#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:07:24 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1191 $
#$URL: svn://localhost/testcod/cif/4/10/00/4100001.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_4100001
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             2015-03-11T14:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-03-11T14:42  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                   6.02602(7)
_cell_length_b                   7.7738(4)
_cell_length_c                   15.5993(19)
_cell_measurement_temperature    293(2)
_cell_volume                     730.75(10)
_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 2.0 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/FBBO/005/FBBO_RT_005b2_flat_shift.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        28.22651
_pd_proc_2theta_range_min        0.99651
_pd_proc_info_datetime           2015-03-11T14:42:25
_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:    19373.7     2:    9378.63     3:   -1085.95     4:   -108.362    
      5:   -11.4811     6:    13.9323     7:   -64.6327     8:   -49.4062    
;
_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)   =  410.339 #2(GV)   =  -39.837 #3(GW)   =    2.934
 #4(LX)   =    0.371 #5(LY)   =   14.553 #6(trns) =   -3.343
 #7(asym) =  -0.1160 #8(shft) =   0.7342 #9(GP)   =    0.000
 #10(stec)=    76.89 #11(ptec)=    -0.03 #12(sfec)=     0.00
 #13(L11) =    0.001 #14(L22) =    0.001 #15(L33) =    0.000
 #16(L12) =    0.006 #17(L13) =    0.001 #18(L23) =   -0.007
 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        0.0038
_pd_proc_ls_prof_wR_expected     0.0070
_pd_proc_ls_prof_wR_factor       0.0052
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.74
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.11200
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.322
_reflns_d_resolution_low         4.763
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             100
_cod_data_source_file            ja5b08254_si_002.cif
_cod_data_source_block           2(R=F)_at_2.0_GPa
_cod_original_cell_volume        730.74(7)
_cod_database_code               4100001
_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 1.12625 0.97795 1.0 Uiso 0.00032 4
S S4 0.0 0.49555 0.61827 1.0 Uiso 0.00032 4
F F1 0.0 0.51147 0.92528 1.0 Uiso 0.00032 4
O O1 0.0 1.0425 0.69692 1.0 Uiso 0.00032 4
N N1 0.0 1.10813 0.87379 1.0 Uiso 0.00032 4
N N2 0.0 0.70021 0.63941 1.0 Uiso 0.00032 4
C C6 0.0 0.95165 0.84282 1.0 Uiso 0.00032 4
C C3 0.0 0.60666 0.78356 1.0 Uiso 0.00032 4
C C4 0.0 0.64454 0.87005 1.0 Uiso 0.00032 4
C C2 0.0 0.73975 0.72215 1.0 Uiso 0.00032 4
C C5 0.0 0.80999 0.9012 1.0 Uiso 0.00032 4
S S2 0.0 0.86344 1.00951 1.0 Uiso 0.00032 4
