#------------------------------------------------------------------------------
#$Date: 2019-11-12 07:22:31 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021812.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021812
loop_
_publ_author_name
'Reiss, Céleste A.'
'van Mechelen, Jan B.'
'Goubitz, Kees'
'Peschar, René'
_publ_section_title
;
 Reassessment of paracetamol orthorhombic Form III and determination of a
 novel low-temperature monoclinic Form III-m from powder diffraction data
;
_publ_section_keywords
;
powder diffraction, paracetamol; acetaminophen; polymorph; PXRD; reversible
phase transition; Rietveld refinement; crystal structure; reassessment; Monte
Carlo; structure prediction
;
_journal_coeditor_code           SK3670
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              392
_journal_page_last               399
_journal_paper_doi               10.1107/S2053229618002619
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C8 H9 N O2'
_chemical_formula_moiety         'C8 H9 N O2'
_chemical_formula_structural     'C8 H9 N O2'
_chemical_formula_sum            'C8 H9 N O2'
_chemical_formula_weight         151.16
_chemical_name_common            'paracetamol formIII'
_chemical_name_systematic
; 
N-(4-Hydroxyphenyl)acetamid
;
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             2018-01-09T16:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2018-01-09T16:30  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            8
_cell_length_a                   11.83760(29)
_cell_length_b                   8.56880(30)
_cell_length_c                   14.81837(16)
_cell_measurement_temperature    293
_cell_volume                     1503.09(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_detector_type            X'Celerator
_diffrn_measurement_device_type  'PANalytical X'Pert Pro MPD'
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'PANalytical Cu LFF'
_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    1.336
_pd_block_id
2018-01-09T16:30|FORMIII-PCA21-NPLANE|J.B._van_Mechelen|X'Pert
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        59.988
_pd_meas_2theta_range_min        1.004
_pd_meas_number_of_points        7374
_pd_meas_scan_method             step
_pd_phase_name                   'form III Pac21 MSL'
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        59.96736
_pd_proc_2theta_range_min        0.98336
_pd_proc_info_datetime           2018-01-09T16:30:34
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    7766.23     2:   -5328.32     3:   -324.317     4:    1110.79    
      5:   -126.875     6:   -500.584     7:    112.527     8:    479.653    
      9:   -339.782    10:   -24.0167    11:    82.6839    12:   -38.4167    
     13:   -17.2172    14:    49.5366    15:    35.3569    16:   -110.026    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.07254  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.81052, Max=   1.11075
;
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  18 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.
#1(GU)   =  288.800 #2(GV)   =   -0.117 #3(GW)   =   12.617
#4(GP)   =    0.000 #5(LX)   =    4.245 #6(ptec) =     0.00
#7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
#10(S/L) =   0.0005 #11(H/L) =   0.0005 #12(eta) =   0.8231
#13(S400 ) =  1.8E-02 #14(S040 ) =  3.2E-02 #15(S004 ) =  2.1E-02
#16(S220 ) =  7.6E-02 #17(S202 ) =  1.3E-01 #18(S022 ) =  1.4E+01
Peak tails are ignored  where the intensity is below 0.0050 times the peak
Aniso. broadening axis   1.0   1.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0307
_pd_proc_ls_prof_wR_expected     0.0097
_pd_proc_ls_prof_wR_factor       0.0422
_pd_proc_number_of_points        7374
_pd_spec_mounting                ' glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              15
_pd_spec_size_equat              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.69
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_restraints     131
_refine_ls_R_Fsqd_factor         0.03900
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.544
_reflns_d_resolution_low         8.569
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             234
_cod_data_source_file            sk3670sup1.cif
_cod_data_source_block           FORMIII-PCA21-NPLANE_publ
_cod_database_code               2021812
_publcif_datablock.id            {9c601f26-1996-455b-97e0-e9980e33e7fe}
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
_geom_extra_table_head_e
;
Hydrogen-bridging scheme (\%A) for Form III-m
;
_geom_table_footnote_e
;
Symmetry codes: (i) <i>x</i>, <i>y</i>-1, <i>z</i>; 
(ii) <i>x</i>+1, <i>y</i>-1, <i>z</i>;
(iii) <i>x</i>, <i>y</i>+1, <i>z</i>;
(iv) <i>x</i>+1, <i>y</i>, <i>z</i>.
