# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_START_publ _pd_block_id 2009-10-19T15:10|START|Serre|XRAY _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2009-10-19T15:10 _audit_author_name Serre _audit_update_record ; 2009-10-19T15:10 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Christian Serre' _publ_contact_author_address ; Institut Lavoisier CNRS-Université de Versailles Saint Quentin en Yvelines 45 Avenue des Etats-Unis 78035 Versailles Cedex FRANCE ; _publ_contact_author_email ; serre@chimie.uvsq.fr ; _publ_contact_author_fax ; 00 33 (0)1 39 25 44 52 ; _publ_contact_author_phone ; 00 33 (0)1 39 25 43 05 ; _publ_contact_letter ; ? ; _publ_requested_journal ; Chemical Communications ; _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; A zirconium methacrylate oxocluster as precursor for the low-temperature synthesis of porous zirconium (IV) dicarboxylates ; _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' ; ? ; ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; The exchange of the monocarboxylate ligand of the zirconium methacrylate oxocluster Zr6O4(OH)4(OMc)12 (OMc = CH2=CH(CH3)COO) with dicarboxylic acids (trans, trans muconic acid and terephthalic acid) leads to porous zirconium dicarboxylates exhibiting the UiO-66 architecture; the mild reaction conditions allow a control of their particle size ; _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 2.66 _refine_ls_shift/su_mean 0.42 _computing_structure_refinement Fullprof _refine_ls_number_parameters 39 _refine_ls_goodness_of_fit_all 2.70 _refine_ls_number_restraints 0 _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 Fullprof _pd_phase_name "from C:/Documents and Settings/Stu/Bureau/ZrMu/Zr6muconate_vrai.ci" _cell_length_a 20.9550(23) _cell_length_b 20.955 _cell_length_c 20.955 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 9201.6(30) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "F m -3 m" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+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 Zr Zr 0.0 0.0 0.1237 1.0 Uiso 0.0 24 O O1 0.0712 0.0712 0.0712 1.0 Uiso 0.0 32 O O2 0.0988 0.0 0.1743 1.0 Uiso 0.0 96 C C1 0.1563 0.0 0.1563 1.0 Uiso 0.0 48 C C2 0.2033 0.0 0.2033 1.0 Uiso 0.0 48 C C3 0.2626 0.0 0.1851 1.0 Uiso 0.0 96 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "C24 O16 Zr3" _chemical_formula_weight 817.91 _cell_formula_units_Z 8 # 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 Zr O1 2.37958(21) . 1_555 N Zr O1 2.37958(21) . 5_555 N Zr O1 2.37958(21) . 6_555 N Zr O1 2.37958(21) . 8_555 N Zr O2 2.32608(21) . 1_555 N Zr O2 2.32608(21) . 13_555 N Zr O2 2.32608(21) . -4_555 N Zr O2 2.32608(21) . -16_555 N O1 Zr 2.37958(21) . 1_555 N O1 Zr 2.37958(19) . 2_555 N O1 Zr 2.37958(19) . 3_555 N O2 Zr 2.32608(21) . 1_555 N O2 C1 1.26257(13) . 1_555 N C1 O2 1.26257(13) . 1_555 N C1 O2 1.26257(13) . 14_555 N C1 C2 1.39284(11) . 1_555 N C2 C1 1.39284(11) . 1_555 N C2 C3 1.29984(13) . 1_555 N C2 C3 1.29984(13) . 14_555 N C3 C2 1.29984(13) . 1_555 N C3 C3 1.54990(12) . 219_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 O1 Zr O1 77.6582(31) 1_555 . 5_555 N O1 Zr O1 77.6582(31) 1_555 . 6_555 N O1 Zr O1 124.926(7) 1_555 . 8_555 N O1 Zr O2 69.676(5) 1_555 . 1_555 N O1 Zr O2 69.676(5) 1_555 . 13_555 N O1 Zr O2 140.2475(14) 1_555 . -4_555 N O1 Zr O2 140.2475(14) 1_555 . -16_555 N O1 Zr O1 124.926(7) 5_555 . 6_555 N O1 Zr O1 77.6582(31) 5_555 . 8_555 N O1 Zr O2 140.2475(14) 5_555 . 1_555 N O1 Zr O2 69.676(5) 5_555 . 13_555 N O1 Zr O2 69.676(5) 5_555 . -4_555 N O1 Zr O2 140.2475(14) 5_555 . -16_555 N O1 Zr O1 77.6582(31) 6_555 . 8_555 N O1 Zr O2 69.676(5) 6_555 . 1_555 N O1 Zr O2 140.2475(14) 6_555 . 13_555 N O1 Zr O2 140.2475(14) 6_555 . -4_555 N O1 Zr O2 69.676(5) 6_555 . -16_555 N O1 Zr O2 140.2475(14) 8_555 . 1_555 N O1 Zr O2 140.2475(14) 8_555 . 13_555 N O1 Zr O2 69.676(5) 8_555 . -4_555 N O1 Zr O2 69.676(5) 8_555 . -16_555 N O2 Zr O2 78.0071(30) 1_555 . 