#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:07:47 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1194 $
#$URL: svn://localhost/testcod/cif/4/10/00/4100004.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_4100004
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             2015-06-16T14:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-06-16T14:03  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                   5.74052(5)
_cell_length_b                   7.6003(7)
_cell_length_c                   15.2757(25)
_cell_measurement_temperature    293(2)
_cell_volume                     666.47(13)
_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 5.0 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/011/FBBO_RT_011b2_flat_shift.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        28.22788
_pd_proc_2theta_range_min        0.99788
_pd_proc_info_datetime           2015-06-16T14:03:44
_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:    17540.3     2:    8499.57     3:   -958.056     4:   -106.766    
      5:   0.924949     6:    46.4419     7:   -31.4017     8:   -48.6436    
;
_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)   = 1418.510 #2(GV)   = -166.838 #3(GW)   =    6.598
 #4(LX)   =    0.000 #5(LY)   =   24.701 #6(trns) =   -0.145
 #7(asym) =   0.2394 #8(shft) =  -0.5388 #9(GP)   =    0.000
 #10(stec)=   106.32 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.001 #14(L22) =    0.006 #15(L33) =    0.000
 #16(L12) =    0.036 #17(L13) =   -0.003 #18(L23) =   -0.010
 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        0.0037
_pd_proc_ls_prof_wR_expected     0.0074
_pd_proc_ls_prof_wR_factor       0.0057
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.13894
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.322
_reflns_d_resolution_low         4.581
_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             96
_cod_data_source_file            ja5b08254_si_005.cif
_cod_data_source_block           2(R=F)_at_5.0GPa
_cod_original_cell_volume        666.48(10)
_cod_database_code               4100004
_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 1.13933 0.92212 1.0 Uiso 0.00032 4
S S4 0.0 0.4951 0.55488 1.0 Uiso 0.00032 4
F F1 0.0 0.51097 0.86818 1.0 Uiso 0.00032 4
O O1 0.0 1.05409 0.63531 1.0 Uiso 0.00032 4
N N1 0.0 1.12093 0.81582 1.0 Uiso 0.00032 4
N N2 0.0 0.70427 0.57652 1.0 Uiso 0.00032 4
C C6 0.0 0.96102 0.78417 1.0 Uiso 0.00032 4
C C3 0.0 0.60846 0.72358 1.0 Uiso 0.00032 4
C C4 0.0 0.64707 0.81186 1.0 Uiso 0.00032 4
C C2 0.0 0.74459 0.66096 1.0 Uiso 0.00032 4
C C5 0.0 0.81615 0.8437 1.0 Uiso 0.00032 4
S S2 0.0 0.87064 0.95424 1.0 Uiso 0.00032 4
S S3 0.0 0.39502 0.68318 1.0 Uiso 0.00032 4
C C1 0.0 0.9341 0.68747 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 98.5879(34) 1_555 . 1_555 N
N2 S4 S3 99.465(6) 1_555 . 1_555 N
