#------------------------------------------------------------------------------
#$Date: 2025-08-20 16:06:16 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/26/4072667.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_4072667
loop_
_publ_author_name
'Dinnebier, Robert'
'Esbak, Hoda'
'Olbrich, Falk'
'Behrens, Ulrich'
_publ_section_title
;
 Structure Determination of Unsolvated Potassium, Rubidium, and Cesium
 Carbazolates
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2604
_journal_paper_doi               10.1021/om060927t
_journal_volume                  26
_journal_year                    2007
_chemical_compound_source        'laboratory preparation'
_chemical_formula_analytical     'C12 H8 K N'
_chemical_formula_moiety         'C12 H8 K N'
_chemical_formula_structural     '[K(NC12H8)]n'
_chemical_formula_sum            'C12 H8 K N'
_chemical_formula_weight         205.30
_chemical_melting_point          552.15
_chemical_name_common            'potassium carbazolate'
_chemical_name_systematic        ' potassium carbazolate'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             2006-02-15T11:59
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-02-15T11:59  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   25.0827(9)
_cell_length_b                   25.0827
_cell_length_c                   7.83554(24)
_cell_measurement_temperature    100
_cell_volume                     4269.2(2)
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 1998)'
_computing_structure_refinement  GSAS
_computing_structure_solution    'DASH structure solution package'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'StadiP, Stoe & Cie GmbH'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_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.
;
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_pd_block_id
2006-02-15T11:59|KCARBRV_NEW_RENAMED|R.E.D.|Stoe_Stadi-P
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_char_particle_morphology     'not determined'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        60.09
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        5610
_pd_meas_scan_method             step
_pd_phase_name                   'K-carbazolid T= 100 K'
_pd_prep_temperature             100
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        60.05699
_pd_proc_2theta_range_min        3.96699
_pd_proc_info_datetime           2006-02-15T11:59:43
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  4 terms.
 Cosine Fourier series
      1:    0.00000     2:    0.00000     3:    0.00000     4:    0.00000    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  16 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 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        0.0442
_pd_proc_ls_prof_wR_expected     0.0726
_pd_proc_ls_prof_wR_factor       0.0562
_pd_proc_number_of_points        5610
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.90
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_restraints     74
_refine_ls_R_Fsqd_factor         0.09915
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.06