13_555 N O2 Zr O2 125.762(7) 1_555 . -4_555 N O2 Zr O2 78.0071(30) 1_555 . -16_555 N O2 Zr O2 78.0071(30) 13_555 . -4_555 N O2 Zr O2 125.762(7) 13_555 . -16_555 N O2 Zr O2 78.0071(30) -4_555 . -16_555 N Zr O1 Zr 100.756(4) 1_555 . 2_555 N Zr O1 Zr 100.756(4) 1_555 . 3_555 N Zr O1 Zr 100.756(9) 2_555 . 3_555 N Zr O2 C1 135.499(6) 1_555 . 1_555 N O2 C1 O2 124.7648 1_555 . 14_555 N O2 C1 C2 117.618(7) 1_555 . 1_555 N O2 C1 C2 117.618(7) 14_555 . 1_555 N C1 C2 C3 117.938(7) 1_555 . 1_555 N C1 C2 C3 117.938(7) 1_555 . 14_555 N C3 C2 C3 124.124 1_555 . 14_555 N C2 C3 C3 117.938(7) 1_555 . 219_555 N # Powder diffraction data for histogram 1 #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; powder in Bragg Brentano configuration ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; Two areas excluded due to the aluminum sample holder 37.40 39.00 44.00 45.00 ; # 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 ; Institut Lavoisier, Bruker D5000, Versailles, France ; _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 Zr 24.0 0.000 0.000 17.8765 1.27618 10.9480 11.9160 5.41732 0.11762 3.65721 87.6627 2.06929 International_Tables_Vol_C O 128.0 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 192.0 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 _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.55 _diffrn_radiation_wavelength 1.54060 _diffrn_radiation_type Copper _pd_proc_ls_prof_R_factor 0.0880 _pd_proc_ls_prof_wR_factor 0.1150 _pd_proc_ls_prof_wR_expected 0.0511 _refine_ls_R_Fsqd_factor 0.16648 _pd_proc_ls_background_function ; Fullprof Background function with 36 terms. Linear interpolation 1: 963.232 2: 716.751 3: 823.193 4: 1313.36 5: 283.464 6: 228.586 7: 190.434 8: 235.648 9: 172.557 10: 196.912 11: 121.464 12: 227.848 13: 196.567 14: 231.579 15: 265.885 16: 219.492 17: 212.505 18: 235.540 19: 184.300 20: 159.625 21: 166.558 22: 140.408 23: 198.175 24: 160.725 25: 162.535 26: 190.939 27: 153.900 28: 114.947 29: 109.620 30: 155.673 31: 119.606 32: 115.184 33: 113.131 34: 157.021 35: 121.358 36: 119.114 ; _exptl_absorpt_process_details ; Fullprof 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 _fullprof_exptl_extinct_corr_T_min 1.00000 _fullprof_exptl_extinct_corr_T_max 1.00000 _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) = 1851.780 #2(GV) = -438.609 #3(GW) = 83.173 #4(GP) = 30.084 #5(LX) = 9.425 #6(LY) = 0.000 #7(S/L) = 0.0005 #8(H/L) = 0.0005 #9(trns) = -50.61 #10(shft)= 4.4870 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.041 #17(L12) = 0.015 #18(L13) = -0.035 #19(L23) = 0.001 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.01000 _pd_proc_info_datetime 2009-10-19T15:10:20 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 3.0 _pd_meas_2theta_range_max 60.0 _pd_meas_2theta_range_inc 0.02 _pd_proc_2theta_range_min 3.01516 _pd_proc_2theta_range_max 60.01516 _pd_proc_2theta_range_inc 0.02 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 1057.0 0.000946 963.23199 963.25836 1000.0 0.001000 960.20398 960.22943 949.0 0.001054 957.17596 957.20044 1019.0 0.000981 954.14795 954.17151 985.0 0.001015 951.11993 951.14252 985.0 0.001015 948.09192 948.11359 979.0 0.001021 945.06390 945.08466 1005.0 0.000995 942.03583 942.05566 954.0 0.001048 939.00781 939.02667 934.0 0.001071 935.97980 935.99774 908.0 0.001101 932.95178 932.96875 922.0 0.001085 929.92377 929.93982 975.0 0.001026 926.89575 926.91083 948.0 0.001055 923.86768 923.88190 955.0 0.001047 920.83966 920.85297 910.0 0.001099 917.81165 917.82397 889.0 0.001125 914.78363 914.79504 939.0 0.001065 911.75562 911.76605 913.0 0.001095 908.72760 908.73712 950.0 0.001053 905.69952 905.70813 940.0 0.001064 902.67151 902.67920 870.0 0.001149 899.64349 899.65021 932.0 0.001073 896.61548 896.62128 864.0 0.001157 893.58746 893.59229 912.0 0.001096 890.55945 890.56335 856.0 0.001168 887.53143 887.53436 834.0 0.001199 884.50342 884.50543 849.0 0.001178 881.47540 881.47650 852.0 0.001174 878.44739 878.44751 843.0 0.001186 875.41937 875.41858 835.0 0.001198 872.39136 872.38959 876.0 0.001142 