#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:08:03 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1196 $
#$URL: svn://localhost/testcod/cif/4/10/00/4100006.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_4100006
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             2015-03-11T14:25
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-03-11T14:25  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                   5.52240(9)
_cell_length_b                   7.5058(20)
_cell_length_c                   15.155(24)
_cell_measurement_temperature    293(2)
_cell_volume                     628.2(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 8.9 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/019/FBBO_RT_19b2_flat_shift.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        28.24105
_pd_proc_2theta_range_min        1.01105
_pd_proc_info_datetime           2015-03-11T14:25:31
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    15990.7     2:    7700.89     3:   -853.627     4:   -94.2240    
;
_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)   = 8235.280 #2(GV)   = ******** #3(GW)   =   75.977
 #4(LX)   =    0.000 #5(LY)   =   26.381 #6(trns) =    1.566
 #7(asym) =  -0.1180 #8(shft) =   0.0005 #9(GP)   =    0.000
 #10(stec)=   622.71 #11(ptec)=    25.25 #12(sfec)=     0.00
 #13(L11) =    0.003 #14(L22) =    0.037 #15(L33) =    0.051
 #16(L12) =   -0.090 #17(L13) =   -0.028 #18(L23) =   -0.083
 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        0.0056
_pd_proc_ls_prof_wR_expected     0.0077
_pd_proc_ls_prof_wR_factor       0.0093
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.18404
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.322
_reflns_d_resolution_low         4.448
_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             89
_cod_data_source_file            ja5b08254_si_007.cif
_cod_data_source_block           2(R=F)_at_8.9GPa
_cod_original_cell_volume        628.2(9)
_cod_database_code               4100006
_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 1.16436 0.91579 1.0 Uiso 0.00032 4
S S4 0.0 0.49898 0.54623 1.0 Uiso 0.00032 4
F F1 0.0 0.52192 0.86433 1.0 Uiso 0.00032 4
O O1 0.0 1.07119 0.62497 1.0 Uiso 0.00032 4
N N1 0.0 1.1433 0.80794 1.0 Uiso 0.00032 4
N N2 0.0 0.71291 0.56711 1.0 Uiso 0.00032 4
C C6 0.0 0.97942 0.77664 1.0 Uiso 0.00032 4
C C3 0.0 0.6183 0.71697 1.0 Uiso 0.00032 4
C C4 0.0 0.6596 0.80641 1.0 Uiso 0.00032 4
C C2 0.0 0.75588 0.65265 1.0 Uiso 0.00032 4
C C5 0.0 0.83285 0.83786 1.0 Uiso 0.00032 4
S S2 0.0 0.89083 0.94983 1.0 Uiso 0.00032 4
S S3 0.0 0.3996 0.67706 1.0 Uiso 0.00032 4
C C1 0.0 0.94986 0.67858 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 98.581(30) 1_555 . 1_555 N
N2 S4 S3 99.47(5) 1_555 . 1_555 N
S1 N1 C6 116.612(22) 1_555 . 1_555 N
S4 N2 C2 115.119(4) 1_555 . 1_555 N
N1 C6 C5 118.77(8) 1_555 . 1_555 N
