000699 1368.15002 1401.72107 1456.0 0.000687 1367.37537 1399.87646 1345.0 0.000743 1366.59717 1398.14526 1374.0 0.000728 1365.81616 1396.55408 1459.0 0.000685 1365.03259 1395.11450 1390.0 0.000719 1364.24792 1393.84143 1389.0 0.000720 1363.46301 1392.73999 1427.0 0.000701 1362.67749 1391.81030 1406.0 0.000711 1361.89526 1391.05664 1391.0 0.000719 1361.11414 1390.47241 1374.0 0.000728 1360.33740 1390.04822 1394.0 0.000717 1359.56348 1389.84058 1356.0 0.000737 1358.79712 1389.71582 1380.0 0.000725 1358.03662 1389.72375 1323.0 0.000756 1357.28259 1389.84937 1468.0 0.000681 1356.53784 1390.09668 1454.0 0.000688 1355.80237 1390.39148 1417.0 0.000706 1355.07813 1390.72974 1399.0 0.000715 1354.36450 1391.07751 1366.0 0.000732 1353.66394 1391.40137 1393.0 0.000718 1352.97632 1391.66943 1435.0 0.000697 1352.30396 1391.85962 1410.0 0.000709 1351.64661 1391.95850 1379.0 0.000725 1351.00671 1391.96729 1370.0 0.000730 1350.38293 1391.81653 1400.0 0.000714 1349.77783 1391.70959 1353.0 0.000739 1349.19177 1391.59180 1347.0 0.000742 1348.62659 1391.51099 1403.0 0.000713 1348.08167 1391.51257 1411.0 0.000709 1347.55957 1391.63367 1365.0 0.000733 1347.05920 1391.89819 1348.0 0.000742 1346.58264 1392.32422 1436.0 0.000696 1346.12964 1392.91003 1383.0 0.000723 1345.70203 1393.63586 1363.0 0.000734 1345.29944 1394.46863 1434.0 0.000697 1344.92334 1395.37244 1419.0 0.000705 1344.57373 1396.27539 1384.0 0.000723 1344.25110 1397.11865 1409.0 0.000710 1343.95667 1397.82788 1434.0 0.000697 1343.68970 1398.33508 1457.0 0.000686 1343.45117 1398.44775 1420.0 0.000704 1343.24207 1398.46375 1392.0 0.000718 1343.06079 1398.08350 1423.0 0.000703 1342.90906 1397.37610 1334.0 0.000750 1342.78723 1396.38477 1418.0 0.000705 1342.69385 1395.15955 1415.0 0.000707 1342.63013 1393.76270 1385.0 0.000722 1342.59583 1392.25403 1411.0 0.000709 1342.59021 1390.68604 1367.0 0.000732 1342.61353 1389.10010 1379.0 0.000725 1342.66541 1387.53271 1422.0 0.000703 1342.74536 1386.00476 1427.0 0.000701 1342.85315 1384.53625 1366.0 0.000732 1342.98792 1383.14136 1401.0 0.000714 1343.14905 1381.82861 1313.0 0.000762 1343.33679 1380.63416 1368.0 0.000731 1343.54883 1379.51184 1405.0 0.000712 1343.78552 1378.52075 1363.0 0.000734 1344.04553 1377.60645 1358.0 0.000736 1344.32739 1376.86755 1348.0 0.000742 1344.63098 1376.16479 1447.0 0.000691 1344.95374 1375.57556 1339.0 0.000747 1345.29614 1375.10693 1359.0 0.000736 1345.65601 1374.76880 1411.0 0.000709 1346.03125 1374.59387 1374.0 0.000728 1346.42151 1374.54248 1431.0 0.000699 1346.82471 1374.64941 1447.0 0.000691 1347.23889 1374.95886 