;
_geom_extra_table_head_d
;
Hydrogen-bridging scheme (\%A) for Form III-o
;
_geom_table_footnote_d
;
Symmetry codes: (i) <i>x</i>, <i>y</i>-1, <i>z</i>; 
(ii) <i>x</i>+1/2, -<i>y</i>, <i>z</i>;
(iii) <i>x</i>, <i>y</i>+1, <i>z</i>;
(iv) <i>x</i>-1/2, -<i>y</i>+1, <i>z</i>.
;
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y,+z+1/2
3 +x+1/2,-y,+z
4 -x,-y,+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
C C1 0.42213(23) -0.09307(31) 0.2812(14) 1.0 Uiso 0.0685 4
C C2 0.37844(27) 0.04499(33) 0.25041(19) 1.0 Uiso 0.0685 4
C C3 0.44383(25) 0.1783(4) 0.25431(20) 1.0 Uiso 0.0685 4
C C4 0.55286(23) 0.17340(31) 0.28866(19) 1.0 Uiso 0.0685 4
C C5 0.59609(27) 0.03311(34) 0.32047(19) 1.0 Uiso 0.0685 4
C C6 0.53005(25) -0.09938(34) 0.31642(18) 1.0 Uiso 0.0685 4
O O7 0.35690(33) -0.2259(4) 0.27874(22) 1.0 Uiso 0.0685 4
N N8 0.61562(27) 0.31738(32) 0.28606(20) 1.0 Uiso 0.0685 4
C C9 0.57996(22) 0.46321(33) 0.26845(22) 1.0 Uiso 0.0685 4
C C10 0.67176(28) 0.5745(4) 0.24012(19) 1.0 Uiso 0.0685 4
O O11 0.48077(29) 0.4995(8) 0.27441(22) 1.0 Uiso 0.0685 4
H H21 0.3042(6) 0.0481(13) 0.22714(23) 1.0 Uiso 0.1369 4
H H31 0.4132(8) 0.2729(9) 0.23174(23) 1.0 Uiso 0.1369 4
H H51 0.6707(6) 0.0251(13) 0.34360(23) 1.0 Uiso 0.1369 4
H H61 0.5614(8) -0.1942(9) 0.33801(23) 1.0 Uiso 0.1369 4
H H71 0.4007(10) -0.3154(11) 0.29255(28) 1.0 Uiso 0.1369 4
H H81 0.6949(7) 0.3026(14) 0.27638(26) 1.0 Uiso 0.1369 4
H H101 0.7261(8) 0.5831(16) 0.28652(25) 1.0 Uiso 0.1369 4
H H102 0.7062(10) 0.5364(15) 0.18689(25) 1.0 Uiso 0.1369 4
H H103 0.6399(10) 0.6742(9) 0.22978(25) 1.0 Uiso 0.1369 4
C C21 0.81511(24) 0.59465(31) 0.01786(18) 1.0 Uiso 0.0685 4
C C22 0.85646(28) 0.46564(33) 0.06185(19) 1.0 Uiso 0.0685 4
C C23 0.79228(26) 0.3297(4) 0.06202(19) 1.0 Uiso 0.0685 4
C C24 0.68731(23) 0.32142(31) 0.01772(19) 1.0 Uiso 0.0685 4
C C25 0.64956(27) 0.45450(33) -0.02617(18) 1.0 Uiso 0.0685 4
C C26 0.71313(26) 0.5899(4) -0.02582(19) 1.0 Uiso 0.0685 4
O O27 0.87319(29) 0.7319(4) 0.01470(22) 1.0 Uiso 0.0685 4
N N28 0.61977(26) 0.17825(32) 0.02204(22) 1.0 Uiso 0.0685 4
C C29 0.64461(22) 0.02677(32) 0.04149(24) 1.0 Uiso 0.0685 4
C C30 0.54439(29) -0.0827(4) 0.05254(21) 1.0 Uiso 0.0685 4
O O31 0.74208(29) -0.0205(5) 0.04267(26) 1.0 Uiso 0.0685 4
H H221 0.9268(6) 0.4693(12) 0.09179(23) 1.0 Uiso 0.1369 4