S S3 0.0 0.3978 0.74403 1.0 Uiso 0.00032 4
C C1 0.0 0.92518 0.74807 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 98.5936(23) 1_555 . 1_555 N
N2 S4 S3 99.464(4) 1_555 . 1_555 N
S1 N1 C6 116.6153(19) 1_555 . 1_555 N
S4 N2 C2 115.10550(20) 1_555 . 1_555 N
N1 C6 C5 118.750(6) 1_555 . 1_555 N
N1 C6 C1 119.5863(15) 1_555 . 1_555 N
C5 C6 C1 121.664(5) 1_555 . 1_555 N
C4 C3 C2 120.484(5) 1_555 . 1_555 N
C4 C3 S3 123.1085(9) 1_555 . 1_555 N
C2 C3 S3 116.407(6) 1_555 . 1_555 N
F1 C4 C3 117.477(5) 1_555 . 1_555 N
F1 C4 C5 119.514(6) 1_555 . 1_555 N
C3 C4 C5 123.0089(9) 1_555 . 1_555 N
N2 C2 C3 119.401(5) 1_555 . 1_555 N
N2 C2 C1 119.06400(30) 1_555 . 1_555 N
C3 C2 C1 121.535(6) 1_555 . 1_555 N
C6 C5 C4 119.714(6) 1_555 . 1_555 N
C6 C5 S2 115.773(5) 1_555 . 1_555 N
C4 C5 S2 124.5130(7) 1_555 . 1_555 N
S1 S2 C5 90.2680(34) 1_555 . 1_555 N
S4 S3 C3 89.622(5) 1_555 . 1_555 N
O1 C1 C6 123.256(5) 1_555 . 1_555 N
O1 C1 C2 123.150(6) 1_555 . 1_555 N
C6 C1 C2 113.5944(9) 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 1.63092(19) . 1_555 N
S1 C6 2.50712(22) . 1_555 N
S1 S2 2.10151(9) . 1_555 N
S4 N2 1.62480(7) . 1_555 N
S4 C2 2.49593(14) . 1_555 N
S4 S3 2.10380(22) . 1_555 N
F1 C3 2.33129(25) . 1_555 N
F1 C4 1.34624(8) . 1_555 N
F1 C5 2.35084(11) . 1_555 N
O1 C1 1.21179(7) . 1_555 N
N1 S1 1.63092(19) . 1_555 N
N1 C6 1.30887(6) . 1_555 N
N2 S4 1.62480(7) . 1_555 N
N2 C2 1.32678(15) . 1_555 N
C6 S1 2.50712(22) . 1_555 N
C6 N1 1.30887(6) . 1_555 N
C6 C5 1.42901(8) . 1_555 N
C6 C1 1.49229(18) . 1_555 N
C3 F1 2.33129(25) . 1_555 N
C3 C4 1.38095(16) . 1_555 N
C3 C2 1.41000(9) . 1_555 N
C3 S3 1.73679(7) . 1_555 N
C4 F1 1.34624(8) . 1_555 N
C4 C3 1.38095(16) . 1_555 N
C4 C5 1.37490(6) . 1_555 N
C2 S4 2.49593(14) . 1_555 N
C2 N2 1.32678(15) . 1_555 N
C2 C3 1.41000(9) . 1_555 N
C2 C1 1.49713(7) . 1_555 N
C5 F1 2.35084(11) . 1_555 N
C5 C6 1.42901(8) . 1_555 N
C5 C4 1.37490(6) . 1_555 N
C5 S2 1.73990(20) . 1_555 N
S2 S1 2.10151(9) . 1_555 N
S2 C5 1.73990(20) . 1_555 N
S3 S4 2.10380(22) . 1_555 N
S3 C3 1.73679(7) . 1_555 N
C1 O1 1.21179(7) . 1_555 N
C1 C6 1.49229(18) . 1_555 N
C1 C2 1.49713(7) . 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 8748.55273 .
0.0 0.0 8703.00586 .
0.0 0.0 8658.06250 .
0.0 0.0 8613.71387 .
0.0 0.0 8569.95996 .
0.0 0.0 8526.79492 .
0.0 0.0 8484.21582 .
0.0 0.0 8442.21582 .
0.0 0.0 8400.79297 .
0.0 0.0 8359.94238 .
0.0 0.0 8319.66016 .
0.0 0.0 8279.94141 .
0.0 0.0 8240.78418 .
0.0 0.0 8202.18164 .
0.0 0.0 8164.13184 .
0.0 0.0 8126.62988 .
0.0 0.0 8089.67188 .
0.0 0.0 8053.25391 .
0.0 0.0 8017.37012 .
0.0 0.0 7982.02051 .
0.0 0.0 7947.19775 .
0.0 0.0 7912.90088 .
0.0 0.0 7879.12305 .
0.0 0.0 7845.86328 .
0.0 0.0 7813.11523 .
0.0 0.0 7780.87646 .
0.0 0.0 7749.14111 .