869.36334 869.36066 826.0 0.001211 866.33527 866.33167 850.0 0.001176 863.30725 863.30273 808.0 0.001238 860.27924 860.27374 875.0 0.001143 857.25122 857.24481 825.0 0.001212 854.22321 854.21582 822.0 0.001217 851.19519 851.18689 784.0 0.001276 848.16718 848.15790 784.0 0.001276 845.13910 845.12897 799.0 0.001252 842.11108 842.10004 772.0 0.001295 839.08307 839.07104 821.0 0.001218 836.05505 836.04211 787.0 0.001271 833.02704 833.01312 824.0 0.001214 829.99902 829.98413 802.0 0.001247 826.97095 826.95520 790.0 0.001266 823.94293 823.92627 802.0 0.001247 820.91492 820.89728 866.0 0.001155 817.88690 817.86835 844.0 0.001185 814.85889 814.83936 802.0 0.001247 811.83087 811.81042 776.0 0.001289 808.80286 808.78149 804.0 0.001244 805.77484 805.75250 798.0 0.001253 802.74683 802.72357 778.0 0.001285 799.71881 799.69458 785.0 0.001274 796.69080 796.66565 770.0 0.001299 793.66278 793.63666 808.0 0.001238 790.63477 790.60773 812.0 0.001232 787.60675 787.57880 808.0 0.001238 784.57874 784.54980 791.0 0.001264 781.55066 781.52087 802.0 0.001247 778.52264 778.49188 743.0 0.001346 775.49463 775.46295 802.0 0.001247 772.46655 772.43390 793.0 0.001261 769.43854 769.40497 755.0 0.001325 766.41052 766.37604 710.0 0.001408 763.38251 763.34705 806.0 0.001241 760.35449 760.31812 736.0 0.001359 757.32648 757.28912 768.0 0.001302 754.29846 754.26019 737.0 0.001357 751.27045 751.23120 784.0 0.001276 748.24237 748.20227 781.0 0.001280 745.21436 745.17334 779.0 0.001284 742.18634 742.14435 722.0 0.001385 739.15833 739.11542 758.0 0.001319 736.13031 736.08643 730.0 0.001370 733.10229 733.05750 726.0 0.001377 730.07428 730.02856 777.0 0.001287 727.04626 726.99957 717.0 0.001395 724.01825 723.97064 774.0 0.001292 720.99023 720.94165 696.0 0.001437 717.96222 717.91272 738.0 0.001355 717.53552 717.48730 801.0 0.001248 718.84320 718.79773 756.0 0.001323 720.15082 720.10809 727.0 0.001376 721.45850 721.41852 750.0 0.001333 722.76611 722.72888 731.0 0.001368 724.07373 724.03925 789.0 0.001267 725.38141 725.34967 774.0 0.001292 726.68909 726.66010 733.0 0.001364 727.99670 727.97046 770.0 0.001299 729.30432 729.28082 770.0 0.001299 730.61200 730.59125 765.0 0.001307 731.91962 731.90161 700.0 0.001429 733.22729 733.21204 723.0 0.001383 734.53491 734.52240 740.0 0.001351 735.84253 735.83276 781.0 0.001280 737.15021 737.14319 781.0 0.001280 738.45782 738.45355 754.0 0.001326 739.76544 739.76398 735.0 0.001361 741.07312 741.07434 746.0 0.001340 742.38074 742.38470 775.0 0.001290 743.68842 743.69513 702.0 0.001425 744.99603 745.00549 783.0 0.001277 746.30365 746.31592 727.0 0.001376 747.61133 747.62628 746.0 0.001340 748.91895 748.93665 777.0 0.001287 750.22656 750.24707 739.0 0.001353 751.53424 751.55743 726.0 0.001377 752.84186 752.86786 759.0 0.001318 754.14954 754.17822 758.0 0.001319 755.45715 755.48859 728.0 0.001374 756.76477 756.79901 742.0 0.001348 758.07245 758.10944 771.0 0.001297 759.38013 759.41980 750.0 0.001333 760.68774 760.73016 753.0 0.001328 761.99536 762.04059 726.0 0.001377 763.30304 763.35095 772.0 0.001295 764.61066 764.66138 764.0 0.001309 765.91827 765.97174 746.0 0.001340 767.22595 767.28210 741.0 0.001350 768.53357 768.59253 730.0 0.001370 769.84125 769.90289 771.0 0.001297 771.14886 771.21326 754.0 0.001326 772.45648 772.52368 731.0 0.001368 773.76416 773.83405 757.0 0.001321 775.07178 775.14447 737.0 0.001357 776.37939 776.45483 793.0 0.001261 777.68707 777.76520 777.0 0.001287 778.99469 779.07562 693.0 0.001443 780.30237 780.38599 794.0 0.001259 781.60999 781.69641 787.0 0.001271 782.91760 783.00677 784.0 0.001276 784.22528 784.31714 766.0 0.001305 785.53290 785.62756 741.0 0.001350 786.84052 786.93793 731.0 0.001368 788.14819 788.24835 713.0 0.001403 789.45581 789.55872 816.0 0.001225 790.76349 790.86914 789.0 0.001267 792.07117 792.17950 783.0 0.001277 793.37878 793.48993 782.0 0.001279 794.68640 794.80029 761.0 0.001314 795.99408 796.11066 829.0 0.001206 797.30170 797.42108 750.0 0.001333 798.60931 798.73145 775.0 0.001290 799.91699 