_reflns_d_resolution_high        1.543
_reflns_d_resolution_low         12.541
_reflns_limit_h_max              13
_reflns_limit_h_min              1
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -5
_reflns_number_total             138
_cod_data_source_file            om060927trom20061010_045140.cif
_cod_data_source_block           KCarb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '279 oC' was changed to '552.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_geom_bond_publ_flag' value 'N' changed to 'n'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (46
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (63 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4072667
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 y-x,+y,+z+1/2
5 -y,-x,+z+1/2
6 +x,x-y,+z+1/2
101 +x+1/3,+y+2/3,+z+2/3
102 -y+1/3,x-y+2/3,+z+2/3
103 y-x+1/3,-x+2/3,+z+2/3
104 y-x+1/3,+y+2/3,+z+1/6
105 -y+1/3,-x+2/3,+z+1/6
106 +x+1/3,x-y+2/3,+z+1/6
201 +x+2/3,+y+1/3,+z+1/3
202 -y+2/3,x-y+1/3,+z+1/3
203 y-x+2/3,-x+1/3,+z+1/3
204 y-x+2/3,+y+1/3,+z+5/6
205 -y+2/3,-x+1/3,+z+5/6
206 +x+2/3,x-y+1/3,+z+5/6
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
K K1 0.35634(19) 0.26900(23) 0.5277(6) 1.0 Uiso 0.0234(17) 18
N N1 0.23826(5) 0.26129(28) 0.53328(13) 1.0 Uiso 0.0178(26) 18
C C1 0.19091(10) 0.20617(23) 0.58973(34) 1.0 Uiso 0.0178(26) 18
C C2 0.15641(5) 0.21256(21) 0.72543(20) 1.0 Uiso 0.0178(26) 18
C C3 0.10655(9) 0.16003(25) 0.7962(4) 1.0 Uiso 0.0178(26) 18
C C4 0.09035(19) 0.10162(22) 0.7330(7) 1.0 Uiso 0.0178(26) 18
C C5 0.12392(24) 0.09541(22) 0.5993(9) 1.0 Uiso 0.0178(26) 18
C C6 0.17401(19) 0.14750(27) 0.5276(7) 1.0 Uiso 0.0178(26) 18
C C7 0.23410(7) 0.30412(22) 0.63203(25) 1.0 Uiso 0.0178(26) 18
C C8 0.18451(7) 0.27751(21) 0.75189(22) 1.0 Uiso 0.0178(26) 18
C C9 0.17447(15) 0.31573(30) 0.8613(5) 1.0 Uiso 0.0178(26) 18
C C10 0.21312(23) 0.37966(28) 0.8540(8) 1.0 Uiso 0.0178(26) 18
C C11 0.26186(23) 0.40574(20) 0.7371(8) 1.0 Uiso 0.0178(26) 18
C C12 0.27240(14) 0.36812(22) 0.6264(5) 1.0 Uiso 0.0178(26) 18
H H3 0.08340(7) 0.1640(4) 0.88782(29) 1.0 Uiso 0.0178(26) 18
H H4 0.05605(22) 0.06568(26) 0.7815(9) 1.0 Uiso 0.0178(26) 18
H H5 0.11253(31) 0.05521(24) 0.5567(11) 1.0 Uiso 0.0178(26) 18
H H6 0.19687(23) 0.1430(4) 0.4360(8) 1.0 Uiso 0.0178(26) 18
H H9 0.14113(15) 0.2981(4) 0.9417(5) 1.0 Uiso 0.0178(26) 18
H H10 0.20619(30) 0.4058(4) 0.9294(10) 1.0 Uiso 0.0178(26) 18
H H11 0.28817(29) 0.44962(20) 0.7328(10) 1.0 Uiso 0.0178(26) 18
H H12 0.30587(14) 0.38624(30) 0.5465(6) 1.0 Uiso 0.0178(26) 18
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
K 18.0 0.000 0.000 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590
41.6841 1.42280 International_Tables_Vol_C
N 18.0 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 216.0 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
H 144.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 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_3
_geom_angle_publ_flag
N1 K1 N1 104.47(20) 1_555 202_555 n
N1 K1 C7 92.79(13) 1_555 202_555 n
N1 K1 C9 103.88(17) 1_555 202_554 n
N1 K1 C9 111.19(21) 1_555 205_554 n
N1 K1 C10 88.66(16) 1_555 205_554 n