N1 C6 C1 119.580(17) 1_555 . 1_555 N
C5 C6 C1 121.65(6) 1_555 . 1_555 N
C4 C3 C2 120.47(7) 1_555 . 1_555 N
C4 C3 S3 123.109(10) 1_555 . 1_555 N
C2 C3 S3 116.42(8) 1_555 . 1_555 N
F1 C4 C3 117.46(6) 1_555 . 1_555 N
F1 C4 C5 119.53(7) 1_555 . 1_555 N
C3 C4 C5 123.011(10) 1_555 . 1_555 N
N2 C2 C3 119.38(7) 1_555 . 1_555 N
N2 C2 C1 119.0754(16) 1_555 . 1_555 N
C3 C2 C1 121.55(7) 1_555 . 1_555 N
C6 C5 C4 119.73(7) 1_555 . 1_555 N
C6 C5 S2 115.76(7) 1_555 . 1_555 N
C4 C5 S2 124.513(7) 1_555 . 1_555 N
S1 S2 C5 90.28(4) 1_555 . 1_555 N
S4 S3 C3 89.61(6) 1_555 . 1_555 N
O1 C1 C6 123.25(6) 1_555 . 1_555 N
O1 C1 C2 123.16(7) 1_555 . 1_555 N
C6 C1 C2 113.596(10) 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 1.6421(26) . 1_555 N
S1 N2 2.4714(33) . 3_575 N
S1 C6 2.5247(28) . 1_555 N
S1 S2 2.1169(6) . 1_555 N
S4 F1 2.761(4) . 3_564 N
S4 N2 1.6366(4) . 1_555 N
S4 C2 2.5138(17) . 1_555 N
S4 S3 2.1184(29) . 1_555 N
F1 S4 2.761(4) . 3_565 N
F1 C3 2.3475(33) . 1_555 N
F1 C4 1.3559(9) . 1_555 N
F1 C5 2.3680(6) . 1_555 N
O1 C1 1.2204(9) . 1_555 N
N1 S1 1.6421(26) . 1_555 N
N1 C6 1.3183(4) . 1_555 N
N2 S1 2.4713(33) . 3_574 N
N2 S4 1.6366(4) . 1_555 N
N2 C2 1.3359(20) . 1_555 N
C6 S1 2.5247(28) . 1_555 N
C6 N1 1.3183(4) . 1_555 N
C6 C5 1.4391(10) . 1_555 N
C6 C1 1.5026(23) . 1_555 N
C3 F1 2.3475(33) . 1_555 N
C3 C4 1.3905(21) . 1_555 N
C3 C2 1.4201(11) . 1_555 N
C3 S3 1.7494(5) . 1_555 N
C4 F1 1.3559(9) . 1_555 N
C4 C3 1.3905(21) . 1_555 N
C4 C5 1.3850(4) . 1_555 N
C2 S4 2.5138(17) . 1_555 N
C2 N2 1.3359(20) . 1_555 N
C2 C3 1.4201(11) . 1_555 N
C2 C1 1.5081(4) . 1_555 N
C5 F1 2.3680(6) . 1_555 N
C5 C6 1.4391(10) . 1_555 N
C5 C4 1.3850(4) . 1_555 N
C5 S2 1.7518(26) . 1_555 N
S2 S1 2.1169(6) . 1_555 N
S2 C5 1.7518(26) . 1_555 N
S3 S4 2.1184(29) . 1_555 N
S3 C3 1.7494(5) . 1_555 N
C1 O1 1.2204(9) . 1_555 N
C1 C6 1.5026(23) . 1_555 N
C1 C2 1.5081(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 3032.29858 .
0.0 0.0 3047.39771 .
0.0 0.0 3062.49634 .
0.0 0.0 3077.59351 .
0.0 0.0 3092.69141 .
0.0 0.0 3107.78906 .
0.0 0.0 3122.88623 .
0.0 0.0 3137.98291 .
0.0 0.0 3153.07910 .
0.0 0.0 3168.17505 .
0.0 0.0 3183.27051 .
0.0 0.0 3198.36450 .
0.0 0.0 3213.45923 .
0.0 0.0 3228.55322 .
0.0 0.0 3243.64697 .
0.0 0.0 3258.74023 .
0.0 0.0 3273.83301 .
0.0 0.0 3288.92529 .
0.0 0.0 3304.01587 .
0.0 0.0 3319.10718 .
0.0 0.0 3334.19824 .
0.0 0.0 3349.28833 .
0.0 0.0 3364.37842 .
0.0 0.0 3379.46753 .
0.0 0.0 3394.55640 .
0.0 0.0 3409.64478 .
0.0 0.0 3424.73145 .
0.0 0.0 3439.81860 .
0.0 0.0 3454.90503 .
0.0 0.0 3469.99121 .
0.0 0.0 3485.07666 .
0.0 0.0 3500.16187 .
0.0 0.0 3515.24634 .
0.0 0.0 3530.33008 .
0.0 0.0 3545.41211 .
0.0 0.0 3560.49487 .
0.0 0.0 3575.57690 .
0.0 0.0 3590.65820 .
0.0 0.0 3605.73901 .
0.0 0.0 3620.81934 .
0.0 0.0 3635.89868 .
0.0 0.0 3650.97681 .
0.0 0.0 3666.05493 .
0.0 0.0 3681.13257 .
0.0 0.0 3696.20972 .
0.0 0.0 3711.28613 .
0.0 0.0 3726.36182 .