1343.0 0.000745 1347.66321 1375.40466 1296.0 0.000772 1348.09485 1376.01770 1419.0 0.000705 1348.53247 1376.79419 1306.0 0.000766 1348.97437 1377.73621 1438.0 0.000695 1349.41858 1378.83508 1423.0 0.000703 1349.86230 1380.08313 1369.0 0.000730 1350.30444 1381.46289 1392.0 0.000718 1350.74243 1382.96143 1383.0 0.000723 1351.17334 1384.65369 1395.0 0.000717 1351.59668 1386.32874 1412.0 0.000708 1352.00842 1388.05542 1382.0 0.000724 1352.40784 1389.80994 1299.0 0.000770 1352.79126 1391.56299 1374.0 0.000728 1353.15686 1393.28809 1397.0 0.000716 1353.50281 1394.95972 1441.0 0.000694 1353.82666 1396.55542 1444.0 0.000693 1354.12549 1398.05676 1405.0 0.000712 1354.39795 1399.43835 1392.0 0.000718 1354.64075 1400.69275 1422.0 0.000703 1354.85193 1401.81482 1366.0 0.000732 1355.02966 1402.80017 1275.0 0.000784 1355.17126 1403.65369 1421.0 0.000704 1355.27563 1404.38428 1458.0 0.000686 1355.33899 1405.00427 1441.0 0.000694 1355.36096 1405.53638 1392.0 0.000718 1355.33887 1406.00488 1409.0 0.000710 1355.27148 1406.43909 1375.0 0.000727 1355.15625 1406.86499 1358.0 0.000736 1354.99255 1407.29346 1403.0 0.000713 1354.77869 1407.78577 1384.0 0.000723 1354.51282 1408.33423 1453.0 0.000688 1354.19470 1408.94336 1470.0 0.000680 1353.82300 1409.61133 1428.0 0.000700 1353.39685 1410.32056 1376.0 0.000727 1352.91553 1411.05286 1427.0 0.000701 1352.37842 1411.77673 1413.0 0.000708 1351.78613 1412.46838 1431.0 0.000699 1351.13867 1413.07507 1435.0 0.000697 1350.43457 1413.65942 1409.0 0.000710 1349.67676 1414.00610 1411.0 0.000709 1348.86462 1414.17700 1419.0 0.000705 1347.99902 1414.15552 1417.0 0.000706 1347.08325 1413.93323 1412.0 0.000708 1346.11548 1413.41711 1397.0 0.000716 1345.10022 1412.80640 1375.0 0.000727 1344.03821 1412.02051 1387.0 0.000721 1342.93359 1411.07336 1358.0 0.000736 1341.78833 1409.97888 1425.0 0.000702 1340.60400 1408.74280 1367.0 0.000732 1339.38586 1407.36963 1435.0 0.000697 1338.13733 1405.85547 1351.0 0.000740 1336.86145 1404.18372 1442.0 0.000693 1335.56409 1402.38989 1345.0 0.000743 1334.24792 1400.34961 1366.0 0.000732 1332.92053 1398.09485 1438.0 0.000695 1331.58521 1395.60706 1407.0 0.000711 1330.24683 1392.87915 1455.0 0.000687 1328.91345 1389.92017 1406.0 0.000711 1327.59082 1386.75183 1322.0 0.000756 1326.28259 1383.40393 1391.0 0.000719 1324.99866 1379.92395 1456.0 0.000687 1323.74402 1376.36304 1365.0 0.000733 1322.52502 1372.77087 1368.0 0.000731 1321.35107 1369.20813 1392.0 0.000718 1320.22668 1365.71606 1394.0 0.000717 1319.16113 1362.34473 1340.0 0.000746 1318.15906 1359.12561 1429.0 0.000700 1317.22961 