#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:07:57 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1195 $ #$URL: svn://localhost/testcod/cif/4/10/00/4100005.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4100005 loop_ _publ_author_name 'Tian, Di' 'Winter, Stephen M.' 'Mailman, Aaron' 'Wong, Joanne W. L.' 'Yong, Wenjun' 'Yamaguchi, Hiroshi' 'Jia, Yating' 'Tse, John S.' 'Desgreniers, Serge' 'Secco, Richard A.' 'Julian, Stephen R.' 'Jin, Changqing' 'Mito, Masaki' 'Ohishi, Yasuo' 'Oakley, Richard T.' _publ_section_title ; The Metallic State in Neutral Radical Conductors: Dimensionality, Pressure and Multiple Orbital Effects ; _journal_issue 44 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 14136 _journal_page_last 14148 _journal_paper_doi 10.1021/jacs.5b08254 _journal_volume 137 _journal_year 2015 _chemical_formula_moiety 'C6 F N2 O S4' _chemical_formula_sum 'C6 F N2 O S4' _chemical_formula_weight 263.32 _chemical_name_common FBBO _space_group_IT_number 36 _space_group_name_Hall 'C 2c -2' _space_group_name_H-M_alt 'C m c 21' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c 21' _audit_creation_date 2015-03-11T14:22 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2015-03-11T14:22 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.6811(15) _cell_length_b 7.5876(21) _cell_length_c 15.249(9) _cell_measurement_temperature 293(2) _cell_volume 657.3(5) _computing_structure_refinement GSAS _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'SPring-8 BL10XU' _diffrn_radiation_polarisn_ratio 0.95 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.41244 _diffrn_source synchrotron _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 'SPring-8 PXRD for 2 (R = F) at 6.1 GPa' _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.01 _pd_meas_2theta_range_max 28.23 _pd_meas_2theta_range_min 1.0 _pd_meas_number_of_points 2724 _pd_phase_name 'from C:/GSAS/MyWork/013/FBBO_RT_13b_flat_shift.cif' _pd_proc_2theta_range_inc 0.01 _pd_proc_2theta_range_max 28.21339 _pd_proc_2theta_range_min 0.98339 _pd_proc_info_datetime 2015-03-11T14:22:28 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 8 terms. Shifted Chebyshev function of 1st kind 1: 16866.2 2: 8089.12 3: -934.717 4: -89.9349 5: 43.6652 6: 107.231 7: -43.9002 8: -116.349 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 7364.820 #2(GV) = ******** #3(GW) = 43.188 #4(LX) = 0.087 #5(LY) = 24.571 #6(trns) = 11.163 #7(asym) = -0.0592 #8(shft) = -1.5871 #9(GP) = 0.125 #10(stec)= 473.89 #11(ptec)= 21.18 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.010 #16(L12) = 0.014 #17(L13) = 0.006 #18(L23) = -0.095 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0049 _pd_proc_ls_prof_wR_expected 0.0075 _pd_proc_ls_prof_wR_factor 0.0075 _pd_proc_number_of_points 2724 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.02 _refine_ls_matrix_type full _refine_ls_number_parameters 36 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.21390 _refine_ls_shift/su_max 0.08 _refine_ls_shift/su_mean 0.04 _reflns_d_resolution_high 1.321 _reflns_d_resolution_low 4.548 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 6 _reflns_limit_k_min 0 _reflns_limit_l_max 13 _reflns_limit_l_min 0 _reflns_number_total 95 _cod_data_source_file ja5b08254_si_006.cif _cod_data_source_block 2(R=F)_at_6.1GPa _cod_original_cell_volume 657.3(6) _cod_database_code 4100005 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,+z 3 +x,-y,+z+1/2 4 -x,-y,+z+1/2 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+y+1/2,+z 103 +x+1/2,-y+1/2,+z+1/2 104 -x+1/2,-y+1/2,+z+1/2 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 S S1 0.0 1.14617 0.90357 1.0 Uiso 0.00032 4 S S4 0.0 0.48426 0.54134 1.0 Uiso 0.00032 4 F F1 0.0 0.5127 0.85561 1.0 Uiso 0.00032 4 O O1 0.0 1.04908 0.61657 1.0 Uiso 0.00032 4 N N1 0.0 1.12345 0.79707 1.0 Uiso 0.00032 4 N N2 0.0 0.69527 0.561 1.0 Uiso 0.00032 4 C C6 0.0 0.96152 0.76688 1.0 Uiso 0.00032 4 C C3 0.0 0.60488 0.70954 1.0 Uiso 0.00032 4 C C4 0.0 0.64719 0.79775 1.0 Uiso 0.00032 4 C C2 0.0 0.73915 0.64535 1.0 Uiso 0.00032 4 C C5 0.0 0.81834 0.82805 1.0 Uiso 0.00032 4 S S2 0.0 0.87749 0.93845 1.0 Uiso 0.00032 4 S S3 0.0 0.38882 0.67108 1.0 Uiso 0.00032 4 C C1 0.0 0.93061 0.6701 1.0 Uiso 0.00032 4 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 S 16.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630 56.1720 0.86690 International_Tables_Vol_C F 4.0 0.000 0.000 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430 26.1476 0.27760 International_Tables_Vol_C O 4.0 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 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 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 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 N1 S1 S2 98.563(13) 1_555 . 1_555 N N2 S4 S3 99.499(19) 1_555 . 1_555 N S1 N1 C6 116.600(8) 1_555 . 1_555 N S4 N2 C2 115.1181(23) 1_555 . 1_555 N N1 C6 C5 118.810(30) 1_555 . 1_555 N N1 C6 C1 119.570(6) 1_555 . 1_555 N C5 C6 C1 121.620(24) 1_555 . 1_555 N C4 C3 C2 120.431(27) 1_555 . 1_555 N C4 C3 S3 123.1077(34) 1_555 . 1_555 N C2 C3 S3 116.461(30) 1_555 . 1_555 N F1 C4 C3 117.424(27) 1_555 . 1_555 N F1 C4 C5 119.567(30) 1_555 . 1_555 N C3 C4 C5 123.0088(33) 1_555 . 1_555 N N2 C2 C3 119.342(27) 1_555 . 1_555 N N2 C2 C1 119.0757 1_555 . 1_555 N C3 C2 C1 121.582(27) 1_555 . 1_555 N C6 C5 C4 119.765(30) 1_555 . 1_555 N C6 C5 S2 115.722(27) 1_555 . 1_555 N C4 C5 S2 124.5129(25) 1_555 . 1_555 N S1 S2 C5 90.305(18) 1_555 . 1_555 N S4 S3 C3 89.580(24) 1_555 . 1_555 N O1 C1 C6 123.212(24) 1_555 . 1_555 N O1 C1 C2 123.195(27) 1_555 . 1_555 N C6 C1 C2 113.5932(33) 1_555 . 1_555 N 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 S1 N1 1.6331(9) . 1_555 N S1 C6 2.5115(10) . 1_555 N S1 S2 2.1069(6) . 1_555 N S4 N2 1.6289(4) . 1_555 N S4 C2 2.5012(7) . 1_555 N S4 S3 2.1068(11) . 1_555 N F1 C3 2.3347(12) . 1_555 N F1 C4 1.3490(4) . 1_555 N F1 C5 2.3568(6) . 1_555 N O1 C1 1.2142(4) . 1_555 N N1 S1 1.6331(9) . 1_555 N N1 C6 1.31208(33) . 1_555 N N2 S4 1.6289(4) . 1_555 N N2 C2 1.3286(7) . 1_555 N C6 S1 2.5115(10) . 1_555 N C6 N1 1.31208(33) . 1_555 N C6 C5 1.4319(4) . 1_555 N C6 C1 1.4943(9) . 1_555 N C3 F1 2.3347(12) . 1_555 N C3 C4 1.3829(8) . 1_555 N C3 C2 1.4128(4) . 1_555 N C3 S3 1.7411(4) . 1_555 N C4 F1 1.3490(4) . 1_555 N C4 C3 1.3829(8) . 1_555 N C4 C5 1.37837(35) . 1_555 N C2 S4 2.5012(7) . 1_555 N C2 N2 1.3286(7) . 1_555 N C2 C3 1.4128(4) . 1_555 N C2 C1 1.5009(4) . 1_555 N C5 F1 2.3568(6) . 1_555 N C5 C6 1.4319(4) . 