H H231 0.8225(7) 0.2427(9) 0.09383(23) 1.0 Uiso 0.1369 4
H H251 0.5788(6) 0.4566(13) -0.05642(23) 1.0 Uiso 0.1369 4
H H261 0.6857(8) 0.6797(9) -0.05639(23) 1.0 Uiso 0.1369 4
H H271 0.8231(9) 0.8143(11) -0.00077(27) 1.0 Uiso 0.1369 4
H H281 0.5410(6) 0.2005(14) 0.02171(27) 1.0 Uiso 0.1369 4
H H301 0.4998(9) -0.0506(15) 0.10207(25) 1.0 Uiso 0.1369 4
H H302 0.4983(9) -0.0853(17) 0.00024(25) 1.0 Uiso 0.1369 4
H H303 0.5713(11) -0.1848(9) 0.06415(26) 1.0 Uiso 0.1369 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
C 64.0 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
O 16.0 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
H 72.0 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
C2 C1 C6 120.61(27) 1_555 1_555 n
C2 C1 O7 119.6(6) 1_555 1_555 n
C6 C1 O7 119.8(6) 1_555 1_555 n
C1 C2 C3 119.27(35) 1_555 1_555 n
C1 C2 H21 119.8(8) 1_555 1_555 n
C3 C2 H21 120.9(7) 1_555 1_555 n
C2 C3 C4 120.76(28) 1_555 1_555 n
C2 C3 H31 118.5(6) 1_555 1_555 n
C4 C3 H31 120.7(6) 1_555 1_555 n
C3 C4 C5 119.55(27) 1_555 1_555 n
C3 C4 N8 116.34(26) 1_555 1_555 n
C5 C4 N8 124.08(26) 1_555 1_555 n
C4 C5 C6 119.26(28) 1_555 1_555 n
C4 C5 H51 121.9(7) 1_555 1_555 n
C6 C5 H51 118.9(7) 1_555 1_555 n
C1 C6 C5 120.55(30) 1_555 1_555 n
C1 C6 H61 121.5(6) 1_555 1_555 n
C5 C6 H61 117.9(6) 1_555 1_555 n
C1 O7 H71 110.9(8) 1_555 1_555 n
C4 N8 C9 129.73(28) 1_555 1_555 n
C4 N8 H81 113.3(8) 1_555 1_555 n
C9 N8 H81 113.7(8) 1_555 1_555 n
N8 C9 C10 114.60(25) 1_555 1_555 n
N8 C9 O11 121.7(4) 1_555 1_555 n
C10 C9 O11 123.7(4) 1_555 1_555 n
C9 C10 H101 109.7(7) 1_555 1_555 n
C9 C10 H102 109.0(8) 1_555 1_555 n
C9 C10 H103 109.2(7) 1_555 1_555 n
H101 C10 H102 109.9(9) 1_555 1_555 n
H101 C10 H103 108.6(10) 1_555 1_555 n
H102 C10 H103 110.4(8) 1_555 1_555 n
C22 C21 C26 120.95(27) 1_555 1_555 n
C22 C21 O27 122.07(28) 1_555 1_555 n
C26 C21 O27 116.98(27) 1_555 1_555 n
C21 C22 C23 118.71(29) 1_555 1_555 n
C21 C22 H221 120.7(7) 1_555 1_555 n
C23 C22 H221 120.6(7) 1_555 1_555 n
C22 C23 C24 121.59(28) 1_555 1_555 n
C22 C23 H231 116.9(6) 1_555 1_555 n
C24 C23 H231 121.5(6) 1_555 1_555 n
C23 C24 C25 117.51(26) 1_555 1_555 n
C23 C24 N28 120.24(26) 1_555 1_555 n
C25 C24 N28 122.21(26) 1_555 1_555 n
C24 C25 C26 120.85(28) 1_555 1_555 n