S1 N1 C6 116.6151(28) 1_555 . 1_555 N
S4 N2 C2 115.11070(30) 1_555 . 1_555 N
N1 C6 C5 118.754(9) 1_555 . 1_555 N
N1 C6 C1 119.5787(22) 1_555 . 1_555 N
C5 C6 C1 121.668(7) 1_555 . 1_555 N
C4 C3 C2 120.479(8) 1_555 . 1_555 N
C4 C3 S3 123.1048(13) 1_555 . 1_555 N
C2 C3 S3 116.417(9) 1_555 . 1_555 N
F1 C4 C3 117.474(8) 1_555 . 1_555 N
F1 C4 C5 119.518(9) 1_555 . 1_555 N
C3 C4 C5 123.0074(13) 1_555 . 1_555 N
N2 C2 C3 119.391(8) 1_555 . 1_555 N
N2 C2 C1 119.0680(4) 1_555 . 1_555 N
C3 C2 C1 121.541(8) 1_555 . 1_555 N
C6 C5 C4 119.716(9) 1_555 . 1_555 N
C6 C5 S2 115.773(8) 1_555 . 1_555 N
C4 C5 S2 124.5113(11) 1_555 . 1_555 N
S1 S2 C5 90.270(5) 1_555 . 1_555 N
S4 S3 C3 89.617(7) 1_555 . 1_555 N
O1 C1 C6 123.258(7) 1_555 . 1_555 N
O1 C1 C2 123.153(8) 1_555 . 1_555 N
C6 C1 C2 113.5895(13) 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 1.62982(27) . 1_555 N
S1 C6 2.50544(30) . 1_555 N
S1 S2 2.10024(18) . 1_555 N
S4 N2 1.62376(14) . 1_555 N
S4 C2 2.49428(22) . 1_555 N
S4 S3 2.10230(30) . 1_555 N
F1 C3 2.32983(35) . 1_555 N
F1 C4 1.34542(12) . 1_555 N
F1 C5 2.34941(21) . 1_555 N
O1 C1 1.21100(11) . 1_555 N
N1 S1 1.62982(27) . 1_555 N
N1 C6 1.30800(11) . 1_555 N
N2 S4 1.62376(14) . 1_555 N
N2 C2 1.32578(21) . 1_555 N
C6 S1 2.50544(30) . 1_555 N
C6 N1 1.30800(11) . 1_555 N
C6 C5 1.42803(12) . 1_555 N
C6 C1 1.49126(24) . 1_555 N
C3 F1 2.32983(35) . 1_555 N
C3 C4 1.38010(22) . 1_555 N
C3 C2 1.40907(13) . 1_555 N
C3 S3 1.73563(14) . 1_555 N
C4 F1 1.34542(12) . 1_555 N
C4 C3 1.38010(22) . 1_555 N
C4 C5 1.37402(11) . 1_555 N
C2 S4 2.49428(22) . 1_555 N
C2 N2 1.32578(21) . 1_555 N
C2 C3 1.40907(13) . 1_555 N
C2 C1 1.49618(13) . 1_555 N
C5 F1 2.34941(21) . 1_555 N
C5 C6 1.42803(12) . 1_555 N
C5 C4 1.37402(11) . 1_555 N
C5 S2 1.73862(27) . 1_555 N
S2 S1 2.10024(18) . 1_555 N
S2 C5 1.73862(27) . 1_555 N
S3 S4 2.10230(30) . 1_555 N
S3 C3 1.73563(14) . 1_555 N
C1 O1 1.21100(11) . 1_555 N
C1 C6 1.49126(24) . 1_555 N
C1 C2 1.49618(13) . 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 10757.51953 .
0.0 0.0 10690.21191 .
0.0 0.0 10623.64063 .
0.0 0.0 10557.79980 .
0.0 0.0 10492.68359 .
0.0 0.0 10428.29004 .
0.0 0.0 10364.61328 .
0.0 0.0 10301.64551 .
0.0 0.0 10239.38574 .
0.0 0.0 10177.82715 .
0.0 0.0 10116.96582 .
0.0 0.0 10056.79688 .
0.0 0.0 9997.31641 .
0.0 0.0 9938.51758 .
0.0 0.0 9880.39746 .
0.0 0.0 9822.95020 .
0.0 0.0 9766.17285 .
0.0 0.0 9710.05957 .
0.0 0.0 9654.60352 .
0.0 0.0 9599.80469 .
0.0 0.0 9545.65527 .
0.0 0.0 9492.15332 .
0.0 0.0 9439.29199 .
0.0 0.0 9387.06836 .
0.0 0.0 9335.47754 .
0.0 0.0 9284.51367 .
0.0 0.0 9234.17285 .
0.0 0.0 9184.45313 .
0.0 0.0 9135.34863 .
0.0 0.0 9086.85352 .
0.0 0.0 9038.96680 .
0.0 0.0 8991.67871 .
0.0 0.0 8944.99121 .
0.0 0.0 8898.89551 .
0.0 0.0 8853.39063 .
0.0 0.0 8808.46973 .
0.0 0.0 8764.13184 .
0.0 0.0 8720.36914 .
0.0 0.0 8677.17969 .
0.0 0.0 8634.55859 .
0.0 0.0 8592.50195 .