N1 K1 C11 116.61(20) 1_555 103_554 n
N1 K1 C12 97.66(15) 1_555 103_554 n
N1 K1 C7 22.97(4) 202_555 202_555 n
N1 K1 C9 147.67(17) 202_555 202_554 n
N1 K1 C9 75.21(16) 202_555 205_554 n
N1 K1 C10 87.08(20) 202_555 205_554 n
N1 K1 C11 84.05(13) 202_555 103_554 n
N1 K1 C12 103.73(15) 202_555 103_554 n
C7 K1 C9 140.85(18) 202_555 202_554 n
C7 K1 C9 60.58(14) 202_555 205_554 n
C7 K1 C10 66.71(18) 202_555 205_554 n
C7 K1 C11 106.99(14) 202_555 103_554 n
C7 K1 C12 125.54(16) 202_555 103_554 n
C9 K1 C9 80.32(13) 202_554 205_554 n
C9 K1 C10 78.37(16) 202_554 205_554 n
C9 K1 C11 96.85(15) 202_554 103_554 n
C9 K1 C12 87.50(13) 202_554 103_554 n
C9 K1 C10 23.60(5) 205_554 205_554 n
C9 K1 C11 131.23(16) 205_554 103_554 n
C9 K1 C12 150.58(17) 205_554 103_554 n
C10 K1 C11 154.59(15) 205_554 103_554 n
C10 K1 C12 165.57(22) 205_554 103_554 n
C11 K1 C12 24.19(4) 103_554 103_554 n
K1 N1 K1 96.31(18) 1_555 103_554 n
K1 N1 C1 114.70(26) 1_555 1_555 n
K1 N1 C2 130.68(21) 1_555 1_555 n
K1 N1 C6 97.60(25) 1_555 1_555 n
K1 N1 C7 115.88(18) 1_555 1_555 n
K1 N1 C8 131.67(12) 1_555 1_555 n
K1 N1 C12 98.30(23) 1_555 1_555 n
K1 N1 C1 124.45(15) 103_554 1_555 n
K1 N1 C2 131.93(11) 103_554 1_555 n
K1 N1 C6 109.87(20) 103_554 1_555 n
K1 N1 C7 101.55(23) 103_554 1_555 n
K1 N1 C8 121.37(20) 103_554 1_555 n
K1 N1 C12 84.10(22) 103_554 1_555 n
C1 N1 C7 103.97 1_555 1_555 n
N1 C1 C2 113.28 1_555 1_555 n
N1 C1 C6 127.07 1_555 1_555 n
C2 C1 C6 119.65 1_555 1_555 n
C1 C2 C3 119.67 1_555 1_555 n
C1 C2 C8 104.73 1_555 1_555 n
C1 C2 C9 126.69 1_555 1_555 n
C3 C2 C8 135.58 1_555 1_555 n
C2 C3 C4 120.00 1_555 1_555 n
C3 C4 C5 120.31 1_555 1_555 n
C4 C5 C6 120.36 1_555 1_555 n
C1 C6 C5 120.01 1_555 1_555 n
N1 C7 C8 113.24 1_555 1_555 n
N1 C7 C12 127.15 1_555 1_555 n
C8 C7 C12 119.60 1_555 1_555 n
C2 C8 C7 104.75 1_555 1_555 n
C2 C8 C9 135.57 1_555 1_555 n
C7 C8 C9 119.67 1_555 1_555 n
C8 C9 C10 120.04 1_555 1_555 n
C9 C10 C11 120.31 1_555 1_555 n
C10 C11 C12 120.33 1_555 1_555 n
C7 C12 C11 120.04 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_2
_geom_bond_publ_flag
K1 N1 2.870(5) 1_555 n
K1 N1 2.892(6) 202_555 n
K1 C7 3.439(5) 202_555 n
K1 C9 3.208(5) 202_554 n
K1 C9 2.998(5) 205_554 n
K1 C10 3.468(6) 205_554 n
K1 C11 3.378(6) 103_554 n
K1 C12 3.293(5) 103_554 n
N1 C1 1.3695 1_555 n
N1 C7 1.3698 1_555 n
C1 N1 1.3695 1_555 n
C1 C2 1.4295 1_555 n
C1 C6 1.3996 1_555 n
C2 C1 1.4295 1_555 n
C2 C3 1.3998 1_555 n
C2 C8 1.4303 1_555 n
C3 C2 1.3998 1_555 n
C3 C4 1.4003 1_555 n
C3 H3 0.9600 1_555 n
C4 C3 1.4003 1_555 n
C4 C5 1.4006 1_555 n
C4 H4 0.9600 1_555 n
C5 C4 1.4006 1_555 n
C5 C6 1.4001 1_555 n
C5 H5 0.9600 1_555 n
C6 C1 1.3996 1_555 n
C6 C5 1.4001 1_555 n
C6 H6 0.9600 1_555 n
C7 N1 1.3698 1_555 n
C7 C8 1.4298 1_555 n
C7 C12 1.4000 1_555 n
C8 C2 1.4303 1_555 n
C8 C7 1.4298 1_555 n
C8 C9 1.3996 1_555 n
C9 C8 1.3996 1_555 n
C9 C10 1.4000 1_555 n
C9 H9 0.9600 1_555 n
C10 C9 1.4000 1_555 n
C10 C11 1.4005 1_555 n
C10 H10 0.9600 1_555 n
C11 C10 1.4005 1_555 n
C11 C12 1.4004 1_555 n
C11 H11 0.9600 1_555 n
C12 C7 1.4000 1_555 n
C12 C11 1.4004 1_555 n
C12 H12 0.9600 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
357.0 . . .