1_555 N C5 C4 1.37837(35) . 1_555 N C5 S2 1.7423(9) . 1_555 N S2 S1 2.1069(6) . 1_555 N S2 C5 1.7423(9) . 1_555 N S3 S4 2.1068(11) . 1_555 N S3 C3 1.7411(4) . 1_555 N C1 O1 1.2142(4) . 1_555 N C1 C6 1.4943(9) . 1_555 N C1 C2 1.5009(4) . 1_555 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 0.0 0.0 25452.47266 . 0.0 0.0 25234.09961 . 0.0 0.0 25017.69336 . 0.0 0.0 24803.23633 . 0.0 0.0 24590.71484 . 0.0 0.0 24380.12305 . 0.0 0.0 24171.44531 . 0.0 0.0 23964.66016 . 0.0 0.0 23759.76758 . 0.0 0.0 23556.75195 . 0.0 0.0 23355.60156 . 0.0 0.0 23156.30273 . 0.0 0.0 22958.84180 . 0.0 0.0 22763.20703 . 0.0 0.0 22569.38867 . 0.0 0.0 22377.37109 . 0.0 0.0 22187.14648 . 0.0 0.0 21998.70313 . 0.0 0.0 21812.02148 . 0.0 0.0 21627.09766 . 0.0 0.0 21443.91602 . 0.0 0.0 21262.47070 . 0.0 0.0 21082.74023 . 0.0 0.0 20904.72656 . 0.0 0.0 20728.40430 . 0.0 0.0 20553.76953 . 0.0 0.0 20380.80859 . 0.0 0.0 20209.51172 . 0.0 0.0 20039.86719 . 0.0 0.0 19871.86133 . 0.0 0.0 19705.49023 . 0.0 0.0 19540.72852 . 0.0 0.0 19377.58008 . 0.0 0.0 19216.02539 . 0.0 0.0 19056.06250 . 0.0 0.0 18897.66797 . 0.0 0.0 18740.84180 . 0.0 0.0 18585.56641 . 0.0 0.0 18431.83594 . 0.0 0.0 18279.63477 . 0.0 0.0 18128.95508 . 0.0 0.0 17979.78320 . 0.0 0.0 17832.11523 . 0.0 0.0 17685.93750 . 0.0 0.0 17541.23438 . 0.0 0.0 17398.00195 . 0.0 0.0 17256.23242 . 0.0 0.0 17115.90820 . 0.0 0.0 16977.02148 . 0.0 0.0 16839.56445 . 0.0 0.0 16703.52539 . 0.0 0.0 16568.89258 . 0.0 0.0 16435.66016 . 0.0 0.0 16303.81641 . 0.0 0.0 16173.34961 . 0.0 0.0 16044.24902 . 0.0 0.0 15916.51074 . 0.0 0.0 15790.11914 . 0.0 0.0 15665.06934 . 0.0 0.0 15541.34863 . 0.0 0.0 15418.94727 . 0.0 0.0 15297.85547 . 0.0 0.0 15178.06934 . 0.0 0.0 15059.57129 . 0.0 0.0 14942.35645 . 0.0 0.0 14826.41602 . 0.0 0.0 14711.73828 . 0.0 0.0 14598.31641 . 0.0 0.0 14486.13965 . 0.0 0.0 14375.19629 . 0.0 0.0 14265.48535 . 0.0 0.0 14156.98926 . 0.0 0.0 14049.70605 . 0.0 0.0 13943.62109 . 0.0 0.0 13838.72754 . 0.0 0.0 13735.01758 . 0.0 0.0 13632.48242 . 0.0 0.0 13531.11133 . 2584.0 0.0 13430.89746 . 2584.0 0.0 13331.83301 . 2593.0 0.0 13233.90625 . 2611.0 0.0 13137.11230 . 2630.0 0.0 13041.43945 . 2673.0 0.0 12946.87891 . 2710.0 0.0 12853.42578 . 2731.0 0.0 12761.07031 . 2761.0 0.0 12669.80273 . 2801.0 0.0 12579.61719 . 2840.0 0.0 12490.50293 . 2874.0 0.0 12402.45313 . 2896.0 0.0 12315.46094 . 2927.0 0.0 12229.51563 . 2964.0 0.0 12144.61035 . 2996.0 0.0 12060.73926 . 3050.0 0.0 11977.88770 . 3077.0 0.0 11896.05859 . 3099.0 0.0 11815.23242 . 3126.0 0.0 11735.41016 . 3164.0 0.0 11656.58008 . 3205.0 0.0 11578.73438 . 3240.0 0.0 11501.86621 . 3283.0 0.0 11425.96777 . 3315.0 0.0 11351.03223 . 3344.0 0.0 11277.05078 . 3387.0 0.0 11204.01563 . 3441.0 0.0 11131.92090 . 3476.0 0.0 11060.75977 . 3504.0 0.0 10990.52246 . 3531.0 0.0 10921.20410 . 3555.0 0.0 10852.79297 . 3599.0 0.0 10785.28613 . 3638.0 0.0 10718.67578 . 3685.0 0.0 10652.95410 . 3699.0 0.0 10588.11035 . 3728.0 0.0 10524.14258 . 3763.0 0.0 10461.04590 . 3791.0 0.0 10398.80566 . 3829.0 0.0 10337.41992 . 3863.0 0.0 10276.88281 . 3909.0 0.0 10217.18164 . 3949.0 0.0 10158.31641 . 3992.0 0.0 10100.27539 . 4028.0 0.0 10043.05273 . 4061.0 0.0 9986.64453 . 4105.0 0.0 9931.04004 . 4153.0 0.0 9876.23535 . 4197.0 0.0 9822.22363 . 