0.0 0.0 8551.00391 .
0.0 0.0 8510.06445 .
0.0 0.0 8469.67773 .
0.0 0.0 8429.83789 .
0.0 0.0 8390.54199 .
0.0 0.0 8351.78809 .
0.0 0.0 8313.56934 .
0.0 0.0 8275.88379 .
0.0 0.0 8238.72559 .
0.0 0.0 8202.09277 .
0.0 0.0 8165.98096 .
0.0 0.0 8130.38623 .
0.0 0.0 8095.30469 .
0.0 0.0 8060.73291 .
0.0 0.0 8026.66504 .
0.0 0.0 7993.09961 .
0.0 0.0 7960.03271 .
0.0 0.0 7927.46045 .
0.0 0.0 7895.37891 .
0.0 0.0 7863.78369 .
0.0 0.0 7832.67139 .
0.0 0.0 7802.04053 .
0.0 0.0 7771.88428 .
0.0 0.0 7742.20020 .
0.0 0.0 7712.98584 .
0.0 0.0 7684.23633 .
0.0 0.0 7655.94922 .
0.0 0.0 7628.12012 .
0.0 0.0 7600.74463 .
0.0 0.0 7573.82227 .
0.0 0.0 7547.34668 .
0.0 0.0 7521.31543 .
0.0 0.0 7495.72510 .
0.0 0.0 7470.57227 .
0.0 0.0 7445.85400 .
0.0 0.0 7421.56641 .
0.0 0.0 7397.70605 .
2572.0 0.0 7374.27002 .
2573.0 0.0 7351.25439 .
2609.0 0.0 7328.65625 .
2637.0 0.0 7306.47266 .
2671.0 0.0 7284.70020 .
2693.0 0.0 7263.33447 .
2728.0 0.0 7242.37402 .
2772.0 0.0 7221.81494 .
2806.0 0.0 7201.65332 .
2844.0 0.0 7181.88770 .
2872.0 0.0 7162.51172 .
2890.0 0.0 7143.52588 .
2926.0 0.0 7124.92578 .
2979.0 0.0 7106.70801 .
3015.0 0.0 7088.86914 .
3042.0 0.0 7071.40771 .
3083.0 0.0 7054.31787 .
3119.0 0.0 7037.60010 .
3164.0 0.0 7021.24707 .
3200.0 0.0 7005.26025 .
3229.0 0.0 6989.63428 .
3263.0 0.0 6974.36670 .
3312.0 0.0 6959.45410 .
3349.0 0.0 6944.89453 .
3390.0 0.0 6930.68408 .
3422.0 0.0 6916.81982 .
3472.0 0.0 6903.29932 .
3497.0 0.0 6890.12061 .
3528.0 0.0 6877.28027 .
3559.0 0.0 6864.77441 .
3612.0 0.0 6852.60156 .
3650.0 0.0 6840.75781 .
3679.0 0.0 6829.24023 .
3700.0 0.0 6818.04834 .
3736.0 0.0 6807.17773 .
3775.0 0.0 6796.62451 .
3803.0 0.0 6786.38770 .
3848.0 0.0 6776.46582 .
3886.0 0.0 6766.85303 .
3922.0 0.0 6757.54883 .
3955.0 0.0 6748.55029 .
4007.0 0.0 6739.85254 .
4034.0 0.0 6731.45703 .
4079.0 0.0 6723.35840 .
4113.0 0.0 6715.55420 .
4148.0 0.0 6708.04346 .
4192.0 0.0 6700.82129 .
4240.0 0.0 6693.88721 .
4277.0 0.0 6687.23682 .
4317.0 0.0 6680.86963 .
4369.0 0.0 6674.78223 .
4417.0 0.0 6668.97217 .
4457.0 0.0 6663.43701 .
4492.0 0.0 6658.17432 .
4542.0 0.0 6653.18164 .
4566.0 0.0 6648.45508 .
4610.0 0.0 6643.99512 .
4652.0 0.0 6639.79785 .
4687.0 0.0 6635.86084 .
4724.0 0.0 6632.18213 .
4766.0 0.0 6628.75879 .