337.0 0.001485 336.52844 0.0
349.0 0.001459 336.55688 0.0
351.0 0.001455 336.58533 0.0
340.0 0.001478 336.61377 0.0
333.0 0.001494 336.64221 0.0
327.0 0.001507 336.67065 0.0
334.0 0.001491 336.69910 0.0
354.0 0.001448 336.72754 0.0
348.0 0.001461 336.75598 0.0
365.0 0.001425 336.78442 0.0
334.0 0.001491 336.81290 0.0
370.0 0.001415 336.84134 0.0
360.0 0.001435 336.86978 0.0
339.0 0.001480 336.89822 0.0
345.0 0.001467 336.92667 0.0
348.0 0.001460 336.95511 0.0
331.0 0.001497 336.98355 0.0
363.0 0.001429 337.01199 0.0
356.0 0.001443 337.04044 0.0
317.0 0.001529 337.06888 0.0
326.0 0.001508 337.09732 0.0
347.0 0.001462 337.12576 0.0
359.0 0.001437 337.15421 0.0
329.0 0.001501 337.18265 0.0
352.0 0.001451 337.21109 0.0
312.0 0.001541 337.23953 0.0
333.0 0.001492 337.26797 0.0
332.0 0.001494 337.29642 0.0
322.0 0.001517 337.32486 0.0
325.0 0.001510 337.35330 0.0
312.0 0.001540 337.38177 0.0
362.0 0.001430 337.41022 0.0
350.0 0.001455 337.43866 0.0
330.0 0.001499 337.46710 0.0
321.0 0.001519 337.49554 0.0
306.0 0.001554 337.52399 0.0
331.0 0.001496 337.55243 0.0
334.0 0.001489 337.58087 0.0
362.0 0.001430 337.60931 0.0
355.0 0.001444 337.63776 0.0
362.0 0.001430 337.66620 0.0
341.0 0.001474 337.69464 0.0
317.0 0.001528 337.72308 0.0
334.0 0.001489 337.75153 0.0
343.0 0.001469 337.77997 0.0
359.0 0.001435 337.80841 0.0
324.0 0.001511 337.83685 0.0
333.0 0.001491 337.86530 0.0
342.0 0.001471 337.89374 0.0
345.0 0.001465 337.92218 0.0
347.0 0.001460 337.95065 0.0
336.0 0.001484 337.97910 0.0
369.0 0.001415 338.00754 0.0
367.0 0.001419 338.03598 0.0
325.0 0.001508 338.06442 0.0
358.0 0.001437 338.09286 0.0
341.0 0.001473 338.12131 0.0
321.0 0.001517 338.14975 0.0
366.0 0.001420 338.17819 0.0
382.0 0.001389 338.20663 0.0
345.0 0.001464 338.23508 0.0
317.0 0.001526 338.26352 0.0
326.0 0.001506 338.29196 0.0
370.0 0.001412 338.32040 0.0
341.0 0.001472 338.34885 0.0
351.0 0.001451 338.37729 0.0
351.0 0.001451 338.40573 0.0
339.0 0.001476 338.43417 0.0
331.0 0.001494 338.46262 0.0
348.0 0.001457 338.49106 0.0
341.0 0.001472 338.51950 0.0
331.0 0.001494 338.54797 0.0
342.0 0.001470 338.57642 0.0
335.0 0.001485 338.60486 0.0
355.0 0.001442 338.63330 0.0
304.0 0.001556 338.66174 0.0
374.0 0.001403 338.69019 0.0
319.0 0.001521 338.71863 0.0
325.0 0.001507 338.74707 0.0
356.0 0.001440 338.77551 0.0
359.0 0.001433 338.80396 0.0
359.0 0.001433 338.83240 0.0
390.0 0.001372 338.86084 0.0
372.0 0.001407 338.88928 0.0
337.0 0.001480 338.91772 0.0
339.0 0.001475 338.94617 0.0
374.0 0.001403 338.97461 0.0
350.0 0.001452 339.00305 0.0
356.0 0.001439 339.03149 0.0
334.0 0.001486 339.05994 0.0
336.0 0.001482 339.08838 0.0
353.0 0.001445 339.11685 0.0
336.0 0.001481 339.14529 0.0
340.0 0.001473 339.17374 0.0
348.0 0.001455 339.20218 0.0
361.0 0.001428 339.23062 0.0
347.0 0.001457 339.25906 0.0
354.0 0.001443 339.28751 0.0
323.0 0.001510 339.31595 0.0