C24 C25 H251 121.4(7) 1_555 1_555 n
C26 C25 H251 117.7(7) 1_555 1_555 n
C21 C26 C25 120.39(27) 1_555 1_555 n
C21 C26 H261 120.2(6) 1_555 1_555 n
C25 C26 H261 119.5(6) 1_555 1_555 n
C21 O27 H271 109.5(7) 1_555 1_555 n
C24 N28 C29 133.58(27) 1_555 1_555 n
C24 N28 H281 111.5(8) 1_555 1_555 n
C29 N28 H281 113.8(8) 1_555 1_555 n
N28 C29 C30 116.23(26) 1_555 1_555 n
N28 C29 O31 121.49(30) 1_555 1_555 n
C30 C29 O31 122.02(30) 1_555 1_555 n
C29 C30 H301 109.9(8) 1_555 1_555 n
C29 C30 H302 112.1(8) 1_555 1_555 n
C29 C30 H303 109.0(8) 1_555 1_555 n
H301 C30 H302 108.7(9) 1_555 1_555 n
H301 C30 H303 108.4(9) 1_555 1_555 n
H302 C30 H303 108.7(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_2
_geom_bond_publ_flag
C1 C2 1.369(8) 1_555 n
C1 C6 1.381(9) 1_555 n
C1 O7 1.376(5) 1_555 n
C2 C3 1.381(4) 1_555 n
C2 H21 0.944(8) 1_555 n
C3 C4 1.388(4) 1_555 n
C3 H31 0.949(9) 1_555 n
C4 C5 1.389(4) 1_555 n
C4 N8 1.441(4) 1_555 n
C5 C6 1.380(4) 1_555 n
C5 H51 0.950(8) 1_555 n
C6 H61 0.949(8) 1_555 n
O7 H71 0.948(10) 1_555 n
N8 C9 1.345(4) 1_555 n
N8 H81 0.957(8) 1_555 n
C9 C10 1.506(4) 1_555 n
C9 O11 1.218(4) 1_555 n
C10 H101 0.944(8) 1_555 n
C10 H102 0.946(8) 1_555 n
C10 H103 0.946(9) 1_555 n
C21 C22 1.373(4) 1_555 n
C21 C26 1.370(4) 1_555 n
C21 O27 1.363(4) 1_555 n
C22 C23 1.391(4) 1_555 n
C22 H221 0.944(7) 1_555 n
C23 C24 1.407(4) 1_555 n
C23 H231 0.952(8) 1_555 n
C24 C25 1.387(4) 1_555 n
C24 N28 1.466(4) 1_555 n
C25 C26 1.383(4) 1_555 n
C25 H251 0.950(7) 1_555 n
C26 H261 0.950(8) 1_555 n
O27 H271 0.950(10) 1_555 n
N28 C29 1.362(4) 1_555 n
N28 H281 0.952(8) 1_555 n
C29 C30 1.521(4) 1_555 n
C29 O31 1.223(4) 1_555 n
C30 H301 0.945(8) 1_555 n
C30 H302 0.948(8) 1_555 n
C30 H303 0.947(9) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
39100.0 0.0 173427.26563 .
39343.0 0.0 172120.56250 .
39708.0 0.0 170822.79688 .
40229.0 0.0 169533.95313 .
39856.0 0.0 168253.96875 .
40814.0 0.0 166982.84375 .
41181.0 0.0 165720.53125 .
41190.0 0.0 164466.85938 .
41493.0 0.0 163221.85938 .
41970.0 0.0 161985.48438 .
42083.0 0.0 160757.70313 .
42299.0 0.0 159538.43750 .
42322.0 0.0 158327.56250 .
42371.0 0.0 157125.18750 .
42437.0 0.0 155931.17188 .
42087.0 0.0 154745.37500 .
42207.0 0.0 153567.96875 .
42073.0 0.0 152398.70313 .
41684.0 0.0 151237.56250 .
41535.0 0.0 150084.62500 .