0.0 0.0 7717.90918 .
0.0 0.0 7687.17432 .
0.0 0.0 7656.93311 .
0.0 0.0 7627.18359 .
0.0 0.0 7597.91797 .
0.0 0.0 7569.13672 .
0.0 0.0 7540.83398 .
0.0 0.0 7513.00684 .
0.0 0.0 7485.65234 .
0.0 0.0 7458.76660 .
0.0 0.0 7432.34473 .
0.0 0.0 7406.38574 .
0.0 0.0 7380.88281 .
0.0 0.0 7355.83496 .
0.0 0.0 7331.23584 .
0.0 0.0 7307.08594 .
0.0 0.0 7283.38037 .
0.0 0.0 7260.11377 .
0.0 0.0 7237.28467 .
0.0 0.0 7214.89063 .
0.0 0.0 7192.92529 .
0.0 0.0 7171.38721 .
0.0 0.0 7150.27148 .
0.0 0.0 7129.57666 .
0.0 0.0 7109.29932 .
0.0 0.0 7089.43555 .
0.0 0.0 7069.98242 .
0.0 0.0 7050.93652 .
0.0 0.0 7032.29346 .
0.0 0.0 7014.05078 .
0.0 0.0 6996.20654 .
0.0 0.0 6978.75684 .
0.0 0.0 6961.69824 .
0.0 0.0 6945.02783 .
0.0 0.0 6928.74170 .
0.0 0.0 6912.83838 .
0.0 0.0 6897.31299 .
0.0 0.0 6882.16211 .
0.0 0.0 6867.38574 .
0.0 0.0 6852.97852 .
0.0 0.0 6838.93799 .
0.0 0.0 6825.26123 .
0.0 0.0 6811.94434 .
0.0 0.0 6798.98633 .
0.0 0.0 6786.38184 .
0.0 0.0 6774.12939 .
0.0 0.0 6762.22607 .
0.0 0.0 6750.66895 .
0.0 0.0 6739.45459 .
0.0 0.0 6728.58105 .
0.0 0.0 6718.04492 .
2892.0 0.0 6707.84277 .
2904.0 0.0 6697.97217 .
2947.0 0.0 6688.43115 .
2973.0 0.0 6679.21680 .
3009.0 0.0 6670.32568 .
3032.0 0.0 6661.75537 .
3067.0 0.0 6653.50293 .
3101.0 0.0 6645.56592 .
3137.0 0.0 6637.94141 .
3193.0 0.0 6630.62744 .
3220.0 0.0 6623.61865 .
3250.0 0.0 6616.91602 .
3281.0 0.0 6610.51563 .
3322.0 0.0 6604.41455 .
3366.0 0.0 6598.61035 .
3411.0 0.0 6593.10059 .
3452.0 0.0 6587.88184 .
3491.0 0.0 6582.95313 .
3534.0 0.0 6578.30908 .
3579.0 0.0 6573.95068 .
3618.0 0.0 6569.87354 .
3661.0 0.0 6566.07568 .
3702.0 0.0 6562.55420 .
3755.0 0.0 6559.30713 .
3790.0 0.0 6556.33154 .
3830.0 0.0 6553.62451 .
3858.0 0.0 6551.18457 .
3890.0 0.0 6549.00977 .
3910.0 0.0 6547.09717 .
3963.0 0.0 6545.44385 .
4002.0 0.0 6544.04883 .
4041.0 0.0 6542.90771 .
4087.0 0.0 6542.01855 .
4131.0 0.0 6541.38135 .
4173.0 0.0 6540.99219 .
4216.0 0.0 6540.84766 .
4255.0 0.0 6540.94727 .
4298.0 0.0 6541.28906 .
4342.0 0.0 6541.86914 .
4384.0 0.0 6542.68652 .
4418.0 0.0 6543.73828 .
4451.0 0.0 6545.02148 .