4813.0 0.0 6625.58936 .
4845.0 0.0 6622.67090 .
4871.0 0.0 6620.00146 .
4923.0 0.0 6617.57764 .
4976.0 0.0 6615.39893 .
5012.0 0.0 6613.46240 .
5036.0 0.0 6611.76563 .
5069.0 0.0 6610.30664 .
5115.0 0.0 6609.08252 .
5141.0 0.0 6608.09180 .
5182.0 0.0 6607.33105 .
5221.0 0.0 6606.80029 .
5252.0 0.0 6606.49658 .
5287.0 0.0 6606.41699 .
5316.0 0.0 6606.56006 .
5358.0 0.0 6606.92334 .
5385.0 0.0 6607.50488 .
5401.0 0.0 6608.30127 .
5423.0 0.0 6609.31299 .
5471.0 0.0 6610.53662 .
5497.0 0.0 6611.97070 .
5534.0 0.0 6613.61230 .
5578.0 0.0 6615.46045 .
5600.0 0.0 6617.51172 .
5615.0 0.0 6619.76563 .
5649.0 0.0 6622.21875 .
5678.0 0.0 6624.86914 .
5692.0 0.0 6627.71729 .
5721.0 0.0 6630.75879 .
5742.0 0.0 6633.99316 .
5769.0 0.0 6637.41748 .
5806.0 0.0 6641.03027 .
5823.0 0.0 6644.82910 .
5842.0 0.0 6648.81348 .
5855.0 0.0 6652.97900 .
5890.0 0.0 6657.32617 .
5907.0 0.0 6661.85352 .
5919.0 0.0 6666.55713 .
5936.0 0.0 6671.43652 .
5963.0 0.0 6676.49023 .
5980.0 0.0 6681.71484 .
5996.0 0.0 6687.10889 .
6007.0 0.0 6692.67236 .
6056.0 0.0 6698.40283 .
6077.0 0.0 6704.29785 .
6086.0 0.0 6710.35596 .
6116.0 0.0 6716.57520 .
6144.0 0.0 6722.95459 .
6142.0 0.0 6729.49121 .
6147.0 0.0 6736.18555 .
6162.0 0.0 6743.03271 .
6192.0 0.0 6750.03418 .
6198.0 0.0 6757.18701 .
6221.0 0.0 6764.48975 .
6256.0 0.0 6771.94043 .
6277.0 0.0 6779.53809 .
6302.0 0.0 6787.28027 .
6317.0 0.0 6795.16455 .
6321.0 0.0 6803.19189 .
6345.0 0.0 6811.35938 .
6362.0 0.0 6819.66602 .
6405.0 0.0 6828.10938 .
6418.0 0.0 6836.68848 .
6432.0 0.0 6845.40137 .
6453.0 0.0 6854.24609 .
6476.0 0.0 6863.22266 .
6512.0 0.0 6872.32861 .
6570.0 0.0 6881.56348 .
6640.0 0.0 6890.92432 .
6708.0 0.0 6900.41064 .
6728.0 0.0 6910.02100 .
6715.0 0.0 6919.75195 .
6670.0 0.0 6929.60547 .
6629.0 0.0 6939.57813 .
6634.0 0.0 6949.66895 .
6639.0 0.0 6959.87646 .
6660.0 0.0 6970.19971 .
6674.0 0.0 6980.63623 .
6715.0 0.0 6991.18604 .
6739.0 0.0 7001.84668 .
6764.0 0.0 7012.61572 .
6777.0 0.0 7023.49512 .
6786.0 0.0 7034.48145 .
6803.0 0.0 7045.57373 .
6837.0 0.0 7056.77100 .
6858.0 0.0 7068.07129 .
6882.0 0.0 7079.47412 .
6887.0 0.0 7090.97607 .
6908.0 0.0 7102.57910 .
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11579.0 . . .
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11425.0 . . .
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11336.0 . . .
11257.0 . . .
11257.0 . . .
11267.0 . . .
11186.0 . . .
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11086.0 . . .
11076.0 . . .
10975.0 . . .
10938.0 . . .
10923.0 . . .