800.04187 793.0 0.001261 801.22461 801.35223 817.0 0.001224 802.53229 802.66260 775.0 0.001290 803.83990 803.97302 769.0 0.001300 805.14752 805.28339 770.0 0.001299 806.45520 806.59381 753.0 0.001328 807.76282 807.90417 756.0 0.001323 809.07043 809.21454 821.0 0.001218 810.37811 810.52496 791.0 0.001264 811.68573 811.83533 788.0 0.001269 812.99341 813.14569 808.0 0.001238 814.30103 814.45612 844.0 0.001185 815.60864 815.76648 793.0 0.001261 816.91632 817.07690 767.0 0.001304 818.22394 818.38727 826.0 0.001211 819.53156 819.69763 826.0 0.001211 820.83923 821.00806 791.0 0.001264 822.14685 822.31842 878.0 0.001139 824.39740 824.56384 810.0 0.001235 830.41907 830.54895 860.0 0.001163 836.44080 836.53406 827.0 0.001209 842.46252 842.51917 821.0 0.001218 848.48419 848.50427 844.0 0.001185 854.50592 854.48938 898.0 0.001114 860.52759 860.47449 857.0 0.001167 866.54932 943.31940 843.0 0.001186 872.57098 952.73169 883.0 0.001133 878.59271 962.37640 945.0 0.001058 884.61438 972.27472 852.0 0.001174 890.63611 982.45044 892.0 0.001121 896.65784 992.93005 890.0 0.001124 902.67950 1003.74341 954.0 0.001048 908.70123 1014.92395 944.0 0.001059 914.72290 1026.50952 1019.0 0.000981 920.74463 1038.54260 1016.0 0.000984 926.76630 1051.07166 994.0 0.001006 932.78802 1064.15173 1042.0 0.000960 938.80975 1077.84546 1056.0 0.000947 944.83142 1092.22534 1049.0 0.000953 950.85315 1107.37463 1106.0 0.000904 956.87482 1123.39148 1220.0 0.000820 962.89655 1140.39197 1208.0 0.000828 968.91821 1158.51758 1268.0 0.000789 974.94006 1177.94604 1335.0 0.000749 980.96179 1198.90784 1377.0 0.000726 986.98346 1221.71692 1398.0 0.000715 993.00519 1246.81519 1599.0 0.000625 999.02686 1274.84570 1684.0 0.000594 1005.04858 1306.76025 1676.0 0.000597 1011.07031 1343.97522 1778.0 0.000562 1017.09198 1388.58435 1973.0 0.000507 1023.11371 1443.62964 2113.0 0.000473 1029.13538 1513.42407 2331.0 0.000429 1035.15710 1603.89282 2460.0 0.000407 1041.17883 1722.87842 2659.0 0.000376 1047.20044 1880.32214 2917.0 0.0003428 1053.22217 2088.21045 3131.0 0.0003194 1059.24390 2360.16284 3406.0 0.0002936 1065.26563 2710.55200 3744.0 0.0002671 1071.28735 3153.10156 4086.0 0.0002447 1077.30896 3698.98608 4629.0 0.0002160 1083.33069 4354.56348 5027.0 0.0001989 1089.35242 5118.96680 5485.0 0.0001823 1095.37415 5981.81494 6278.0 0.0001593 1101.39575 6921.25635 7085.0 0.0001411 1107.41748 7902.43262 7911.0 0.0001264 1113.43921 8876.42090 8667.0 0.0001154 1119.46094 9780.11523 9648.0 0.0001036 1125.48279 10538.69727 10625.0 0.0000941 1131.50452 11073.84570 11376.0 0.0000879 1137.52612 11319.80566 11584.0 0.0000863 1143.54785 11243.35352 11534.0 0.0000867 1149.56958 10856.16016 10789.0 0.0000927 1155.59131 10210.27148 9671.0 0.0001034 1161.61292 9380.26465 8238.0 0.0001214 1167.63464 8444.19043 7075.0 0.0001413 1173.65637 7471.51758 5941.0 0.0001683 1179.67810 6518.25049 5160.0 0.0001938 1185.69983 5626.08887 4564.0 0.0002191 1191.72144 4823.13477 4016.0 0.0002490 1197.74316 4125.20654 3571.0 0.0002800 1203.76489 3537.59448 3259.0 0.0003068 1209.78662 3075.67139 2797.0 0.000358 1215.80835 2694.22925 2512.0 0.000398 1221.82996 2398.23608 2312.0 0.000433 1227.85168 2173.43726 2143.0 0.000467 1233.87341 2005.70508 1909.0 0.000524 1239.89514 1882.17578 1854.0 0.000539 1245.91675 1791.88037 1654.0 0.000605 1251.93848 1725.95996 1583.0 0.000632 1257.96021 1677.58594 1543.0 0.000648 1263.98193 1641.70239 1426.0 0.000701 1270.00366 1614.69434 1345.0 0.000743 1276.02539 1594.05139 1353.0 0.000739 1282.04712 1578.06824 1275.0 0.000784 1288.06885 1565.60388 1266.0 0.000790 1294.09058 1555.89954 1282.0 0.000780 1300.11230 1548.44800 1211.0 0.000826 1306.13391 1542.90710 1301.0 0.000769 1312.15564 1539.04309 1297.0 0.000771 1303.23816 1521.81348 1263.0 0.000792 1290.58582 1502.27625 1290.0 0.000775 1277.93359 1484.09595 1347.0 0.000742 1265.28137 1467.26624 1333.0 0.000750 1252.62903 1451.84216 1490.0 0.000671 1239.97681 1437.96069 1423.0 0.000703 1227.32422 1425.87354 1399.0 0.000715 1214.67224 1415.99841 