4224.0 0.0 9768.99707 . 4257.0 0.0 9716.54980 . 4290.0 0.0 9664.87598 . 4325.0 0.0 9613.96875 . 4372.0 0.0 9563.82129 . 4413.0 0.0 9514.42773 . 4449.0 0.0 9465.77930 . 4492.0 0.0 9417.87305 . 4549.0 0.0 9370.70215 . 4578.0 0.0 9324.25977 . 4621.0 0.0 9278.53906 . 4653.0 0.0 9233.53320 . 4704.0 0.0 9189.24023 . 4729.0 0.0 9145.64941 . 4750.0 0.0 9102.75684 . 4793.0 0.0 9060.55664 . 4835.0 0.0 9019.04199 . 4876.0 0.0 8978.20801 . 4899.0 0.0 8938.04785 . 4932.0 0.0 8898.55566 . 4979.0 0.0 8859.72559 . 5016.0 0.0 8821.55371 . 5058.0 0.0 8784.03027 . 5086.0 0.0 8747.15332 . 5125.0 0.0 8710.91602 . 5154.0 0.0 8675.31250 . 5183.0 0.0 8640.33789 . 5199.0 0.0 8605.98535 . 5218.0 0.0 8572.25000 . 5245.0 0.0 8539.12500 . 5288.0 0.0 8506.60742 . 5321.0 0.0 8474.69141 . 5360.0 0.0 8443.37012 . 5401.0 0.0 8412.63867 . 5417.0 0.0 8382.49219 . 5444.0 0.0 8352.92383 . 5469.0 0.0 8323.93066 . 5507.0 0.0 8295.50488 . 5518.0 0.0 8267.64355 . 5524.0 0.0 8240.34180 . 5554.0 0.0 8213.59180 . 5591.0 0.0 8187.39160 . 5627.0 0.0 8161.73389 . 5658.0 0.0 8136.61426 . 5675.0 0.0 8112.02734 . 5711.0 0.0 8087.96973 . 5712.0 0.0 8064.43408 . 5735.0 0.0 8041.41650 . 5767.0 0.0 8018.91357 . 5778.0 0.0 7996.91895 . 5802.0 0.0 7975.42773 . 5829.0 0.0 7954.43652 . 5826.0 0.0 7933.93896 . 5857.0 0.0 7913.92969 . 5858.0 0.0 7894.40674 . 5881.0 0.0 7875.36426 . 5900.0 0.0 7856.79639 . 5907.0 0.0 7838.70020 . 5925.0 0.0 7821.07031 . 5944.0 0.0 7803.90234 . 5957.0 0.0 7787.19092 . 5992.0 0.0 7770.93311 . 6008.0 0.0 7755.12305 . 6029.0 0.0 7739.75781 . 6035.0 0.0 7724.83252 . 6056.0 0.0 7710.34229 . 6069.0 0.0 7696.28320 . 6091.0 0.0 7682.65088 . 6121.0 0.0 7669.44092 . 6143.0 0.0 7656.64844 . 6161.0 0.0 7644.27051 . 6189.0 0.0 7632.30273 . 6218.0 0.0 7620.74072 . 6231.0 0.0 7609.58008 . 6245.0 0.0 7598.81689 . 6263.0 0.0 7588.44678 . 6278.0 0.0 7578.46582 . 6306.0 0.0 7568.87061 . 6318.0 0.0 7559.65674 . 6342.0 0.0 7550.82031 . 6354.0 0.0 7542.35791 . 6388.0 0.0 7534.26514 . 6444.0 0.0 7526.53760 . 6503.0 0.0 7519.17139 . 6531.0 0.0 7512.16357 . 6516.0 0.0 7505.51074 . 6497.0 0.0 7499.20752 . 6495.0 0.0 7493.25195 . 6511.0 0.0 7487.63916 . 6528.0 0.0 7482.36621 . 6531.0 0.0 7477.42822 . 6542.0 0.0 7472.82275 . 6545.0 0.0 7468.54492 . 6570.0 0.0 7464.59326 . 6599.0 0.0 7460.96240 . 6616.0 0.0 7457.64990 . 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22840.0 . . . 22826.0 . . . 22829.0 . . . 22827.0 . . . 22791.0 . . . 22769.0 . . . 22756.0 . . . 22734.0 . . . 22718.0 . . . 22698.0 . . . 22684.0 . . . 22679.0 . . . 22677.0 . . . 22658.0 . . . 22635.0 . . . 22614.0 . . . 22593.0 . . . 22570.0 . . . 22570.0 . . . 22566.0 . . . 22536.0 . . . 22514.0 . . . 22506.0 . . . 22488.0 . . . 22447.0 . . . 22417.0 . . . 22399.0 . . . 22382.0 . . . 22371.0 . . . 22351.0 . . . 22318.0 . . . 22294.0 . . . 22253.0 . . . 22228.0 . . . 22207.0 . . . 22180.0 . . . 22159.0 . . . 22136.0 . . . 22121.0 . . . 22106.0 . . . 22085.0 . . . 22066.0 . . . 22058.0 . . . 22030.0 . . . 21991.0 . . . 21955.0 . . . 21938.0 . . . 21931.0 . . . 21916.0 . . . 21907.0 . . . 21888.0 . . . 21853.0 . . . 21825.0 . . . 21791.0 . . . 21766.0 . . . 21760.0 . . . 21766.0 . . . 21732.0 . . . 21710.0 . . . 21689.0 . . . 21672.0 . . . 21646.0 . . . 21610.0 . . . 