1356.09399 1352.0 0.000740 1316.37964 1353.26697 1377.0 0.000726 1315.61523 1350.66406 1348.0 0.000742 1314.94324 1348.28796 1366.0 0.000732 1314.37085 1346.14648 1375.0 0.000727 1313.90186 1344.23315 1295.0 0.000772 1313.54346 1342.54504 1323.0 0.000756 1313.29919 1341.07458 1341.0 0.000746 1313.17371 1339.81506 1341.0 0.000746 1313.17041 1338.76099 1352.0 0.000740 1313.29028 1337.90747 1365.0 0.000733 1313.53601 1337.25476 1334.0 0.000750 1313.90649 1336.80103 1300.0 0.000769 1314.40100 1336.55066 1334.0 0.000750 1315.01440 1336.50134 1289.0 0.000776 1315.74414 1336.65698 1330.0 0.000752 1316.58142 1336.96143 1353.0 0.000739 1317.51770 1337.51636 1336.0 0.000749 1318.54163 1338.26392 1308.0 0.000765 1319.63843 1339.19189 1307.0 0.000765 1320.79175 1340.28955 1406.0 0.000711 1321.97986 1341.53979 1358.0 0.000736 1323.17932 1342.91943 1272.0 0.000786 1324.36230 1344.40601 1294.0 0.000773 1325.49768 1345.94336 1371.0 0.000729 1326.54590 1347.54358 1349.0 0.000741 1327.46729 1349.14172 1366.0 0.000732 1328.21521 1350.68005 1408.0 0.000710 1328.73608 1352.11865 1351.0 0.000740 1328.97034 1353.29626 1353.0 0.000739 1328.85303 1354.31079 1406.0 0.000711 1328.30969 1354.99060 1317.0 0.000759 1327.26013 1355.23962 1331.0 . . . _pd_meas_number_of_points 3868 _pd_proc_number_of_points 3868 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 0 0 o 12.200 2.794 0.00 9.66013 0.45 1 1 0 o 89.340 88.879 102.11 8.27292 4.87 0 2 0 o 1170.797 1116.320 -51.89 8.01150 30.35 1 2 0 o 17.380 1.343 83.54 6.16671 0.52 0 0 1 o -0.011 0.931 0.00 5.52538 0.00 0 1 1 o 1114.340 1167.818 44.77 5.22352 17.12 1 0 -1 o 1864.689 1706.157 0.00 5.11520 14.56 1 1 -1 o 265.078 184.638 121.81 4.87291 3.83 2 0 0 o 8143.418 8187.938 0.00 4.83006 73.77 1 3 0 o 125.923 129.810 78.17 4.67415 2.13 2 1 0 o 4045.507 4033.079 13.98 4.62452 67.08 1 0 1 o 204.801 225.735 0.00 4.53035 1.23 0 2 1 o 5584.683 5647.190 -146.07 4.54851 69.76 1 1 1 o 656.235 665.063 -6.64 4.35945 7.36 1 2 -1 o 1185.111 1120.797 92.58 4.31136 13.93 2 2 0 o 555.221 617.748 79.05 4.13646 7.30 0 4 0 o 1137.518 1117.712 41.37 4.00575 7.06 1 2 1 o 570.003 562.018 122.94 3.94351 5.39 2 0 -1 o 10.338 9.070 180.00 3.91888 0.05 0 3 1 o 8807.543 8812.413 179.99 3.84019 82.64 2 1 -1 o 2067.082 1968.267 -61.72 3.80667 20.13 1 3 -1 o 175.236 100.241 109.23 3.69424 1.57 1 4 0 o 55.391 29.404 58.64 3.70024 0.58 2 3 0 o 34.019 68.846 170.48 3.58242 0.34 2 2 -1 o 741.107 1030.103 172.54 3.52029 6.26 1 3 1 o 338.180 335.363 117.48 3.45488 2.56 2 0 1 o 2853.853 2336.965 180.00 3.40752 10.28 2 1 1 o 583.202 653.135 27.45 