1460.0 0.000685 1202.01965 1408.97815 1472.0 0.000679 1189.36768 1405.76392 1500.0 0.000667 1176.71509 1407.69531 1487.0 0.000672 1164.06311 1416.58533 1555.0 0.000643 1151.41052 1434.77002 1614.0 0.000620 1138.75854 1465.11316 1695.0 0.000590 1126.10596 1510.91711 1774.0 0.000564 1113.45410 1575.72852 1875.0 0.000533 1100.80151 1587.79712 1986.0 0.000504 1088.14954 1703.55371 2051.0 0.000488 1075.49695 1846.28516 2334.0 0.000428 1062.84497 2016.08215 2403.0 0.000416 1050.19238 2210.72217 2758.0 0.000363 1037.54041 2425.16577 2974.0 0.0003362 1024.88782 2651.14331 3082.0 0.0003245 1012.23584 2876.87061 3554.0 0.0002814 999.58331 3086.96411 3862.0 0.0002589 986.93134 3262.97241 4220.0 0.0002370 974.27875 3385.27490 4298.0 0.0002327 961.62677 3437.00928 4643.0 0.0002154 948.97418 3409.15039 4506.0 0.0002219 936.32220 3303.89917 4260.0 0.0002347 923.66968 3133.80859 3812.0 0.0002623 911.01709 2917.36523 3333.0 0.0003000 898.36511 2674.09595 2869.0 0.0003486 885.71252 2421.42065 2533.0 0.000395 873.06055 2173.37842 2215.0 0.000451 860.40796 1940.39783 1952.0 0.000512 847.75604 1729.48682 1638.0 0.000611 835.10345 1544.56543 1616.0 0.000619 822.45148 1386.91663 1366.0 0.000732 809.79889 1255.72754 1240.0 0.000806 797.14691 1148.69690 1183.0 0.000845 784.49432 1062.62915 1055.0 0.000948 771.84241 993.96686 992.0 0.001008 759.18982 939.19971 924.0 0.001082 746.53784 895.14941 861.0 0.001161 733.88525 859.11682 800.0 0.001250 721.23328 828.93530 727.0 0.001376 708.58069 802.94110 653.0 0.001531 695.92877 779.91058 709.0 0.001410 683.27618 758.97046 621.0 0.001610 670.62421 739.51837 610.0 0.001639 657.97162 721.14343 577.0 0.001733 645.31964 703.57208 559.0 0.001789 632.66705 686.61865 559.0 0.001789 620.01514 670.15869 568.0 0.001761 607.36255 654.10309 565.0 0.001770 594.70996 638.38867 574.0 0.001742 582.05798 622.96796 511.0 0.001957 569.40540 607.80164 497.0 0.002012 556.75342 592.85999 470.0 0.002128 544.10089 578.11609 496.0 0.002016 531.44891 563.54926 490.0 0.002041 518.79633 549.13940 474.0 0.002110 506.14435 534.87128 454.0 0.002203 493.49179 520.72937 453.0 0.002208 480.83981 506.70242 463.0 0.002160 468.18723 492.77814 451.0 0.002217 455.53525 478.94803 422.0 0.002370 442.88269 465.20215 441.0 0.002268 430.23071 451.53415 385.0 0.002597 417.57816 437.93591 446.0 0.002242 404.92618 424.40256 424.0 0.002358 392.27359 410.92743 410.0 0.002439 379.62161 379.33755 375.0 0.002667 366.96906 366.71915 392.0 0.002551 354.31708 354.10132 377.0 0.002653 341.66449 341.48291 344.0 0.002907 329.01254 328.86511 341.0 0.002933 316.35995 316.24670 372.0 0.002688 303.70798 303.62888 333.0 0.003003 291.05542 291.01047 360.0 0.002778 283.19431 283.17023 375.0 0.002667 282.52014 282.49695 348.0 0.002874 281.84595 281.82364 311.0 0.003215 281.17178 281.15039 341.0 0.002933 280.49759 280.47708 358.0 0.002793 279.82346 279.80380 315.0 0.003175 279.14926 279.13049 315.0 0.003175 278.47510 278.45724 296.0 0.003378 277.80090 277.78394 306.0 0.003268 277.12674 277.11066 314.0 0.003185 276.45255 276.43738 324.0 0.003086 275.77838 275.76410 286.0 0.003497 275.10419 275.09079 284.0 0.00352 274.43002 274.41754 282.0 0.00355 273.75583 273.74423 316.0 0.003165 273.08167 273.07095 288.0 0.003472 272.40750 272.39764 276.0 0.00362 271.73334 271.72440 293.0 0.003413 271.05914 271.05109 276.0 0.00362 270.38498 270.37781 260.0 0.00385 269.71078 269.70453 272.0 0.00368 269.03662 269.03125 286.0 0.003497 268.36243 268.35794 272.0 0.00368 267.68826 267.68469 249.0 0.00402 267.01407 267.01138 286.0 0.003497 266.33987 266.33807 286.0 0.003497 265.66574 265.66479 294.0 0.003401 264.99155 264.99152 249.0 0.00402 264.31738 264.31824 268.0 0.00373 263.64319 263.64493 234.0 0.00427 262.96902 262.97168 246.0 0.00407 262.29483 262.29837 280.0 0.00357 261.62067 261.62509 252.0 0.00397 260.94647 260.95178 222.0 0.00450 260.27231 260.27853 251.0 0.00398 259.59811 259.60522 245.0 0.00408 258.92395 258.93195 216.0 0.00463 258.24979 258.25867 240.0 0.00417 257.57562 257.58539 