0.0 0.0 3741.43677 .
0.0 0.0 3756.51123 .
0.0 0.0 3771.58374 .
0.0 0.0 3786.65674 .
0.0 0.0 3801.72900 .
0.0 0.0 3816.80054 .
0.0 0.0 3831.87134 .
0.0 0.0 3846.94165 .
0.0 0.0 3862.01099 .
0.0 0.0 3877.07837 .
0.0 0.0 3892.14648 .
0.0 0.0 3907.21362 .
0.0 0.0 3922.28003 .
0.0 0.0 3937.34570 .
0.0 0.0 3952.41064 .
0.0 0.0 3967.47485 .
0.0 0.0 3982.53833 .
0.0 0.0 3997.59961 .
0.0 0.0 4012.66138 .
0.0 0.0 4027.72241 .
0.0 0.0 4042.78271 .
0.0 0.0 4057.84204 .
0.0 0.0 4072.90063 .
0.0 0.0 4087.95850 .
0.0 0.0 4103.01514 .
0.0 0.0 4118.07031 .
0.0 0.0 4133.12549 .
0.0 0.0 4148.18018 .
0.0 0.0 4163.23340 .
0.0 0.0 4178.28613 .
0.0 0.0 4193.33789 .
2384.0 0.0 4208.38867 .
2394.0 0.0 4223.43750 .
2402.0 0.0 4238.48682 .
2431.0 0.0 4253.53516 .
2457.0 0.0 4268.58252 .
2488.0 0.0 4283.62891 .
2514.0 0.0 4298.67432 .
2556.0 0.0 4313.71924 .
2577.0 0.0 4328.76270 .
2600.0 0.0 4343.80566 .
2626.0 0.0 4358.84619 .
2666.0 0.0 4373.88672 .
2705.0 0.0 4388.92676 .
2732.0 0.0 4403.96582 .
2759.0 0.0 4419.00391 .
2783.0 0.0 4434.04053 .
2824.0 0.0 4449.07666 .
2860.0 0.0 4464.11182 .
2913.0 0.0 4479.14453 .
2948.0 0.0 4494.17773 .
2982.0 0.0 4509.20947 .
3002.0 0.0 4524.24072 .
3043.0 0.0 4539.27051 .
3068.0 0.0 4554.29932 .
3086.0 0.0 4569.32715 .
3114.0 0.0 4584.35303 .
3160.0 0.0 4599.37891 .
3194.0 0.0 4614.40332 .
3228.0 0.0 4629.42725 .
3271.0 0.0 4644.44971 .
3308.0 0.0 4659.47119 .
3335.0 0.0 4674.49170 .
3357.0 0.0 4689.50977 .
3397.0 0.0 4704.52832 .
3447.0 0.0 4719.54541 .
3464.0 0.0 4734.56152 .
3496.0 0.0 4749.57666 .
3540.0 0.0 4764.59033 .
3592.0 0.0 4779.60303 .
3631.0 0.0 4794.61475 .
3655.0 0.0 4809.62500 .
3686.0 0.0 4824.63330 .
3714.0 0.0 4839.64111 .
3754.0 0.0 4854.64795 .
3801.0 0.0 4869.65381 .
3831.0 0.0 4884.65869 .
3864.0 0.0 4899.66211 .
3904.0 0.0 4914.66406 .
3920.0 0.0 4929.66406 .
3956.0 0.0 4944.66406 .
3996.0 0.0 4959.66260 .
4048.0 0.0 4974.66016 .
4084.0 0.0 4989.65625 .
4113.0 0.0 5004.65137 .
4151.0 0.0 5019.64502 .
4173.0 0.0 5034.63623 .
4218.0 0.0 5049.62744 .
4268.0 0.0 5064.61768 .
4300.0 0.0 5079.60645 .
4342.0 0.0 5094.59375 .
4385.0 0.0 5109.58008 .
4435.0 0.0 5124.56494 .
4468.0 0.0 5139.54834 .
4499.0 0.0 5154.53076 .
4540.0 0.0 5169.51074 .
4563.0 0.0 5184.49072 .
4600.0 0.0 5199.46875 .
4638.0 0.0 5214.44580 .
4665.0 0.0 5229.42188 .
4704.0 0.0 5244.39600 .
4732.0 0.0 5259.36914 .
4764.0 0.0 5274.33984 .