10929.0 . . .
10810.0 . . .
10767.0 . . .
10762.0 . . .
10779.0 . . .
10647.0 . . .
10591.0 . . .
10601.0 . . .
10601.0 . . .
10445.0 . . .
10413.0 . . .
10426.0 . . .
10430.0 . . .
10285.0 . . .
10229.0 . . .
10236.0 . . .
10218.0 . . .
10075.0 . . .
10020.0 . . .
10038.0 . . .
10009.0 . . .
9891.0 . . .
9864.0 . . .
9888.0 . . .
9798.0 . . .
9714.0 . . .
9673.0 . . .
9705.0 . . .
9576.0 . . .
9503.0 . . .
9481.0 . . .
9489.0 . . .
9382.0 . . .
9323.0 . . .
9308.0 . . .
9317.0 . . .
9188.0 . . .
9197.0 . . .
9288.0 . . .
9297.0 . . .
9167.0 . . .
9145.0 . . .
9202.0 . . .
9138.0 . . .
9043.0 . . .
9043.0 . . .
9096.0 . . .
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8889.0 . . .
8920.0 . . .
8981.0 . . .
8825.0 . . .
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8856.0 . . .
8849.0 . . .
8730.0 . . .
8728.0 . . .
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8739.0 . . .
8633.0 . . .
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8707.0 . . .
8594.0 . . .
8517.0 . . .
8519.0 . . .
8575.0 . . .
8433.0 . . .
8410.0 . . .
8472.0 . . .
8484.0 . . .
8346.0 . . .
8368.0 . . .
8466.0 . . .
8364.0 . . .
8238.0 . . .
8273.0 . . .
8347.0 . . .
8157.0 . . .
8129.0 . . .
8194.0 . . .
8179.0 . . .
7984.0 . . .
8016.0 . . .
8132.0 . . .
8007.0 . . .
7909.0 . . .
7959.0 . . .
8009.0 . . .
7854.0 . . .
7863.0 . . .
7924.0 . . .
7855.0 . . .
7727.0 . . .
7755.0 . . .
7817.0 . . .
7651.0 . . .
7637.0 . . .
7743.0 . . .
7727.0 . . .
7544.0 . . .
7567.0 . . .
7621.0 . . .
7533.0 . . .
7466.0 . . .
7505.0 . . .
7492.0 . . .
7350.0 . . .
7362.0 . . .
7418.0 . . .
7383.0 . . .
7268.0 . . .
7303.0 . . .
7355.0 . . .
7304.0 . . .
7268.0 . . .
7267.0 . . .
7249.0 . . .
7124.0 . . .
7114.0 . . .
7145.0 . . .
7102.0 . . .
7043.0 . . .
7038.0 . . .
7073.0 . . .
6984.0 . . .
6961.0 . . .
6938.0 . . .
6932.0 . . .
6853.0 . . .
6850.0 . . .
6855.0 . . .
6813.0 . . .
6804.0 . . .
6772.0 . . .
6780.0 . . .
6688.0 . . .
6660.0 . . .
6673.0 . . .
6638.0 . . .
6618.0 . . .
6599.0 . . .
6602.0 . . .
6573.0 . . .
6471.0 . . .
6432.0 . . .
6458.0 . . .
6413.0 . . .
6394.0 . . .
6383.0 . . .
6341.0 . . .
6281.0 . . .
6226.0 . . .
6263.0 . . .
6231.0 . . .
6138.0 . . .
6114.0 . . .
6153.0 . . .
6120.0 . . .
6094.0 . . .
6050.0 . . .
6044.0 . . .
5981.0 . . .
5965.0 . . .
5943.0 . . .
5921.0 . . .
5920.0 . . .
5832.0 . . .
5802.0 . . .
5757.0 . . .
5716.0 . . .
5715.0 . . .
5750.0 . . .
5725.0 . . .
5713.0 . . .
5634.0 . . .
5545.0 . . .
5514.0 . . .
5465.0 . . .
5497.0 . . .
5440.0 . . .
5410.0 . . .
5402.0 . . .
5322.0 . . .
5302.0 . . .
5278.0 . . .