243.0 0.00412 256.90143 256.91208 239.0 0.00418 256.22726 256.23883 229.0 0.00437 255.55307 255.56552 233.0 0.00429 254.87891 254.89224 233.0 0.00429 254.20471 254.21895 241.0 0.00415 253.53056 253.54568 218.0 0.00459 252.85637 252.87238 217.0 0.00461 252.18221 252.19911 254.0 0.00394 251.50801 251.52580 267.0 0.00375 250.83385 250.85254 209.0 0.00478 250.15965 250.17924 214.0 0.00467 249.48547 249.50594 220.0 0.00455 248.81131 248.83267 219.0 0.00457 248.13712 248.15936 229.0 0.00437 247.46295 247.48610 237.0 0.00422 246.78876 246.81279 200.0 0.00500 246.11461 246.13953 214.0 0.00467 245.44041 245.46623 245.0 0.00408 244.76625 244.79295 238.0 0.00420 244.09206 244.11966 204.0 0.00490 243.41789 243.44638 239.0 0.00418 242.74370 242.77309 194.0 0.00515 242.06955 242.09982 226.0 0.00442 241.39536 241.42651 218.0 0.00459 240.72119 240.75325 197.0 0.00508 240.04700 240.07994 188.0 0.00532 239.37283 239.40668 201.0 0.00498 238.69865 238.73338 222.0 0.00450 238.02449 238.06010 202.0 0.00495 237.35030 237.38681 224.0 0.00446 236.67613 236.71353 234.0 0.00427 236.00194 236.04024 220.0 0.00455 235.32779 235.36697 219.0 0.00457 234.65359 234.69366 228.0 0.00439 233.97943 234.02040 240.0 0.00417 233.30524 233.34709 221.0 0.00452 232.63104 232.67380 214.0 0.00467 231.95689 232.00053 207.0 0.00483 231.28270 231.34818 204.0 0.00490 230.60854 230.67583 227.0 0.00441 229.93434 230.00351 207.0 0.00483 229.26018 229.33128 212.0 0.00472 228.58600 228.65912 189.0 0.00529 228.11731 228.18538 191.0 0.00524 227.64861 227.71173 228.0 0.00439 227.17992 227.23819 212.0 0.00472 226.71120 226.76472 185.0 0.00541 226.24252 226.29141 201.0 0.00498 225.77380 225.81821 202.0 0.00495 225.30513 225.34515 210.0 0.00476 224.83641 224.87225 197.0 0.00508 224.36772 224.39955 211.0 0.00474 223.89902 223.92702 212.0 0.00472 223.43033 223.45473 188.0 0.00532 222.96162 222.98267 233.0 0.00429 222.49294 222.51093 197.0 0.00508 222.02423 222.03949 211.0 0.00474 221.55554 221.56844 198.0 0.00505 221.08684 221.09781 210.0 0.00476 220.61815 220.62773 194.0 0.00515 220.14944 220.15831 205.0 0.00488 219.68074 219.68971 219.0 0.00457 219.21205 219.22226 213.0 0.00469 218.74335 218.75626 196.0 0.00510 218.27466 218.29236 244.0 0.00410 217.80594 217.83134 217.0 0.00461 217.33727 217.37447 241.0 0.00415 216.86855 216.92323 241.0 0.00415 216.39987 216.47986 216.0 0.00463 215.93115 216.04697 260.0 0.00385 215.46246 215.62782 262.0 0.00382 214.99376 215.22598 265.0 0.00377 214.52507 214.84532 276.0 0.00362 214.05637 214.48933 283.0 0.00353 213.58768 214.16089 294.0 0.003401 213.11897 213.86148 299.0 0.003344 212.65028 213.59064 342.0 0.002924 212.18158 213.34526 350.0 0.002857 211.71289 213.11919 384.0 0.002604 211.24419 212.90263 432.0 0.002315 210.77550 212.68196 428.0 0.002336 210.30679 212.43941 479.0 0.002088 209.83810 212.15417 500.0 0.002000 209.36940 211.80496 525.0 0.001905 208.90071 211.37505 533.0 0.001876 208.43201 210.85783 513.0 0.001949 207.96329 210.25952 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140.02194 174.79514 156.0 0.00641 139.58382 176.91785 163.0 0.00613 139.14568 179.23380 184.0 0.00543 138.70755 181.72189 180.0 0.00556 138.26942 184.35382 183.0 0.00546 137.83138 187.09422 177.0 0.00565 137.39325 190.57805 197.0 0.00508 136.95511 193.42398 187.0 0.00535 136.51698 196.23227 185.0 0.00541 136.07886 198.94218 157.0 0.00637 135.64072 201.48904 190.0 0.00526 135.20259 203.80537 193.0 0.00518 134.76447 205.60675 166.0 0.00602 134.32642 207.26640 216.0 0.00463 133.88829 208.50119 217.0 0.00461 133.45015 209.25978 184.0 0.00543 133.01202 209.50336 242.0 0.00413 132.57390 209.20866 228.0 0.00439 132.13576 208.36972 221.0 0.00452 131.69763 206.99832 215.0 0.00465 131.25951 205.12279 189.0 0.00529 130.82146 202.03596 201.0 0.00498 130.38333 199.32916 195.0 0.00513 129.94519 196.27394 211.0 0.00474 129.50706 192.93579 203.0 0.00493 129.06894 189.38272 210.0 0.00476 128.63080 185.68297 206.0 0.00485 128.19267 181.90364 159.0 0.00629 127.75455 178.10994 196.0 