4483.0 0.0 6546.53662 .
4512.0 0.0 6548.27930 .
4565.0 0.0 6550.24756 .
4604.0 0.0 6552.44043 .
4645.0 0.0 6554.85449 .
4706.0 0.0 6557.48828 .
4768.0 0.0 6560.33838 .
4798.0 0.0 6563.40479 .
4847.0 0.0 6566.68457 .
4881.0 0.0 6570.17627 .
4914.0 0.0 6573.87695 .
4960.0 0.0 6577.78467 .
5020.0 0.0 6581.89746 .
5069.0 0.0 6586.21240 .
5113.0 0.0 6590.72949 .
5155.0 0.0 6595.44629 .
5191.0 0.0 6600.35986 .
5230.0 0.0 6605.46924 .
5284.0 0.0 6610.77148 .
5325.0 0.0 6616.26563 .
5363.0 0.0 6621.94873 .
5396.0 0.0 6627.82031 .
5463.0 0.0 6633.87549 .
5514.0 0.0 6640.11670 .
5561.0 0.0 6646.53955 .
5590.0 0.0 6653.14258 .
5628.0 0.0 6659.92383 .
5679.0 0.0 6666.88135 .
5715.0 0.0 6674.01416 .
5759.0 0.0 6681.31836 .
5800.0 0.0 6688.79492 .
5821.0 0.0 6696.44092 .
5862.0 0.0 6704.25439 .
5901.0 0.0 6712.23389 .
5933.0 0.0 6720.37744 .
5974.0 0.0 6728.68311 .
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6052.0 0.0 6745.77393 .
6084.0 0.0 6754.55664 .
6122.0 0.0 6763.49512 .
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6205.0 0.0 6781.83154 .
6227.0 0.0 6791.22656 .
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6291.0 0.0 6810.46240 .
6327.0 0.0 6820.29834 .
6342.0 0.0 6830.27979 .
6373.0 0.0 6840.40381 .
6399.0 0.0 6850.66895 .
6415.0 0.0 6861.07373 .
6430.0 0.0 6871.61621 .
6468.0 0.0 6882.29492 .
6505.0 0.0 6893.10889 .
6497.0 0.0 6904.05420 .
6523.0 0.0 6915.13281 .
6564.0 0.0 6926.34229 .
6569.0 0.0 6937.68018 .
6584.0 0.0 6949.14502 .
6611.0 0.0 6960.73633 .
6634.0 0.0 6972.45215 .
6675.0 0.0 6984.28906 .
6682.0 0.0 6996.24902 .
6703.0 0.0 7008.32959 .
6731.0 0.0 7020.52832 .
6747.0 0.0 7032.84473 .
6773.0 0.0 7045.27686 .
6800.0 0.0 7057.82373 .
6825.0 0.0 7070.48242 .
6851.0 0.0 7083.25537 .
6883.0 0.0 7096.13672 .
6897.0 0.0 7109.12793 .
6888.0 0.0 7122.22705 .
6917.0 0.0 7135.43311 .
6936.0 0.0 7148.74414 .
6957.0 0.0 7162.15869 .
6984.0 0.0 7175.67627 .
7019.0 0.0 7189.29346 .
7050.0 0.0 7203.01221 .
7078.0 0.0 7216.83008 .
7113.0 0.0 7230.74512 .
7211.0 0.0 7244.75684 .
7334.0 0.0 7258.86328 .
7483.0 0.0 7273.06348 .
7555.0 0.0 7287.35547 .
7518.0 0.0 7301.73975 .
7404.0 0.0 7316.21436 .
7323.0 0.0 7330.77832 .
7301.0 0.0 7345.43018 .
7294.0 0.0 7360.16846 .
7282.0 0.0 7374.99219 .
7304.0 0.0 7389.89941 .
7326.0 0.0 7404.89111 .
7338.0 0.0 7419.96484 .
7359.0 0.0 7435.12012 .