21581.0 . . . 21547.0 . . . 21522.0 . . . 21502.0 . . . 21473.0 . . . 21450.0 . . . 21437.0 . . . 21420.0 . . . 21391.0 . . . 21376.0 . . . 21350.0 . . . 21333.0 . . . 21320.0 . . . 21290.0 . . . 21255.0 . . . 21237.0 . . . 21209.0 . . . 21196.0 . . . 21177.0 . . . 21160.0 . . . 21147.0 . . . 21132.0 . . . 21095.0 . . . 21073.0 . . . 21058.0 . . . 21045.0 . . . 21026.0 . . . 21001.0 . . . 20979.0 . . . 20938.0 . . . 20924.0 . . . 20928.0 . . . 20930.0 . . . 20887.0 . . . 20852.0 . . . 20849.0 . . . 20831.0 . . . 20814.0 . . . 20795.0 . . . 20787.0 . . . 20769.0 . . . 20744.0 . . . 20731.0 . . . 20723.0 . . . 20680.0 . . . 20663.0 . . . 20649.0 . . . 20654.0 . . . 20652.0 . . . 20629.0 . . . 20606.0 . . . 20606.0 . . . 20597.0 . . . 20589.0 . . . 20561.0 . . . 20517.0 . . . 20505.0 . . . 20501.0 . . . 20487.0 . . . 20477.0 . . . 20449.0 . . . 20426.0 . . . 20384.0 . . . 20373.0 . . . 20383.0 . . . 20354.0 . . . 20341.0 . . . 20312.0 . . . 20308.0 . . . 20311.0 . . . 20288.0 . . . 20250.0 . . . 20217.0 . . . 20188.0 . . . 20163.0 . . . 20126.0 . . . 20081.0 . . . 20050.0 . . . 20024.0 . . . 20024.0 . . . 20009.0 . . . 19965.0 . . . 19939.0 . . . 19911.0 . . . 19898.0 . . . 19884.0 . . . 19857.0 . . . 19822.0 . . . 19791.0 . . . 19762.0 . . . 19764.0 . . . 19740.0 . . . 19719.0 . . . 19686.0 . . . 19667.0 . . . 19652.0 . . . 19624.0 . . . 19584.0 . . . 19561.0 . . . 19542.0 . . . 19536.0 . . . 19511.0 . . . 19474.0 . . . 19455.0 . . . 19432.0 . . . 19390.0 . . . 19367.0 . . . 19319.0 . . . 19311.0 . . . 19313.0 . . . 19317.0 . . . 19316.0 . . . 19277.0 . . . 19234.0 . . . 19186.0 . . . 19146.0 . . . 19134.0 . . . 19085.0 . . . 19072.0 . . . 19082.0 . . . 19069.0 . . . 19048.0 . . . 18993.0 . . . 18952.0 . . . 18932.0 . . . 18919.0 . . . 18923.0 . . . 18884.0 . . . 18866.0 . . . 18832.0 . . . 18785.0 . . . 18781.0 . . . 18738.0 . . . 18706.0 . . . 18669.0 . . . 18649.0 . . . 18634.0 . . . 18586.0 . . . 18578.0 . . . 18563.0 . . . 18531.0 . . . 18519.0 . . . 18482.0 . . . 18447.0 . . . 18422.0 . . . 18393.0 . . . 18375.0 . . . 18325.0 . . . 18295.0 . . . 18282.0 . . . 18277.0 . . . 18249.0 . . . 18173.0 . . . 18153.0 . . . 18147.0 . . . 18134.0 . . . 18095.0 . . . 18047.0 . . . 18024.0 . . . 18002.0 . . . 17986.0 . . . 17941.0 . . . 17904.0 . . . 17878.0 . . . 17850.0 . . . 17851.0 . . . 17824.0 . . . 17796.0 . . . 17791.0 . . . 17769.0 . . . 17760.0 . . . 17701.0 . . . 17639.0 . . . 17603.0 . . . 17589.0 . . . 17601.0 . . . 17554.0 . . . 17505.0 . . . 17484.0 . . . 17488.0 . . . 17505.0 . . . 17449.0 . . . 17426.0 . . . 17394.0 . . . 17393.0 . . . 17360.0 . . . 17301.0 . . . 17274.0 . . . 17249.0 . . . 17255.0 . . . 17205.0 . . . 17154.0 . . . 17145.0 . . . 17128.0 . . . 17118.0 . . . 17078.0 . . . 17025.0 . . . 17003.0 . . . 16999.0 . . . 16998.0 . . . 16928.0 . . . 16893.0 . . . 16876.0 . . . 16893.0 . . . 16850.0 . . . 16772.0 . . . 16747.0 . . . 16754.0 . . . 16752.0 . . . 16705.0 . . . 16677.0 . . . 16667.0 . . . 16662.0 . . . 16661.0 . . . 16594.0 . . . 16571.0 . . . 16554.0 . . . 16540.0 . . . 16514.0 . . . 16463.0 . . . 16413.0 . . . 16384.0 . . . 16419.0 . . . 16372.0 . . . 16316.0 . . . 16285.0 . . . 16281.0 . . . 16273.0 . . . 16230.0 . . . 16211.0 . . . 16201.0 . . . 16222.0 . . . 