0.00510 127.31641 174.36386 161.0 0.00621 126.87836 170.73112 179.0 0.00559 126.44024 167.25177 174.0 0.00575 126.00211 163.98225 152.0 0.00658 125.56397 160.96722 178.0 0.00562 125.12585 158.24580 178.0 0.00562 124.68771 155.85208 142.0 0.00704 124.24959 153.81470 144.0 0.00694 123.81145 152.15709 159.0 0.00629 123.37341 150.89755 144.0 0.00694 122.93528 150.04910 155.0 0.00645 122.49715 149.61981 149.0 0.00671 122.05901 149.61273 165.0 0.00606 121.62089 150.02568 164.0 0.00610 121.34698 151.01651 134.0 0.00746 121.31940 152.65515 162.0 0.00617 121.29184 154.67537 167.0 0.00599 121.26427 157.05315 171.0 0.00585 121.23671 159.75867 175.0 0.00571 121.20914 162.75612 169.0 0.00592 121.18157 166.00392 157.0 0.00637 121.15400 169.45470 206.0 0.00485 121.12643 173.05569 136.0 0.00735 121.09887 176.74911 179.0 0.00559 121.07130 180.47273 160.0 0.00625 121.04373 184.16066 181.0 0.00552 121.01617 187.74437 199.0 0.00503 120.98860 191.15379 194.0 0.00515 120.96103 194.31920 165.0 0.00606 120.93346 197.10027 175.0 0.00571 120.90589 199.58238 202.0 0.00495 120.87833 201.63617 192.0 0.00521 120.85075 203.21870 199.0 0.00503 120.82319 204.30159 216.0 0.00463 120.79562 204.87363 210.0 0.00476 120.76806 204.94189 218.0 0.00459 120.74049 204.53166 195.0 0.00513 120.71292 203.78973 215.0 0.00465 120.68536 202.56332 188.0 0.00532 120.65778 201.01904 187.0 0.00535 120.63022 199.22676 205.0 0.00488 120.60265 197.25819 188.0 0.00532 120.57509 195.18375 189.0 0.00529 120.54752 193.07008 181.0 0.00552 120.51995 190.97792 172.0 0.00581 120.49238 188.96042 169.0 0.00592 120.46481 187.06207 172.0 0.00581 120.43724 185.31775 184.0 0.00543 120.40968 183.75214 183.0 0.00546 120.38211 182.37936 156.0 0.00641 120.35454 181.20309 200.0 0.00500 120.32697 180.21667 149.0 0.00671 120.29941 179.40370 160.0 0.00625 120.27184 178.73888 172.0 0.00581 120.24427 178.18918 171.0 0.00585 120.21671 177.71506 189.0 0.00529 120.18913 177.27269 165.0 0.00606 120.16157 176.31891 179.0 0.00559 120.13400 175.81497 171.0 0.00585 120.10644 175.20667 190.0 0.00526 120.07887 174.45628 176.0 0.00568 120.05130 173.53401 175.0 0.00571 120.02373 172.41956 192.0 0.00521 119.99616 171.10300 181.0 0.00552 119.96860 169.66083 176.0 0.00568 119.94102 167.95227 173.0 0.00578 119.91346 166.06857 171.0 0.00585 119.88589 164.03267 174.0 0.00575 119.85833 161.87160 191.0 0.00524 119.83076 159.61479 157.0 0.00637 119.80319 157.29289 157.0 0.00637 119.77562 154.93675 162.0 0.00617 119.74805 152.57639 166.0 0.00602 119.72048 150.24051 135.0 0.00741 119.69292 147.95595 135.0 0.00741 119.66535 145.74727 150.0 0.00667 119.63779 143.76508 153.0 0.00654 119.61021 141.77521 143.0 0.00699 119.58265 139.91815 149.0 0.00671 119.55508 138.20670 143.0 0.00699 119.52751 136.65048 150.0 0.00667 119.49995 135.25606 141.0 0.00709 119.47237 134.02713 134.0 0.00746 119.44481 132.96468 138.0 0.00725 119.41724 132.06726 114.0 0.00877 119.38968 131.33113 147.0 0.00680 119.36211 130.75072 124.0 0.00806 119.33454 130.31873 120.0 0.00833 119.30697 130.02650 118.0 0.00847 119.27940 129.86418 142.0 0.00704 119.25184 129.14229 118.0 0.00847 119.22427 129.22929 139.0 0.00719 119.19670 129.41101 124.0 0.00806 119.16914 129.67520 122.0 0.00820 119.14157 130.00940 138.0 0.00725 119.11400 130.40112 150.0 . . . _pd_meas_number_of_points 2851 _pd_proc_number_of_points 2851 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 1 1 o 1515384.0 1508368.1 0.00 12.09836 100.00 2 0 0 o 816950.4 650497.7 0.00 10.47749 30.21 2 2 0 o 54134.73 295.948 180.00 7.40870 2.01 3 1 1 o 11885.556 2928.887 0.00 6.31816 0.63 2 2 2 o 186256.47 253111.58 0.00 6.04918 3.04 4 0 0 o 471332.3 410745.0 0.00 5.23874 4.27 3 3 1 o 87156.55 114935.05 180.00 4.80740 2.65 4 2 0 o 127501.49 144435.66 180.00 4.68567 3.71 4 2 2 o 30674.205 34467.574 180.00 4.27742 0.72 3 3 3 o 26532.332 18678.955 180.00 4.03279 0.19 5 1 1 o 81969.19 57288.50 0.00 4.03279 1.72 4 4 0 o 148167.58 107735.80 180.00 3.70435 1.31 5 3 1 o 91028.76 80544.51 180.00 3.54204 2.92 4 4 2 o 219675.56 