7377.0 0.0 7450.35498 .
7395.0 0.0 7465.66846 .
7436.0 0.0 7481.06006 .
7456.0 0.0 7496.52832 .
7481.0 0.0 7512.07178 .
7488.0 0.0 7527.68896 .
7509.0 0.0 7543.38086 .
7521.0 0.0 7559.14502 .
7533.0 0.0 7574.98047 .
7548.0 0.0 7590.88672 .
7558.0 0.0 7606.86182 .
7582.0 0.0 7622.90527 .
7603.0 0.0 7639.01514 .
7629.0 0.0 7655.19238 .
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12434.0 . . .
12345.0 . . .
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12264.0 . . .
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12135.0 . . .
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11054.0 . . .
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10615.0 . . .
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10224.0 . . .
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9112.0 . . .
9080.0 . . .
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9060.0 . . .
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8937.0 . . .
8919.0 . . .
8986.0 . . .
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8893.0 . . .
8767.0 . . .
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8760.0 . . .
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8557.0 . . .
8575.0 . . .
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8626.0 . . .
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8550.0 . . .
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8416.0 . . .
8260.0 . . .
8310.0 . . .
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8230.0 . . .
8138.0 . . .
8174.0 . . .
8220.0 . . .
8091.0 . . .
8054.0 . . .
8113.0 . . .
8097.0 . . .
8002.0 . . .
8000.0 . . .
8015.0 . . .
7870.0 . . .
7810.0 . . .
7889.0 . . .
7886.0 . . .
7774.0 . . .
7802.0 . . .
7801.0 . . .
7783.0 . . .
7720.0 . . .
7706.0 . . .
7709.0 . . .
7612.0 . . .
7611.0 . . .
7608.0 . . .
7591.0 . . .
7470.0 . . .
7469.0 . . .
7487.0 . . .
7428.0 . . .
7414.0 . . .
7370.0 . . .
7350.0 . . .
7304.0 . . .
7299.0 . . .
7277.0 . . .
7237.0 . . .
7188.0 . . .
7166.0 . . .
7098.0 . . .
7027.0 . . .
7028.0 . . .
7017.0 . . .
7041.0 . . .
6965.0 . . .
6923.0 . . .
6930.0 . . .
6950.0 . . .
6919.0 . . .
6814.0 . . .
6808.0 . . .
6763.0 . . .
6728.0 . . .
6707.0 . . .
6663.0 . . .
6631.0 . . .
6638.0 . . .
6617.0 . . .
6620.0 . . .
6522.0 . . .
6461.0 . . .
6421.0 . . .
6403.0 . . .
6433.0 . . .
6384.0 . . .
6367.0 . . .
6357.0 . . .
6277.0 . . .
6244.0 . . .
6248.0 . . .
6221.0 . . .
6200.0 . . .
6158.0 . . .
6103.0 . . .
6043.0 . . .
5971.0 . . .
6016.0 . . .
5965.0 . . .
5956.0 . . .
5963.0 . . .
5821.0 . . .
5770.0 . . .
5816.0 . . .
5737.0 . . .
5694.0 . . .
5606.0 . . .
5562.0 . . .
5538.0 . . .
5461.0 . . .
5495.0 . . .
5485.0 . . .
5392.0 . . .
5374.0 . . .
5371.0 . . .
5286.0 . . .
5249.0 . . .
5026.0 . . .
5042.0 . . .
5104.0 . . .
4980.0 . . .
4971.0 . . .
4953.0 . . .
4812.0 . . .
4849.0 . . .
4730.0 . . .
4561.0 . . .
4506.0 . . .
4321.0 . . .
4274.0 . . .
4124.0 . . .
3799.0 . . .
3792.0 . . .
3477.0 . . .
3124.0 . . .
2972.0 . . .
2538.0 . . .
2077.0 . . .
2113.0 . . .
4453.0 . . .
5425.0 . . .