16152.0 . . . 16096.0 . . . 16081.0 . . . 16097.0 . . . 16081.0 . . . 16000.0 . . . 15979.0 . . . 15996.0 . . . 16030.0 . . . 15989.0 . . . 15918.0 . . . 15894.0 . . . 15882.0 . . . 15881.0 . . . 15786.0 . . . 15760.0 . . . 15731.0 . . . 15731.0 . . . 15680.0 . . . 15623.0 . . . 15607.0 . . . 15597.0 . . . 15603.0 . . . 15538.0 . . . 15518.0 . . . 15510.0 . . . 15519.0 . . . 15453.0 . . . 15398.0 . . . 15368.0 . . . 15367.0 . . . 15365.0 . . . 15279.0 . . . 15251.0 . . . 15224.0 . . . 15238.0 . . . 15151.0 . . . 15094.0 . . . 15071.0 . . . 15106.0 . . . 15105.0 . . . 15020.0 . . . 15007.0 . . . 15000.0 . . . 15013.0 . . . 14940.0 . . . 14895.0 . . . 14887.0 . . . 14894.0 . . . 14840.0 . . . 14774.0 . . . 14740.0 . . . 14712.0 . . . 14721.0 . . . 14643.0 . . . 14617.0 . . . 14622.0 . . . 14641.0 . . . 14564.0 . . . 14506.0 . . . 14513.0 . . . 14520.0 . . . 14465.0 . . . 14388.0 . . . 14395.0 . . . 14386.0 . . . 14384.0 . . . 14298.0 . . . 14266.0 . . . 14256.0 . . . 14271.0 . . . 14192.0 . . . 14153.0 . . . 14170.0 . . . 14180.0 . . . 14127.0 . . . 14047.0 . . . 14010.0 . . . 13992.0 . . . 13986.0 . . . 13908.0 . . . 13890.0 . . . 13880.0 . . . 13874.0 . . . 13792.0 . . . 13735.0 . . . 13739.0 . . . 13783.0 . . . 13727.0 . . . 13647.0 . . . 13651.0 . . . 13690.0 . . . 13627.0 . . . 13543.0 . . . 13539.0 . . . 13556.0 . . . 13537.0 . . . 13433.0 . . . 13416.0 . . . 13441.0 . . . 13416.0 . . . 13334.0 . . . 13293.0 . . . 13300.0 . . . 13317.0 . . . 13222.0 . . . 13158.0 . . . 13160.0 . . . 13177.0 . . . 13090.0 . . . 13050.0 . . . 13044.0 . . . 13056.0 . . . 12999.0 . . . 12942.0 . . . 12926.0 . . . 12941.0 . . . 12883.0 . . . 12814.0 . . . 12807.0 . . . 12845.0 . . . 12799.0 . . . 12717.0 . . . 12649.0 . . . 12639.0 . . . 12622.0 . . . 12538.0 . . . 12510.0 . . . 12519.0 . . . 12503.0 . . . 12413.0 . . . 12391.0 . . . 12419.0 . . . 12394.0 . . . 12280.0 . . . 12247.0 . . . 12245.0 . . . 12239.0 . . . 12148.0 . . . 12102.0 . . . 12107.0 . . . 12113.0 . . . 12007.0 . . . 11957.0 . . . 11968.0 . . . 11995.0 . . . 11873.0 . . . 11795.0 . . . 11780.0 . . . 11818.0 . . . 11762.0 . . . 11712.0 . . . 11672.0 . . . 11697.0 . . . 11623.0 . . . 11548.0 . . . 11513.0 . . . 11526.0 . . . 11464.0 . . . 11409.0 . . . 11382.0 . . . 11409.0 . . . 11346.0 . . . 11243.0 . . . 11216.0 . . . 11260.0 . . . 11199.0 . . . 11119.0 . . . 11102.0 . . . 11125.0 . . . 11068.0 . . . 10978.0 . . . 10929.0 . . . 10934.0 . . . 10884.0 . . . 10812.0 . . . 10787.0 . . . 10782.0 . . . 10699.0 . . . 10641.0 . . . 10630.0 . . . 10642.0 . . . 10545.0 . . . 10518.0 . . . 10495.0 . . . 10474.0 . . . 10376.0 . . . 10304.0 . . . 10308.0 . . . 10282.0 . . . 10159.0 . . . 10134.0 . . . 10161.0 . . . 10147.0 . . . 10051.0 . . . 9985.0 . . . 9972.0 . . . 9952.0 . . . 9849.0 . . . 9807.0 . . . 9805.0 . . . 9764.0 . . . 9646.0 . . . 9600.0 . . . 9641.0 . . . 9559.0 . . . 9475.0 . . . 9432.0 . . . 9432.0 . . . 9313.0 . . . 9212.0 . . . 9225.0 . . . 9267.0 . . . 9147.0 . . . 9073.0 . . . 9075.0 . . . 9090.0 . . . 8980.0 . . . 8981.0 . . . 9047.0 . . . 9049.0 . . . 8950.0 . . . 8992.0 . . . 9061.0 . . . 8947.0 . . . 8814.0 . . . 8831.0 . . . 8926.0 . . . 8822.0 . . . 8741.0 . . . 8739.0 . . . 8772.0 . . . 8633.0 . . . 8622.0 . . . 8685.0 . . . 