210263.14 180.00 3.49250 3.39 6 0 0 o 1052358.9 1005622.8 0.00 3.49250 4.09 6 2 0 o -98.810 1384.416 0.00 3.31327 0.00 5 3 3 o 154575.31 108763.48 180.00 3.19560 1.97 6 2 2 o 6086.938 11208.706 0.00 3.15908 0.08 4 4 4 o 320166.09 286225.47 180.00 3.02459 1.21 5 5 1 o 43075.65 40816.56 180.00 2.93428 0.46 7 1 1 o 305807.06 286728.09 0.00 2.93428 3.25 6 4 0 o 32.366 48.332 180.00 2.90593 0.00 6 4 2 o 57495.08 61671.37 180.00 2.80023 1.10 5 5 3 o 360811.7 298552.78 180.00 2.72810 3.28 7 3 1 o 768.690 628.511 0.00 2.72810 0.01 8 0 0 o 515157.0 657836.1 0.00 2.61937 1.07 7 3 3 o 15808.546 9699.447 180.00 2.56006 0.12 8 2 0 o 25651.508 18646.232 0.00 2.54116 0.20 6 4 4 o 361574.3 261231.52 180.00 2.54116 2.82 6 6 0 o 47598.85 111240.65 0.00 2.46957 0.17 8 2 2 o 43697.89 107046.13 0.00 2.46957 0.31 5 5 5 o 1424737.1 807534.7 180.00 2.41967 3.33 7 5 1 o 119322.30 64486.26 0.00 2.41967 1.67 6 6 2 o 3780.402 1023.827 180.00 2.40370 0.03 8 4 0 o 33475.336 9614.379 0.00 2.34284 0.22 7 5 3 o 18056.535 29169.723 180.00 2.30011 0.22 9 1 1 o 80565.02 162618.14 0.00 2.30011 0.49 8 4 2 o -8.814 369.689 0.00 2.28637 0.00 6 6 4 o 351364.9 264121.59 180.00 2.23381 2.07 9 3 1 o 274.728 34.974 0.00 2.19668 0.00 8 4 4 o 40380.44 46746.25 180.00 2.13871 0.21 7 7 1 o 499776.3 516378.1 0.00 2.10605 2.56 7 5 5 o 178253.36 184652.30 180.00 2.10605 0.92 9 3 3 o 1469.046 1522.889 180.00 2.10605 0.01 8 6 0 o 424193.6 494329.3 0.00 2.09550 2.15 10 0 0 o 784525.6 920136.4 0.00 2.09550 1.00 10 2 0 o 7108.075 5458.875 0.00 2.05480 0.03 8 6 2 o 316297.78 242138.72 0.00 2.05480 3.07 9 5 1 o 90071.88 87387.05 0.00 2.02579 0.85 7 7 3 o 46423.02 44932.27 0.00 2.02579 0.22 6 6 6 o 265114.97 343334.91 180.00 2.01639 0.42 10 2 2 o 2609.240 3358.297 180.00 2.01639 0.01 10 4 0 o 20725.840 8402.699 0.00 1.94562 0.09 9 5 3 o -63.932 136.989 0.00 1.95406 0.00 8 6 4 o 5988.482 2280.079 0.00 1.94562 0.05 10 4 2 o 44896.61 49285.57 180.00 1.91292 0.37 7 7 5 o 142.027 144.518 0.00 1.88945 0.00 11 1 1 o 197087.38 200204.25 0.00 1.88945 0.79 8 8 0 o 419189.2 318343.00 0.00 1.85218 0.79 9 7 1 o 270444.31 261630.94 0.00 1.83084 1.99 8 8 2 o 240438.47 231233.72 0.00 1.82390 0.88 9 5 5 o 6705.830 6496.778 180.00 1.83084 0.02 11 3 1 o 57489.40 55623.43 180.00 1.83084 0.43 10 4 4 o 77587.49 74524.45 180.00 1.82390 0.28 10 6 0 o 123711.75 138541.53 0.00 1.79687 0.44 8 6 6 o 39212.26 43902.62 0.00 1.79687 0.14 10 6 2 o 208.013 167.887 180.00 1.77102 0.00 11 3 3 o 332404.13 297608.28 180.00 1.77738 1.15 9 7 3 o 29348.949 26305.023 0.00 1.77738 0.20 8 8 4 o 7156.102 8418.754 0.00 1.74625 0.02 12 0 0 o 571798.3 677392.6 0.00 1.74625 0.48 11 5 1 o 5993.631 5080.958 180.00 1.72834 0.04 12 2 0 o 1075.334 639.793 0.00 1.72249 0.00 7 7 7 o 209811.53 178718.75 0.00 1.72834 0.22 12 2 2 o 16591.168 13224.972 180.00 1.69967 0.05 10 6 4 o 49890.44 39602.29 180.00 1.69967 0.31 11 5 3 o 249552.88 258461.28 180.00 1.68314 1.51 9 7 5 o 18525.898 19171.322 0.00 1.68314 0.11 12 4 0 o 84692.55 68086.15 180.00 1.65664 0.25 9 9 1 o 165643.27 165058.11 0.00 1.64132 0.47 10 8 0 o 180803.02 187309.97 0.00 1.63631 0.51 8 8 6 o 219345.17 228550.11 0.00 1.63631 0.62 12 4 2 o 256651.39 268640.88 180.00 1.63631 1.45 10 8 2 o 41101.95 30375.832 0.00 1.61671 0.22 9 9 3 o 30385.174 29012.855 0.00 1.60247 0.08 11 7 1 o 49508.42 47162.93 0.00 1.60247 0.27 11 5 5 o 283494.28 272000.50 180.00 1.60247 0.77 13 1 1 o 78024.66 74699.88 0.00 1.60247 0.21 10 6 6 o 25851.854 23939.086 180.00 1.59780 0.07 12 4 4 o 510877.7 535169.9 180.00 1.57954 1.33 9 7 7 o 142151.16 134055.78 0.00 1.56625 0.36 11 7 3 o 62075.38 58524.57 180.00 1.56625 0.32 13 3 1 o 44547.26 42008.38 180.00 1.56625 0.23 10 8 4 o 117.502 105.742 0.00 1.56189 0.00 12 6 0 o 6034.088 5407.979 0.00 1.56189 0.02 _reflns_number_total 95 _reflns_limit_h_min 1 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 9 _reflns_limit_l_min 0 _reflns_limit_l_max 7 _reflns_d_resolution_high 1.562 _reflns_d_resolution_low 12.098 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#