4793.0 0.0 5289.31006 .
4821.0 0.0 5304.27930 .
4861.0 0.0 5319.24658 .
4888.0 0.0 5334.21289 .
4931.0 0.0 5349.17822 .
4950.0 0.0 5364.14160 .
4981.0 0.0 5379.10254 .
5024.0 0.0 5394.06348 .
5050.0 0.0 5409.02246 .
5067.0 0.0 5423.98047 .
5094.0 0.0 5438.93701 .
5129.0 0.0 5453.89209 .
5156.0 0.0 5468.84570 .
5172.0 0.0 5483.79785 .
5202.0 0.0 5498.74854 .
5235.0 0.0 5513.69678 .
5261.0 0.0 5528.64453 .
5288.0 0.0 5543.59082 .
5299.0 0.0 5558.53564 .
5314.0 0.0 5573.47900 .
5316.0 0.0 5588.42090 .
5326.0 0.0 5603.36133 .
5359.0 0.0 5618.30029 .
5379.0 0.0 5633.23682 .
5416.0 0.0 5648.17285 .
5450.0 0.0 5663.10693 .
5455.0 0.0 5678.04004 .
5471.0 0.0 5692.97119 .
5490.0 0.0 5707.90088 .
5504.0 0.0 5722.82910 .
5513.0 0.0 5737.75488 .
5522.0 0.0 5752.68018 .
5540.0 0.0 5767.60352 .
5571.0 0.0 5782.52539 .
5613.0 0.0 5797.44580 .
5623.0 0.0 5812.36475 .
5646.0 0.0 5827.28223 .
5638.0 0.0 5842.19678 .
5656.0 0.0 5857.11182 .
5679.0 0.0 5872.02295 .
5722.0 0.0 5886.93408 .
5743.0 0.0 5901.84326 .
5759.0 0.0 5916.75049 .
5783.0 0.0 5931.65674 .
5791.0 0.0 5946.56055 .
5799.0 0.0 5961.46338 .
5804.0 0.0 5976.36328 .
5824.0 0.0 5991.26270 .
5851.0 0.0 6006.16016 .
5860.0 0.0 6021.05615 .
5896.0 0.0 6035.95020 .
5912.0 0.0 6050.84277 .
5924.0 0.0 6065.73389 .
5944.0 0.0 6080.62207 .
5954.0 0.0 6095.50928 .
5971.0 0.0 6110.39502 .
5985.0 0.0 6125.27881 .
5997.0 0.0 6140.16113 .
6009.0 0.0 6155.04199 .
6031.0 0.0 6169.92090 .
6062.0 0.0 6184.79639 .
6101.0 0.0 6199.67188 .
6114.0 0.0 6214.54541 .
6155.0 0.0 6229.41699 .
6182.0 0.0 6244.28711 .
6177.0 0.0 6259.15527 .
6171.0 0.0 6274.02197 .
6167.0 0.0 6288.88623 .
6172.0 0.0 6303.74902 .
6188.0 0.0 6318.60889 .
6219.0 0.0 6333.46826 .
6252.0 0.0 6348.32568 .
6248.0 0.0 6363.18115 .
6267.0 0.0 6378.03467 .
6282.0 0.0 6392.88672 .
6302.0 0.0 6407.73633 .
6306.0 0.0 6422.58350 .
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7225.0 . . .
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6989.0 . . .
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7071.0 . . .
6986.0 . . .
6900.0 . . .
6946.0 . . .
6964.0 . . .
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6833.0 . . .
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6833.0 . . .
6749.0 . . .
6775.0 . . .
6826.0 . . .
6747.0 . . .
6690.0 . . .
6708.0 . . .
6699.0 . . .
6591.0 . . .
6598.0 . . .
6626.0 . . .
6602.0 . . .
6555.0 . . .
6537.0 . . .
6537.0 . . .
6457.0 . . .
6429.0 . . .
6391.0 . . .
6394.0 . . .
6306.0 . . .
6320.0 . . .
6330.0 . . .
6318.0 . . .
6236.0 . . .
6223.0 . . .
6239.0 . . .
6207.0 . . .
6189.0 . . .
6169.0 . . .
6157.0 . . .
6106.0 . . .
6062.0 . . .
6068.0 . . .
6023.0 . . .
5988.0 . . .