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
1 1 0 o 833.314 12.495 180.00 4.76266 2.47
1 1 1 o 1224.161 835.175 -154.82 4.55509 8.84
0 0 4 o 8810.874 7686.686 -56.46 3.89983 5.51
1 1 2 o 7141.643 6816.075 -38.57 4.06477 36.25
0 2 0 o 9420.605 8900.515 0.00 3.88690 12.55
0 2 1 o 134.122 110.613 84.76 3.77158 0.56
1 1 3 o 208.639 87.739 -146.70 3.51209 1.37
0 2 2 o 1090.078 699.261 146.99 3.47885 2.54
1 1 4 o 5916.636 5401.290 -6.83 3.01734 23.44
0 2 3 o 8497.906 7606.236 -7.39 3.11323 12.19
2 0 0 o 150563.48 148608.08 0.00 3.01301 100.00
2 0 2 o 197.512 119.214 -107.75 2.81059 0.90
0 0 6 o 261.364 191.178 -139.45 2.59988 0.07
0 2 4 o 1138.908 933.397 -163.55 2.75301 1.32
1 1 5 o 3972.707 3132.032 -7.40 2.60977 6.51
0 2 5 o 1028.270 919.608 -153.85 2.43304 0.89
2 0 4 o 5608.282 5288.135 -55.02 2.38429 5.14
1 1 6 o 19589.553 19589.787 32.27 2.28201 19.60
2 2 0 o 6348.284 6111.123 0.00 2.38133 4.71
1 3 0 o 6815.282 6548.904 180.00 2.38051 5.46
2 2 1 o 75.181 70.920 96.57 2.35406 0.13
1 3 1 o 3714.835 3493.521 -12.95 2.35326 6.50
2 2 2 o 478.069 479.645 143.12 2.27755 0.86
0 2 6 o 3418.384 2379.355 -136.61 2.16102 2.45
1 3 2 o 16646.105 16723.361 178.27 2.27682 29.82
2 2 3 o 6820.346 5299.568 -7.00 2.16508 9.41
1 3 3 o 2596.292 2062.535 99.54 2.16446 4.65
1 1 7 o 3887.074 1291.977 16.37 2.01844 3.99
0 0 8 o 26442.479 21385.531 -12.71 1.94991 4.15
2 0 6 o 224.322 179.769 -126.19 1.96838 2.07
2 2 4 o 2471.885 761.739 -161.78 2.03239 3.14
1 3 4 o 1028.516 330.540 87.38 2.03187 1.61
0 2 7 o 8297.059 7790.475 -12.86 1.93327 5.32
2 2 5 o 604.157 609.939 -152.60 1.89293 0.93
1 1 8 o 1107.173 1036.808 -119.86 1.80453 1.23
1 3 5 o 2957.202 3021.645 -46.31 1.89251 2.48
3 1 0 o 0.000 42.296 180.00 1.94480 0.00
3 1 1 o 0.000 143.391 -142.72 1.92986 0.00
0 4 1 o 1484.246 1617.100 133.95 1.92854 1.27
3 1 2 o 3479.864 3551.630 -35.93 1.88702 0.46
0 4 0 o 3058.014 3187.762 180.00 1.94345 1.02
0 4 2 o 4581.940 4683.740 117.20 1.88579 4.76
2 2 6 o 1963.676 1942.912 -136.29 1.75605 3.23
3 1 3 o 36.227 51.363 -150.17 1.82156 0.08
0 2 8 o 537.368 527.380 -80.71 1.74289 0.31
0 4 3 o 447.611 652.832 21.14 1.82045 0.39
1 3 6 o 2963.759 2945.734 99.65 1.75571 0.36
3 1 4 o 3277.973 3168.950 -6.13 1.74039 2.68
0 4 4 o 16534.070 15720.902 -171.15 1.73943 9.65