5172.0 . . .
5202.0 . . .
5132.0 . . .
5112.0 . . .
5117.0 . . .
5059.0 . . .
5042.0 . . .
5017.0 . . .
4953.0 . . .
4956.0 . . .
4925.0 . . .
4844.0 . . .
4841.0 . . .
4697.0 . . .
4670.0 . . .
4633.0 . . .
4512.0 . . .
4572.0 . . .
4477.0 . . .
4365.0 . . .
4384.0 . . .
4249.0 . . .
4171.0 . . .
4126.0 . . .
3941.0 . . .
3848.0 . . .
3830.0 . . .
3530.0 . . .
3443.0 . . .
3164.0 . . .
2801.0 . . .
2731.0 . . .
2317.0 . . .
1922.0 . . .
2042.0 . . .
4316.0 . . .
5249.0 . . .
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 54.112 11.343 180.00 4.58073 0.12
1 1 1 o 912.380 411.032 175.92 4.38770 5.62
0 0 4 o 7143.429 6339.866 -137.35 3.81893 0.92
1 1 2 o 5854.368 5579.056 -81.03 3.92839 26.86
0 2 0 o 7434.696 7098.896 0.00 3.80015 10.56
1 1 3 o 0.000 76.067 111.34 3.40549 0.00
0 2 1 o 140.752 110.781 47.78 3.68775 0.45
0 2 2 o 1234.517 718.329 97.30 3.40230 2.42
1 1 4 o 5435.045 4783.694 -90.28 2.93326 11.10
0 2 3 o 8693.256 7303.644 -71.99 3.04550 10.23
0 0 6 o 310.285 269.910 42.03 2.54595 0.02
0 2 4 o 949.017 787.765 94.59 2.69373 2.08
1 1 5 o 3506.206 3049.412 -112.04 2.54169 7.99
2 0 0 o 143348.23 141559.22 0.00 2.87026 100.00
2 0 2 o 20.760 17.218 -88.95 2.68681 0.06
0 2 5 o 762.016 770.073 90.44 2.38107 1.19
1 1 6 o 21457.656 21316.064 -95.11 2.22533 33.65
2 0 4 o 4408.751 4272.094 -135.35 2.29446 11.25
2 2 1 o 54.463 59.687 61.80 2.26505 0.06
1 3 0 o 7639.516 7398.738 180.00 2.31776 3.38
1 3 1 o 0.000 4368.803 -48.13 2.29153 0.00
2 2 0 o 4875.247 4764.670 0.00 2.29037 2.69
1 3 2 o 18121.006 17790.359 136.47 2.21789 12.31
2 2 2 o 492.593 490.805 92.92 2.19385 0.76
0 2 6 o 2928.148 2482.316 88.47 2.11514 1.88
2 2 3 o 6724.439 4986.672 -71.48 2.08879 13.03
1 1 7 o 2424.027 1892.042 -120.13 1.97010 3.64
0 0 8 o 21123.367 19617.967 175.54 1.90946 0.68
1 3 3 o 1671.155 1490.035 40.92 2.10950 3.02
1 3 4 o 537.292 332.342 4.09 1.98139 0.41
2 2 4 o 706.038 640.619 97.02 1.96420 0.81
2 0 6 o 162.352 156.174 54.87 1.90464 1.98
0 2 7 o 7696.971 7846.597 -158.22 1.89241 2.62
1 1 8 o 138.809 139.554 33.89 1.76247 0.24
1 3 5 o 3336.832 3206.715 -161.37 1.84652 0.39
2 2 5 o 0.000 485.660 90.95 1.83258 0.00
0 4 1 o 632.770 748.961 146.82 1.88554 0.46
0 4 0 o 3238.256 3301.619 180.00 1.90008 1.15
0 2 8 o 530.566 523.605 92.34 1.70619 0.24
3 1 0 o 0.000 44.967 180.00 1.85560 0.00
2 2 6 o 0.000 1993.920 88.67 1.70274 0.00
0 4 2 o 3708.932 3635.233 73.43 1.84388 2.97