8692.0 . . . 8559.0 . . . 8534.0 . . . 8587.0 . . . 8551.0 . . . 8466.0 . . . 8461.0 . . . 8485.0 . . . 8372.0 . . . 8296.0 . . . 8335.0 . . . 8411.0 . . . 8265.0 . . . 8232.0 . . . 8269.0 . . . 8264.0 . . . 8146.0 . . . 8155.0 . . . 8244.0 . . . 8139.0 . . . 8020.0 . . . 8072.0 . . . 8175.0 . . . 7970.0 . . . 7912.0 . . . 8002.0 . . . 8053.0 . . . 7866.0 . . . 7886.0 . . . 7998.0 . . . 7870.0 . . . 7711.0 . . . 7769.0 . . . 7857.0 . . . 7683.0 . . . 7686.0 . . . 7773.0 . . . 7710.0 . . . 7534.0 . . . 7573.0 . . . 7637.0 . . . 7468.0 . . . 7455.0 . . . 7535.0 . . . 7526.0 . . . 7400.0 . . . 7420.0 . . . 7488.0 . . . 7402.0 . . . 7315.0 . . . 7354.0 . . . 7395.0 . . . 7271.0 . . . 7255.0 . . . 7303.0 . . . 7256.0 . . . 7165.0 . . . 7149.0 . . . 7168.0 . . . 7090.0 . . . 7066.0 . . . 7085.0 . . . 7061.0 . . . 6965.0 . . . 6949.0 . . . 6983.0 . . . 6952.0 . . . 6896.0 . . . 6911.0 . . . 6958.0 . . . 6879.0 . . . 6849.0 . . . 6835.0 . . . 6782.0 . . . 6692.0 . . . 6700.0 . . . 6730.0 . . . 6689.0 . . . 6651.0 . . . 6624.0 . . . 6631.0 . . . 6600.0 . . . 6586.0 . . . 6553.0 . . . 6525.0 . . . 6502.0 . . . 6484.0 . . . 6469.0 . . . 6428.0 . . . 6394.0 . . . 6379.0 . . . 6367.0 . . . 6290.0 . . . 6257.0 . . . 6252.0 . . . 6212.0 . . . 6200.0 . . . 6160.0 . . . 6185.0 . . . 6086.0 . . . 6058.0 . . . 6039.0 . . . 6026.0 . . . 6010.0 . . . 6008.0 . . . 5973.0 . . . 5964.0 . . . 5898.0 . . . 5886.0 . . . 5863.0 . . . 5828.0 . . . 5850.0 . . . 5792.0 . . . 5776.0 . . . 5743.0 . . . 5658.0 . . . 5691.0 . . . 5677.0 . . . 5572.0 . . . 5551.0 . . . 5510.0 . . . 5485.0 . . . 5461.0 . . . 5392.0 . . . 5397.0 . . . 5337.0 . . . 5288.0 . . . 5318.0 . . . 5256.0 . . . 5222.0 . . . 5170.0 . . . 5066.0 . . . 5074.0 . . . 5072.0 . . . 5028.0 . . . 4963.0 . . . 4924.0 . . . 4973.0 . . . 4958.0 . . . 4865.0 . . . 4828.0 . . . 4773.0 . . . 4713.0 . . . 4673.0 . . . 4566.0 . . . 4573.0 . . . 4638.0 . . . 4523.0 . . . 4493.0 . . . 4355.0 . . . 4264.0 . . . 4297.0 . . . 4162.0 . . . 4115.0 . . . 4113.0 . . . 3926.0 . . . 3861.0 . . . 3801.0 . . . 3505.0 . . . 3430.0 . . . 3183.0 . . . 2786.0 . . . 2743.0 . . . 2375.0 . . . 1994.0 . . . 2002.0 . . . 4096.0 . . . 5191.0 . . . 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 0 0 4 o 10136.481 6333.147 -161.28 3.81225 2.85 0 0 6 o 319.159 278.828 66.56 2.54150 0.04 0 0 8 o 21880.029 17976.750 131.71 1.90612 1.54 0 0 10 o 1637.776 1602.218 164.66 1.52490 0.07 1 1 9 o 0.000 3330.484 105.97 1.58772 0.00 1 1 8 o 0.000 394.527 -1.69 1.75795 0.00 1 1 6 o 22766.875 21709.961 -126.07 2.21855 12.35 1 1 7 o 0.000 1555.307 -166.10 1.96465 0.00 1 1 11 o 0.000 1520.068 12.86 1.32603 0.00 2 0 6 o 294.196 258.273 76.67 1.89405 2.21 1 1 10 o 0.000 3837.766 31.14 1.44578 0.00 1 1 5 o 3432.726 3091.350 -131.89 2.53294 20.72 2 0 8 o 14866.744 14611.254 131.47 1.58279 49.97 2 0 10 o 0.000 1383.811 164.18 1.34354 0.00 1 1 4 o 4999.141 4417.534 -113.32 2.92151 28.84 2 0 4 o 4459.083 4244.917 -159.17 2.27777 8.58 0 2 10 o 1541.468 1513.339 178.70 1.41488 8.00 1 1 3 o 0.000 32.165 87.77 3.38919 0.00 0 2 9 o 1067.964 1046.921 153.16 1.54706 4.45 0 2 8 o 200.851 188.786 30.85 1.70323 0.49 0 2 7 o 10865.610 9832.887 164.04 1.88914 6.31 1 1 0 o 43.157 16.471 180.00 4.54764 0.07 0 2 6 o 