5971.0 . . .
5990.0 . . .
5874.0 . . .
5835.0 . . .
5830.0 . . .
5852.0 . . .
5833.0 . . .
5767.0 . . .
5770.0 . . .
5765.0 . . .
5753.0 . . .
5732.0 . . .
5652.0 . . .
5596.0 . . .
5587.0 . . .
5570.0 . . .
5513.0 . . .
5441.0 . . .
5436.0 . . .
5452.0 . . .
5451.0 . . .
5465.0 . . .
5417.0 . . .
5369.0 . . .
5342.0 . . .
5281.0 . . .
5240.0 . . .
5243.0 . . .
5220.0 . . .
5228.0 . . .
5188.0 . . .
5188.0 . . .
5152.0 . . .
5093.0 . . .
5116.0 . . .
5102.0 . . .
5068.0 . . .
5023.0 . . .
4977.0 . . .
4956.0 . . .
4947.0 . . .
4820.0 . . .
4769.0 . . .
4758.0 . . .
4751.0 . . .
4805.0 . . .
4731.0 . . .
4654.0 . . .
4663.0 . . .
4611.0 . . .
4616.0 . . .
4504.0 . . .
4397.0 . . .
4459.0 . . .
4361.0 . . .
4334.0 . . .
4304.0 . . .
4264.0 . . .
4278.0 . . .
4195.0 . . .
4077.0 . . .
4078.0 . . .
3950.0 . . .
3831.0 . . .
3824.0 . . .
3719.0 . . .
3629.0 . . .
3562.0 . . .
3296.0 . . .
3237.0 . . .
2983.0 . . .
2626.0 . . .
2574.0 . . .
2199.0 . . .
1722.0 . . .
1762.0 . . .
3719.0 . . .
4577.0 . . .
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 6421.432 5553.213 -144.74 3.78875 25.19
0 0 6 o 324.099 321.041 28.64 2.52583 0.57
0 0 8 o 17680.406 17531.844 154.98 1.89437 17.39
0 0 10 o 2643.540 2619.770 -176.87 1.51550 1.67
1 1 9 o 0.000 2874.725 147.88 1.57482 0.00
1 1 8 o 0.000 254.183 -53.47 1.74290 0.00
1 1 10 o 0.000 2446.749 63.08 1.43453 0.00
1 1 7 o 0.000 2879.499 -129.89 1.94667 0.00
0 2 10 o 2770.644 2714.023 -145.37 1.40525 3.01
1 1 6 o 22805.535 22610.580 -107.74 2.19643 56.55
0 2 9 o 1232.524 1223.963 -168.06 1.53633 1.86
0 2 8 o 174.859 167.674 53.37 1.69114 0.34
2 0 10 o 2276.004 2258.663 -177.19 1.32855 2.68
2 0 8 o 14187.774 14142.521 154.70 1.56209 45.33
1 1 5 o 2568.132 2602.868 -118.89 2.50478 17.33
0 2 7 o 8234.675 8257.154 -174.98 1.87532 17.51
0 2 6 o 2621.091 2536.047 63.29 2.09544 3.57
2 0 6 o 188.117 188.826 40.45 1.86370 0.86
0 2 5 o 0.000 757.910 78.36 2.35800 0.00
1 1 4 o 3875.934 3764.809 -97.71 2.88429 22.48
1 3 9 o 3194.134 3218.061 111.33 1.35430 7.49
2 2 9 o 1025.498 1029.260 -169.19 1.34251 1.92
2 0 4 o 0.000 3680.539 -142.23 2.23147 0.00
0 2 4 o 0.000 523.825 51.46 2.66629 0.00
2 2 8 o 115.707 113.890 66.15 1.44215 0.17
1 1 3 o 0.000 163.474 73.68 3.33841 0.00
1 3 8 o 1075.183 1063.013 -39.52 1.45679 2.29
0 2 3 o 7444.548 7346.161 -80.45 3.01255 11.91
1 3 7 o 80.082 80.325 -67.38 1.56963 0.14
2 2 7 o 6774.454 6744.754 -175.22 1.55135 2.76
2 2 6 o 0.000 1989.535 63.05 1.66920 0.00
0 4 8 o 0.000 3556.066 27.59 1.33314 0.00
1 3 6 o 2037.427 1943.760 -46.75 1.69203 3.39