3 1 1 o 0.000 31.645 -168.58 1.84206 0.00
3 1 2 o 2793.161 2896.583 -78.00 1.80315 2.34
1 3 6 o 2522.337 2271.035 -26.40 1.71391 0.97
1 1 9 o 2576.602 2490.004 156.24 1.59156 4.84
0 4 3 o 111.379 173.029 -76.19 1.78017 0.09
3 1 3 o 46.797 43.845 107.07 1.74344 0.11
0 0 10 o 3446.707 2931.233 -154.19 1.52757 0.07
3 1 4 o 2933.636 2764.053 -89.38 1.66901 2.13
0 4 4 o 14667.768 15032.742 101.54 1.70115 7.21
2 0 8 o 16563.230 15943.778 175.20 1.58980 8.25
2 2 7 o 7207.677 6527.432 -158.43 1.57992 0.83
1 3 7 o 469.721 452.890 -49.08 1.58883 0.30
0 2 9 o 1571.557 1419.929 -146.79 1.54975 1.01
0 4 5 o 1344.873 1221.371 149.94 1.61348 0.36
3 1 5 o 1996.270 1916.406 -112.39 1.58598 0.89
0 4 6 o 5056.960 4466.388 95.89 1.52275 1.49
1 1 10 o 4212.653 4049.979 83.96 1.44912 7.91
2 4 1 o 701.052 603.372 148.25 1.57592 0.50
1 3 8 o 1499.516 1331.965 10.13 1.47375 0.87
3 1 6 o 13917.992 12938.662 -96.95 1.49957 8.59
2 2 8 o 451.327 428.817 98.88 1.46663 0.23
2 4 0 o 2863.790 2794.192 180.00 1.58437 1.03
2 4 2 o 3012.155 2921.332 74.43 1.55135 2.13
2 4 3 o 181.083 147.499 -79.28 1.51283 0.10
0 2 10 o 1298.484 1235.981 -129.56 1.41735 1.02
3 3 1 o 2984.933 2629.006 -46.92 1.51934 1.51
3 3 0 o 5724.363 5089.408 180.00 1.52691 1.41
3 1 7 o 0.000 1118.531 -121.28 1.41363 0.00
3 3 2 o 11059.347 10865.313 138.71 1.49728 6.16
2 0 10 o 0.000 2532.359 -154.39 1.34849 0.00
2 4 4 o 13330.090 13000.533 100.49 1.46343 3.50
3 3 3 o 823.978 806.563 45.87 1.46257 0.57
0 4 7 o 567.457 595.964 176.16 1.43300 0.26
1 3 9 o 2762.306 2778.946 139.24 1.36938 1.23
2 2 9 o 1113.796 1195.708 -147.69 1.36367 0.71
3 3 4 o 173.433 165.467 6.68 1.41779 0.15
1 1 11 o 1124.384 1122.555 89.44 1.32897 1.99
2 4 5 o 1080.685 970.395 147.57 1.40649 0.82
1 5 0 o 3237.403 3136.210 180.00 1.46942 2.28
1 5 2 o 0.000 7071.205 162.36 1.44296 0.00
3 1 8 o 0.000 115.109 14.35 1.33074 0.00
1 5 1 o 475.752 470.850 -156.24 1.46267 0.40
1 5 3 o 0.000 68.060 64.76 1.41181 0.00
0 4 8 o 5307.340 5270.468 19.40 1.34686 2.92
2 4 6 o 3851.672 3826.820 95.75 1.34517 9.94
3 3 5 o 2049.048 2222.752 -156.30 1.36583 1.67
4 0 2 o 121.676 118.430 -17.34 1.41045 0.56
1 5 4 o 2466.288 2434.201 -76.39 1.37140 0.10
4 0 0 o 54342.46 57352.98 0.00 1.43513 9.52
1 5 5 o 2027.282 1968.450 77.17 1.32421 0.09
4 0 4 o 2418.588 2407.422 -125.13 1.34340 1.84
4 2 2 o 400.628 390.045 83.83 1.32231 0.26
4 2 1 o 0.000 49.313 110.80 1.33742 0.00
4 2 0 o 0.000 2442.933 0.00 1.34258 0.00