1934.788 1828.433 66.67 2.11149 0.65 1 1 2 o 5627.590 5377.733 -91.95 3.90567 28.11 1 1 1 o 262.123 235.751 173.94 4.35797 2.17 2 2 9 o 854.517 871.160 152.09 1.35862 1.59 2 0 2 o 0.000 28.679 -121.70 2.66182 0.00 0 2 5 o 999.140 985.784 80.18 2.37698 3.43 2 2 8 o 133.877 133.283 42.37 1.46076 0.19 2 2 7 o 8172.885 8129.391 163.92 1.57302 0.65 0 2 0 o 6671.237 6700.934 0.00 3.79380 9.17 1 3 9 o 0.000 3334.338 87.06 1.36634 0.00 2 2 6 o 0.000 1464.632 66.28 1.69460 0.00 1 3 8 o 0.000 887.422 -50.40 1.47036 0.00 2 2 5 o 0.000 636.701 82.81 1.82293 0.00 1 3 7 o 120.056 119.728 -46.71 1.58504 0.06 0 2 4 o 999.485 919.728 69.39 2.68912 6.17 0 2 1 o 223.374 144.162 64.04 3.68157 0.01 3 1 8 o 282.478 285.263 -12.70 1.32284 0.76 3 1 7 o 906.976 898.119 -168.09 1.40449 2.50 2 2 4 o 1296.738 734.380 71.67 1.95284 1.62 0 2 3 o 7602.169 7365.057 -90.25 3.04033 9.01 0 2 2 o 654.714 793.684 75.40 3.39656 1.26 1 3 6 o 3076.461 2948.242 -58.18 1.70964 5.81 1 3 5 o 2143.097 2410.233 167.87 1.84170 2.54 3 1 6 o 13005.026 12991.566 -127.77 1.48899 47.61 3 1 5 o 1958.363 1952.159 -132.64 1.57381 8.49 2 2 3 o 5419.684 4987.140 -89.81 2.07561 21.33 1 3 4 o 0.000 498.425 -24.47 1.97597 0.00 2 0 0 o 140444.42 140044.17 0.00 2.84055 100.00 3 1 4 o 2556.833 2554.289 -112.54 1.65514 6.83 0 4 8 o 5792.671 5939.938 -24.74 1.34456 8.99 2 2 2 o 541.378 546.984 71.42 2.17899 1.12 1 3 3 o 804.551 795.599 14.67 2.10345 0.65 0 4 7 o 902.145 900.813 135.59 1.43056 1.01 0 4 6 o 2899.165 2907.484 65.95 1.52016 0.86 1 3 2 o 18532.932 18454.766 122.14 2.21126 43.51 2 2 1 o 89.526 95.891 77.42 2.24896 0.01 0 4 5 o 0.000 2535.669 134.89 1.61075 0.00 3 1 3 o 0.000 20.207 79.59 1.72792 0.00 1 3 1 o 5369.296 5302.142 -64.15 2.28449 7.27 1 3 0 o 5821.489 5740.002 180.00 2.31057 1.42 2 2 0 o 4571.134 4453.642 0.00 2.27382 1.81 0 4 4 o 15352.983 13575.915 81.92 1.69828 7.38 3 1 2 o 2754.782 2787.891 -88.85 1.78621 2.46 0 4 3 o 403.920 391.226 -171.42 1.77718 0.29 2 4 6 o 2423.898 2474.442 65.83 1.34030 11.38 3 3 5 o 1588.070 1654.125 173.64 1.35745 2.44 0 4 2 o 2817.805 3316.249 58.82 1.84079 0.04 2 4 5 o 2090.556 2059.560 133.69 1.40116 6.14 3 1 1 o 8.193 8.515 -141.59 1.82415 0.08 4 0 4 o 0.000 2369.196 -148.84 1.33091 0.00 0 4 1 o 1287.003 955.401 150.26 1.88239 0.12 2 4 4 o 11761.563 11753.769 80.72 1.45763 10.59 3 3 4 o 283.840 278.891 -24.52 1.40861 0.48 2 4 3 o 0.000 351.544 -172.01 1.50661 0.00 3 3 3 o 388.144 386.196 19.46 1.45266 0.36 0 4 0 o 4184.434 3899.379 180.00 1.89690 1.44 1 5 5 o 0.000 3648.151 43.47 1.32136 0.00 3 1 0 o 49.140 48.194 180.00 1.83734 0.40 2 4 2 o 0.000 2651.089 59.78 1.54478 0.00 1 5 4 o 1829.431 1888.460 -97.49 1.36841 2.39 3 3 2 o 11292.566 11159.005 124.50 1.48678 1.72 1 5 3 o 244.987 239.502 -36.33 1.40869 0.47 4 0 2 o 0.000 92.766 -35.38 1.39626 0.00 2 4 1 o 753.773 767.000 151.83 1.56912 0.89 1 5 2 o 6506.429 6423.736 153.06 1.43974 10.12 3 3 1 o 3069.969 3228.688 -63.19 1.50845 0.45 2 4 0 o 3292.663 3266.627 180.00 1.57750 3.31 1 5 1 o 1252.142 1261.656 -138.48 1.45939 1.29 3 3 0 o 3873.380 3997.534 180.00 1.51588 0.68 1 5 0 o 2578.797 2624.252 180.00 1.46612 1.09 4 2 1 o 98.800 99.875 111.01 1.32509 0.24 4 0 0 o 57506.16 56525.80 0.00 1.42027 10.29 4 2 0 o 2248.816 2234.021 0.00 1.33012 2.83