40777.0 0.0 148939.70313 .
40100.0 0.0 147802.89063 .
39619.0 0.0 146673.96875 .
38812.0 0.0 145552.96875 .
38725.0 0.0 144439.92188 .
38025.0 0.0 143334.67188 .
37441.0 0.0 142237.21875 .
37054.0 0.0 141147.48438 .
36307.0 0.0 140065.40625 .
35575.0 0.0 138991.07813 .
34160.0 0.0 137924.29688 .
33660.0 0.0 136865.07813 .
32964.0 0.0 135813.29688 .
32422.0 0.0 134769.07813 .
31938.0 0.0 133732.26563 .
31477.0 0.0 132702.79688 .
30883.0 0.0 131680.73438 .
30266.0 0.0 130665.87500 .
29854.0 0.0 129658.26563 .
29364.0 0.0 128657.86719 .
29051.0 0.0 127664.62500 .
28407.0 0.0 126678.56250 .
27592.0 0.0 125699.48438 .
27300.0 0.0 124727.51563 .
26690.0 0.0 123762.46875 .
26350.0 0.0 122804.38281 .
26130.0 0.0 121853.22656 .
25717.0 0.0 120908.87500 .
24896.0 0.0 119971.35938 .
24752.0 0.0 119040.62500 .
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3070.0 0.0003257 2954.55688 3199.11255
3236.0 0.0003090 2953.16772 3197.28809
3263.0 0.0003065 2951.72998 3195.44849
3225.0 0.0003101 2950.24463 3193.59521
3177.0 0.0003148 2948.70972 3191.72729
3201.0 0.0003124 2947.12646 3189.84570
3217.0 0.0003108 2945.49194 3187.94531
3190.0 0.0003135 2943.80493 3186.02588
3378.0 0.0002960 2942.06641 3184.08911
3223.0 0.0003103 2940.27344 3182.13184
3223.0 0.0003103 2938.42798 3180.15430
3288.0 0.0003041 2936.52637 3178.15234
3169.0 0.0003156 2934.56787 3176.12695
3147.0 0.0003178 2932.55420 3174.08228
3164.0 0.0003161 2930.48047 3172.00586
3233.0 0.0003093 2928.34863 3169.90552
3153.0 0.0003172 2926.15674 3167.77588
3090.0 0.0003236 2923.90430 3165.61694
3171.0 0.0003154 2921.58936 3163.42480
3151.0 0.0003174 2919.21045 3161.19849
3168.0 0.0003157 2916.76904 3158.93921
3186.0 0.0003139 2914.26343 3156.64355
3204.0 0.0003121 2911.68945 3154.30688
3276.0 0.0003053 2909.04980 3151.93213
3136.0 0.0003189 2906.34033 3149.51294
3179.0 0.0003146 2903.56445 3147.05298
3172.0 0.0003153 2900.71655 3144.54346
3082.0 0.0003245 2897.79639 3141.98560
3155.0 0.0003170 2894.80469 3139.37598
3152.0 0.0003173 2891.73804 3136.71460
3231.0 0.0003095 2888.59961 3133.99927
3286.0 0.0003043 2885.38379 3131.22192
3228.0 0.0003098 2882.08936 3128.38257
3164.0 0.0003161 2878.71973 3125.48438
3170.0 0.0003155 2875.26758 3122.51367
3214.0 0.0003111 2871.73657 3119.47534
3128.0 0.0003197 2868.12378 3116.36377
3127.0 0.0003198 2864.42603 3113.17236
3137.0 0.0003188 2860.64771 3109.90308
3090.0 0.0003236 2856.78027 3106.54956
3112.0 0.0003213 2852.82813 3103.10620
3117.0 0.0003208 2848.78955 3099.57373
3121.0 0.0003204 2844.65869 3095.94043
3223.0 0.0003103 2840.43848 3092.20679
3181.0 0.0003144 2836.12500 3088.36597
3119.0 0.0003206 2831.72192 3084.41626
3146.0 0.0003179 2827.22290 3080.34741
3165.0 . . .