2 0 8 o 20394.109 17493.102 -13.04 1.63701 10.93
1 1 9 o 2741.533 2478.123 -26.04 1.62875 3.02
2 2 7 o 6966.997 6531.591 -12.98 1.62713 9.72
1 3 7 o 0.000 566.902 104.63 1.62686 0.00
0 0 10 o 2215.694 1842.354 67.20 1.55993 0.22
3 1 5 o 0.000 1982.671 -8.35 1.65040 0.00
0 4 5 o 641.366 405.974 -107.65 1.64958 0.27
0 2 9 o 897.389 695.936 28.13 1.58300 0.45
3 1 6 o 13739.069 12117.471 30.42 1.55731 9.05
2 4 1 o 0.000 1291.125 134.67 1.62430 0.00
2 4 2 o 4152.084 3805.152 118.04 1.59851 5.77
1 1 10 o 6355.983 5912.548 -62.12 1.48244 6.53
2 2 8 o 520.317 456.835 -74.89 1.50867 0.52
1 3 8 o 2150.161 1900.232 -172.95 1.50846 0.12
2 4 0 o 0.000 2715.009 180.00 1.63318 0.00
0 4 6 o 3348.701 3005.331 -146.44 1.55662 1.21
2 4 3 o 574.222 534.379 21.09 1.55813 0.86
3 3 1 o 2980.055 2198.758 -11.43 1.57940 2.15
0 2 10 o 2467.764 1164.128 87.46 1.44769 1.06
3 3 2 o 10957.364 10332.681 -179.62 1.55566 8.98
3 3 0 o 5426.070 4663.597 180.00 1.58755 1.79
3 1 7 o 1041.766 770.194 13.90 1.46528 1.67
2 4 4 o 14665.395 13638.240 -172.32 1.50642 8.97
3 3 3 o 1590.644 1193.354 103.31 1.51836 1.28
0 4 7 o 588.985 433.401 8.76 1.46470 0.19
2 2 9 o 770.440 584.516 26.58 1.40136 0.49
3 3 4 o 229.041 189.449 88.72 1.47039 0.16
1 1 11 o 1748.945 1637.909 -52.54 1.35915 1.60
2 0 10 o 0.000 1594.219 67.03 1.38528 0.00
4 0 2 o 34.799 34.186 -5.45 1.47917 0.14
1 5 2 o 7293.922 6979.241 -162.22 1.47818 3.55
1 5 1 o 102.570 89.668 -153.75 1.49850 0.09
1 3 9 o 4411.738 3341.822 -22.18 1.40119 1.75
2 4 5 o 676.345 307.257 -111.91 1.44692 0.29
4 0 0 o 62806.92 61399.64 0.00 1.50650 10.47
1 5 0 o 4151.823 4003.714 180.00 1.50546 2.36
3 3 5 o 2567.450 2147.314 -41.12 1.41491 1.47
1 5 3 o 858.751 380.648 109.28 1.44607 0.24
3 1 8 o 852.114 661.012 -126.51 1.37699 1.52
0 4 8 o 6606.382 5140.664 175.61 1.37651 1.93
2 4 6 o 3754.988 2600.238 -146.38 1.38296 5.02
4 0 4 o 3251.160 2950.409 -46.70 1.40529 3.74
1 5 4 o 2951.542 2621.173 20.07 1.40445 0.96
0 2 11 o 14247.453 14286.659 -28.94 1.33222 5.16
3 3 6 o 2423.781 2305.400 104.63 1.35492 1.38
4 2 0 o 0.000 3192.963 0.00 1.40469 0.00
4 2 2 o 0.000 363.103 132.70 1.38245 0.00
4 2 1 o 0.000 64.296 134.19 1.39903 0.00
4 2 3 o 3213.602 3109.079 -7.16 1.35608 1.97
1 5 5 o 1747.728 1680.253 171.60 1.35586 0.58
4 2 4 o 537.195 526.091 -167.32 1.32157 1.17