3 1 7 o 1689.122 1689.104 -130.64 1.37855 3.16
0 2 2 o 1085.424 1147.846 80.53 3.36304 5.41
1 1 2 o 4595.363 4573.682 -85.32 3.83605 18.33
0 4 7 o 0.000 3022.012 135.63 1.41797 0.00
0 2 0 o 5595.196 5516.948 0.00 3.75290 18.36
2 0 2 o 0.000 40.795 -41.71 2.59433 0.00
2 2 5 o 0.000 466.548 79.25 1.79313 0.00
0 2 1 o 0.000 165.282 6.26 3.64287 0.00
0 4 6 o 4723.076 4706.663 95.86 1.50628 1.90
1 3 5 o 4152.125 4190.894 172.95 1.82152 11.97
1 1 0 o 13.012 6.133 180.00 4.44816 0.00
1 1 1 o 213.049 237.963 136.00 4.26811 1.77
3 1 6 o 13552.619 13447.587 -109.47 1.45926 36.15
1 3 4 o 1024.023 1006.846 -16.02 1.95289 5.31
3 1 5 o 1666.490 1656.724 -118.64 1.53990 4.51
2 2 4 o 406.945 422.051 56.53 1.91803 0.41
0 4 5 o 3319.854 3427.659 142.59 1.59545 4.31
1 3 3 o 868.861 796.004 88.65 2.07735 5.11
3 1 4 o 2118.413 2162.092 -96.58 1.61685 2.01
0 4 4 o 11810.625 10884.437 89.65 1.68152 14.78
2 2 3 o 5411.488 4948.738 -79.68 2.03553 14.92
2 4 6 o 4064.452 3967.189 95.74 1.32232 10.13
2 0 0 o 135577.61 135917.69 0.00 2.76120 100.00
0 4 3 o 0.000 912.913 -127.54 1.75902 0.00
1 3 2 o 14576.713 14598.416 133.89 2.18239 45.33
2 2 2 o 750.402 783.053 77.35 2.13405 1.56
3 1 3 o 0.000 93.413 69.34 1.68538 0.00
3 3 5 o 2928.029 2922.582 177.39 1.33190 3.10
2 4 5 o 2797.135 2814.787 140.92 1.38143 4.10
1 3 1 o 8241.593 8021.378 -71.20 2.25362 3.53
0 4 2 o 0.000 2490.261 56.87 1.82143 0.00
2 2 1 o 60.981 65.053 12.83 2.20051 0.03
0 4 1 o 2487.143 2269.866 -151.03 1.86223 1.17
2 4 4 o 9486.890 9369.054 88.85 1.43617 0.17
3 1 2 o 2446.467 2400.359 -81.74 1.74004 6.30
3 3 4 o 508.627 516.312 -15.25 1.38075 0.64
1 3 0 o 7535.287 7689.550 180.00 2.27896 0.24
2 2 0 o 3921.191 3675.529 0.00 2.22408 0.18
1 5 4 o 3547.091 3680.314 -100.72 1.35307 6.90
2 4 3 o 0.000 837.763 -129.04 1.48356 0.00
0 4 0 o 1391.608 1454.381 180.00 1.87645 1.14
3 1 1 o 23.974 22.870 87.51 1.77551 0.28
3 3 3 o 513.347 497.886 99.79 1.42270 0.48
1 5 3 o 534.376 510.574 163.42 1.39247 0.78
2 4 2 o 0.000 1964.617 57.67 1.52043 0.00
4 0 2 o 0.000 191.451 -17.08 1.35824 0.00
1 5 2 o 7351.261 7169.007 171.26 1.42283 10.41
3 3 2 o 8765.299 8758.969 136.20 1.45512 3.58
3 1 0 o 34.870 46.886 180.00 1.78782 0.30
2 4 1 o 1844.107 1881.666 -150.36 1.54392 0.49
1 5 1 o 1044.252 1047.721 -143.65 1.44202 2.02
3 3 1 o 4502.937 4656.200 -70.69 1.47567 0.48
2 4 0 o 1310.618 1235.290 180.00 1.55199 0.65
1 5 0 o 1183.808 1199.047 180.00 1.44859 1.35
4 0 0 o 51161.99 54343.33 0.00 1.38060 9.48
3 3 0 o 4438.576 5101.323 180.00 1.48272 0.09