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{8091db57-d9ec-44ed-9764-7fa6544d1edf} '_publcif_info_datablock.publ_exptl'
{8091db57-d9ec-44ed-9764-7fa6544d1edf} '_geom_extra_table_headA'
{8091db57-d9ec-44ed-9764-7fa6544d1edf} '_geom_extra_table_headB'
{8091db57-d9ec-44ed-9764-7fa6544d1edf} '_geom_extra_table_headC'
{8091db57-d9ec-44ed-9764-7fa6544d1edf} '_geom_extra_table_headD'
{8091db57-d9ec-44ed-9764-7fa6544d1edf} '_geom_extra_table_headE'
loop_
_publcif_info_cif.paper_type
CE
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{8091db57-d9ec-44ed-9764-7fa6544d1edf} ? ? ?
{9c601f26-1996-455b-97e0-e9980e33e7fe} y y y
{a49eeb87-b11f-456d-a8e2-621b030d2203} y y y
loop_
_geom_extra_tabled_col_4
<i>D</i>---H
0.948(11)
0.958(9)
0.950(10)
0.952(8)
0.949(8)
0.952(8)
loop_
_geom_extra_tablee_col_6
<i>D</i>...<i>A</i>
2.694(5)
3.036(7)
2.856(6)
3.061(7)
2.701(6)
3.021(7)
2.648(5)
2.963(7)
2.878(4)
2.864(4)
2.873(4)
2.743(4)
loop_
_geom_extra_tabled_col_5
H...<i>A</i>
1.868(12)
2.028(9)
1.827(10)
2.072(8)
2.193(10)
2.562(9)
loop_
_geom_extra_tablee_col_4
<i>D</i>---H
0.948(10)
0.955(12)
0.949(10)
0.952(11)
0.953(10)
0.958(11)
0.950(10)
0.957(12)
0.947(7)
0.947(7)
0.949(7)
0.951(7)
loop_
_geom_extra_tabled_col_1
No.
1
2
3
4
5
6
loop_
_geom_extra_tablee_col_2
Type
.
.
.
.
.
.
.
.
Intra
Intra
Intra
Intra
loop_
_geom_extra_tabled_col_7
<i>D</i>---H...<i>A</i>
158.9(5)
165.3(9)
144.9(5)
174.6(9)
121.0(6)
113.8(5)
loop_
_geom_extra_tablee_col_5
H...<i>A</i>
2.217(10)
2.099(11)
1.907(10)
2.125(12)
1.791(9)
2.090(11)
1.845(8)
2.102(11)
2.287(7)
2.198(8)
2.270(7)
2.100(6)
loop_
_geom_extra_tabled_col_2
Type
.
.
.
.
Intra
Intra
loop_
_geom_extra_tabled_col_3
<i>D</i>---H...<i>A</i>
O7---H71...O11^i^
N8---H81...O7^ii^
O27---H271...O31^iii^
N28---H281...O27^iv^
C3---H31...O11
C23---H231...O31
loop_
_geom_extra_tablee_col_3
<i>D</i>---H...<i>A</i>
O7---H71...O11^i^
N8---H81...O47^ii^
O27---H271...O31^iii^
N28---H281...O67
O47---H471...O51^iii^
N48---H481...O7^iii^
O67---H671...O71^i^
N68---H681...O27^iv^
C3---H31...O11
C23---H231...O31
C43---H431...O51
C63---H631...O71
loop_
_geom_extra_tablee_col_7
<i>D</i>---H...<i>A</i>
110.1(5)
166.5(4)
178.6(7)
167.2(5)
158.7(7)
163.4(5)
144.6(7)
154.3(5)
119.9(8)
124.6(9)
120.8(8)
123.6(7)
loop_
_geom_extra_tablee_col_1
No.
1
2
3
4
5
6
7
8
9
11
13
15
loop_
_geom_extra_tabled_col_6
<i>D</i>...<i>A</i>
2.773(7)
2.964(5)
2.661(5)
3.021(5)
2.803(8)
3.072(5)

_cod_database_fobs_code 2021812