3.33299 4.06 0 4 1 o 14426.320 14875.311 148.20 3.24314 100.00 2 3 -1 o 3311.448 2791.871 -45.31 3.15960 22.63 1 4 -1 o 1455.120 1176.902 -152.49 3.15379 9.72 3 0 0 o 20.547 18.575 0.00 3.22004 0.08 2 2 1 o 887.272 732.144 7.34 3.13568 5.51 3 1 0 o 64.662 52.319 151.04 3.15693 0.48 2 4 0 o 49.526 73.802 -18.12 3.08335 0.35 1 5 0 o 76.154 257.476 -161.02 3.04161 0.55 3 2 0 o 2.950 2.569 4.35 2.98774 0.02 1 4 1 o 988.263 1208.965 -115.95 3.00091 5.81 3 0 -1 o 263.761 270.933 0.00 2.96902 0.81 3 1 -1 o 189.280 332.825 -51.90 2.91932 1.13 2 3 1 o 2003.706 1953.436 -112.92 2.87267 10.60 2 4 -1 o 336.825 363.343 161.74 2.80127 1.81 3 2 -1 o 254.293 231.654 22.01 2.78399 1.37 0 0 2 o 3077.396 2700.615 0.00 2.76269 5.99 1 0 -2 o 424.472 360.108 0.00 2.76046 0.84 3 3 0 o 152.981 124.483 18.03 2.75764 0.85 1 1 -2 o 224.058 174.702 -57.18 2.72039 0.87 1 5 -1 o 130.048 99.423 99.78 2.71568 0.65 0 1 2 o 561.332 442.156 98.81 2.72252 2.13 0 5 1 o 281.725 254.729 144.51 2.77211 1.44 2 5 0 o 469.025 542.501 105.88 2.67032 2.45 0 6 0 o 2289.834 2643.941 2.99 2.67050 5.99 1 2 -2 o 10.467 9.165 -32.04 2.60988 0.04 3 0 1 o 466.817 535.829 0.00 2.62653 1.02 1 5 1 o 584.770 528.272 -176.29 2.61623 2.62 2 4 1 o 1449.200 1245.729 170.65 2.59548 6.29 3 3 -1 o 7.011 6.020 52.30 2.59502 0.03 0 2 2 o 3559.312 3090.633 -67.08 2.61176 12.68 1 0 2 o 347.915 747.967 180.00 2.56292 0.59 3 1 1 o 343.915 287.198 5.48 2.59193 1.46 1 6 0 o 34.254 31.003 175.50 2.57396 0.16 2 0 -2 o 2.593 79.299 0.00 2.55760 0.01 1 1 2 o 5.261 40.603 -88.49 2.53075 0.02 2 1 -2 o 134.214 303.615 46.02 2.52563 0.48 3 4 0 o 167.183 392.308 73.06 2.50970 0.78 2 5 -1 o -1.326 105.514 -130.05 2.48077 0.00 3 2 1 o -0.551 28.859 164.03 2.49582 0.00 1 3 -2 o 595.297 493.158 -102.02 2.45229 1.95 2 2 -2 o 926.597 752.878 -119.79 2.43646 3.06 1 2 2 o 157.341 125.600 103.26 2.44106 0.49 0 3 2 o 1390.135 1083.580 72.05 2.45385 4.46 3 4 -1 o 9.143 8.816 -88.93 2.38526 0.04 4 0 0 o 352.147 380.101 0.00 2.41503 0.74 1 6 -1 o 787.655 767.468 36.64 2.36730 2.96 4 1 0 o 961.365 879.487 -135.32 2.38806 3.89 0 6 1 o 3483.030 3518.795 84.99 2.40440 13.37 3 3 1 o 33.719 48.619 90.24 2.35695 0.12 2 6 0 o 53.012 55.053 -148.37 2.33708 0.21 2 3 -2 o 129.188 118.684 159.80 2.30676 0.39 2 5 1 o 19.238 19.028 -116.20 2.33444 0.07 4 2 0 o 323.732 287.115 -82.45 2.31226 1.23 4 0 -1 o 1193.022 1208.512 0.00 2.33633 2.25 1 3 2 o 913.564 813.422 -76.17 2.31066 2.60 1 4 -2 o 264.169 291.905 -167.77 2.27301 0.76 4 1 -1 o 425.856 375.099 44.44 2.31189 1.56 1 6 1 o 856.603 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