342.0 0.001468 339.34439 0.0
365.0 0.001420 339.37283 0.0
314.0 0.001531 339.40128 0.0
319.0 0.001519 339.42972 0.0
333.0 0.001487 339.45816 0.0
344.0 0.001463 339.48660 0.0
333.0 0.001487 339.51505 0.0
358.0 0.001434 339.54349 0.0
331.0 0.001492 339.57193 0.0
297.0 0.001571 339.60037 0.0
378.0 0.001394 339.62881 0.0
317.0 0.001523 339.65726 0.0
344.0 0.001463 339.68570 0.0
373.0 0.001403 339.71417 0.0
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136.0 0.00372 133.10001 16.47478
122.0 0.00392 133.10001 15.09930
156.0 0.003458 133.10001 13.72051
146.0 0.00358 133.10001 12.39674
129.0 0.00381 133.10001 11.16615
134.0 0.00374 133.10001 10.05131
131.0 0.00379 133.10001 9.06339
142.0 0.00363 133.10001 8.20556
125.0 0.00387 133.10001 7.47544
127.0 0.00384 133.10001 6.86695
121.0 0.00393 133.10001 6.37176
124.0 0.00389 133.10001 5.98058
112.0 0.00408 133.10001 5.68407
136.0 0.00372 133.10001 5.47369
119.0 0.00397 133.10001 5.34230
125.0 0.00387 133.10001 5.28451
124.0 0.00389 133.10001 5.29689
157.0 0.003446 133.10001 5.37793
129.0 0.00381 133.10001 5.52790
127.0 0.00384 133.10001 5.74852
122.0 0.00392 133.10001 6.04249
125.0 0.00387 133.10001 6.41439
144.0 0.00361 133.10001 6.86457
133.0 0.00376 133.10001 7.39663
159.0 0.003423 133.10001 8.01115
134.0 0.00374 133.10001 8.70601
139.0 0.00367 133.10001 9.47501
127.0 0.00384 133.10001 10.30604
132.0 0.00377 133.10001 11.17881
150.0 0.00353 133.10001 12.06262
155.0 0.003470 133.10001 12.91529
140.0 0.00366 133.10001 13.68533
129.0 0.00381 133.10001 14.31918
129.0 0.00381 133.10001 14.77364
142.0 0.00363 133.10001 15.02934
142.0 0.00363 133.10001 15.09868
149.0 0.00354 133.10001 15.02314
147.0 0.00357 133.08189 14.86161
155.0 0.003471 133.06177 14.67581
122.0 0.00392 133.04163 14.51895
129.0 0.00382 133.02150 14.42960
142.0 0.00364 133.00136 14.42970
139.0 0.00368 132.98123 14.52453
155.0 0.003472 132.96111 14.70336
156.0 0.003460 132.94098 14.94117
169.0 0.003311 132.92085 15.20274
150.0 0.00353 132.90071 15.45066
158.0 0.003437 132.88058 15.65633
132.0 0.00377 132.86044 15.80990
141.0 0.00365 132.84032 15.92357
139.0 0.00368 132.82019 16.02622
130.0 0.00380 132.80005 16.15263
131.0 0.00379 132.77992 16.33286
141.0 0.00365 132.75980 16.58509
143.0 0.00363 132.73967 16.91225
166.0 0.003347 132.71953 17.30117
148.0 0.00356 132.69940 17.72325
141.0 0.00365 132.67926 18.13700
171.0 0.003292 132.65913 18.49349
142.0 0.00364 132.63901 18.74521
161.0 0.003405 132.61888 18.85698
139.0 0.00368 132.59875 18.81553
163.0 0.003382 132.57861 18.63364
140.0 0.00367 132.55849 18.34686
143.0 0.00363 132.53835 18.00463
157.0 0.003453 132.51822 17.65986
154.0 0.003490 132.49809 17.35606
141.0 0.00366 132.47795 17.14156
137.0 0.00371 132.45782 17.03968
136.0 0.00372 132.43770 17.06806
127.0 0.00385 132.41757 17.23486
126.0 0.00387 132.39743 17.53964
153.0 0.003503 132.37730 17.94997
148.0 0.00357 132.35716 18.49697
149.0 0.00355 132.33704 19.13169
127.0 0.00386 132.31691 19.82078
144.0 0.00362 132.29678 20.52266
157.0 0.003456 132.27664 21.18833
170.0 0.003308 132.25652 21.76331
162.0 0.003398 132.23639 22.19167
161.0 0.003410 132.21625 22.42241
152.0 0.00352 132.19612 22.41754
167.0 0.003342 132.17599 22.15975
157.0 0.003458 132.15585 21.65658
129.0 0.00383 132.13573 20.93926
138.0 0.00370 132.11560 20.05634
149.0 0.00356 132.09547 19.06459
136.0 0.00373 132.07533 18.02018
155.0 0.003483 132.05521 16.97230
151.0 0.00353 132.03506 15.95975
129.0 0.00383 132.01494 15.00997
125.0 0.00389 131.99481 14.13940
131.0 0.00380 131.97469 13.35444
125.0 0.00389 131.95454 12.65224
141.0 0.00366 131.93442 12.02147
144.0 0.00362 131.91429 11.44353
137.0 0.00372 131.89415 10.89508
135.0 0.00375 131.87402 10.35246
158.0 0.003449 131.85390 9.79742
135.0 0.00375 131.83376 9.22180
143.0 0.00364 131.81363 8.62887
135.0 0.00375 131.79350 8.03041
113.0 0.00408 131.77336 7.44177
146.0 0.00360 131.75323 6.87742
131.0 0.00381 131.73311 6.34839
133.0 0.00378 131.71297 5.86177
145.0 0.00361 131.69284 5.42121
143.0 0.00364 131.67271 5.02780
129.0 0.00384 131.65259 4.68086
148.0 0.00358 131.63245 4.37858
146.0 0.00360 131.61232 4.11848
126.0 0.00388 131.59219 3.89769
147.0 0.00359 131.57205 3.71319
134.0 0.00377 131.55193 3.56198
125.0 0.00390 131.53180 3.44121
126.0 0.00388 131.51167 3.34826
126.0 0.00388 131.49153 3.28079
144.0 0.00363 131.47141 3.23676
150.0 0.00355 131.45126 3.21442
130.0 0.00382 131.43114 3.21225
126.0 0.00388 131.41101 3.22888
103.0 0.00427 131.39087 3.26299
133.0 0.00378 131.37074 3.31316
143.0 0.00364 131.35062 3.37772
128.0 0.00386 131.33049 3.45453
143.0 0.00364 131.31035 3.54074
144.0 0.00363 131.29022 3.63258
116.0 0.00404 131.27008 3.72517
127.0 0.00387 131.24995 3.81254
136.0 0.00374 131.22983 3.88785
136.0 0.00374 131.20970 3.94406
128.0 0.00386 131.18958 3.97488
139.0 0.00370 131.16943 3.97594
125.0 0.00390 131.14931 3.94567
127.0 0.00387 131.12917 3.88573
123.0 0.00393 131.10904 3.80063
146.0 0.00361 131.08891 3.69683
133.0 0.00379 131.06877 3.58166
136.0 0.00374 131.04865 3.46230
124.0 0.00392 131.02852 3.34515
127.0 0.00388 131.00839 3.23558
123.0 0.00394 130.98825 3.13784
134.0 0.00377 130.96812 3.05529
152.0 0.00353 130.94798 2.99055
134.0 0.00377 130.92786 2.94566
167.0 0.003356 130.90773 2.92226
129.0 0.00385 130.88760 2.92164
140.0 0.00369 130.86748 2.94481
121.0 0.00397 130.84734 2.99250
120.0 0.00399 130.82721 3.06510
124.0 0.00392 130.80707 3.16261
141.0 0.00368 130.78694 3.28454
127.0 0.00388 130.76682 3.42966
152.0 0.00354 130.74667 3.59583
132.0 0.00381 130.72655 3.77958
136.0 0.00375 130.70642 3.97571
128.0 0.00387 130.68629 4.17680
123.0 0.00394 130.66615 4.37295
118.0 0.00402 130.64603 4.55185
118.0 0.00402 130.62589 4.69963
148.0 0.00359 130.60576 4.80268
120.0 0.00399 130.58563 4.85019
130.0 0.00384 130.56551 4.83660
147.0 0.00360 130.54538 4.76307
134.0 0.00378 130.52524 4.63710
131.0 0.00382 130.50511 4.47061
128.0 0.00387 130.48497 4.27728
141.0 0.00368 130.46484 4.07025
127.0 0.00388 130.44472 3.86067
131.0 0.00382 130.42458 3.65718
129.0 0.00385 130.40445 3.46599
154.0 0.00352 130.38432 3.27359
132.0 0.00381 130.36420 3.11824
131.0 0.00383 130.34406 2.98372
138.0 0.00373 130.32393 2.87094
139.0 0.00371 130.30379 2.78043
135.0 0.00377 130.28366 2.71250
137.0 0.00374 130.26353 2.66749
144.0 0.00365 130.24341 2.64592
135.0 0.00377 130.22328 2.64859
171.0 0.003320 130.20314 2.67672
133.0 0.00380 130.18301 2.73198
118.0 0.00403 130.16287 2.81656
136.0 0.00376 130.14275 2.93309
129.0 0.00386 130.12262 3.08457
127.0 0.00389 130.10248 3.27416
125.0 0.00392 130.08235 3.50502
123.0 0.00395 130.06223 3.77995
118.0 0.00403 130.04210 4.10100
137.0 0.00374 130.02196 4.46905
135.0 0.00377 130.00183 4.88316
149.0 0.00358 129.98169 5.33983
125.0 0.00392 129.96156 5.83185
152.0 0.00355 129.94144 6.34698
141.0 0.00369 129.92131 6.86631
139.0 0.00372 129.90118 7.36316
135.0 0.00377 129.88104 7.80346
115.0 0.00408 129.86092 8.14920
137.0 0.00375 129.84077 8.36565
154.0 0.00352 129.82065 8.43069
139.0 0.00372 129.80052 8.34209
158.0 0.003475 129.78038 8.11833
133.0 0.00381 129.76025 7.79258
131.0 0.00383 129.74013 7.40341
130.0 0.00385 129.72000 6.98684
117.0 0.00405 129.69986 6.57206
143.0 0.00367 129.67973 6.18040
140.0 0.00371 129.65959 5.82636
168.0 0.003359 129.63947 5.51912
135.0 0.00378 129.61934 5.26410
124.0 0.00394 129.59921 5.06412
142.0 0.00368 129.57909 4.92036
144.0 0.00366 129.55894 4.83303
138.0 0.00374 129.53882 4.80196
128.0 0.00388 129.51868 4.82711
143.0 0.00367 129.49855 4.90889
129.0 0.00387 129.47842 5.04855
126.0 0.00391 129.45828 5.24835
128.0 0.00388 129.43816 5.51167
133.0 0.00381 129.41803 5.84303
134.0 0.00380 129.39790 6.24791
136.0 0.00377 129.37776 6.73258
122.0 0.00398 129.35764 7.30373
149.0 0.00359 129.33749 7.94909
148.0 0.00361 129.31737 8.71278
136.0 0.00377 129.29724 9.58065
144.0 0.00366 129.27711 10.55553
145.0 0.00365 129.25697 11.63701
126.0 0.00392 129.23685 12.81986
155.0 0.00352 129.21672 14.09191
132.0 0.00383 129.19658 15.43145
166.0 0.003388 129.17645 16.80483
144.0 0.00366 129.15633 18.16554
144.0 0.00366 129.13620 19.45697
124.0 0.00395 129.11606 20.62085
137.0 0.00376 129.09593 21.61107
131.0 0.00384 129.07581 22.40878
160.0 0.003459 129.05566 23.03147
148.0 0.00361 129.03554 23.53093
149.0 0.00360 129.01540 23.98062
148.0 0.00361 128.99527 24.45903
146.0 0.00364 128.97514 25.03545
154.0 0.00353 128.95502 25.76120
156.0 0.00351 128.93488 26.66556
169.0 . . .
153.0 . . .
148.0 . . .
169.0 . . .
152.0 . . .
155.0 . . .
178.0 . . .
169.0 . . .
165.0 . . .
177.0 . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12261362
