#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:01:26 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1167 $
#$URL: svn://crystallography.net/testcod/cif/2/10/00/2100000.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_2100000
loop_
_publ_author_name
'Papoular, Robert J.'
'Allouchi, Hassan'
'Chagnes, Alexandre'
'Dzyabchenko, A.'
'Carré, Bernard'
'Lemordant, Daniel'
'Agafonov, Viatcheslav'
_publ_section_title
;
 X-ray powder diffraction structure determination of γ-butyrolactone at
 180 K: phase-problem solution from the lattice energy minimization
 with two independent molecules
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science'
_journal_page_first              312
_journal_page_last               320
_journal_paper_doi               10.1107/S0108768105005392
_journal_volume                  61
_journal_year                    2005
_chemical_formula_analytical     'C4 H6 O2'
_chemical_formula_moiety         'C4 H6 O2'
_chemical_formula_structural     'C4 H6 O2'
_chemical_formula_sum            'C4 H6 O2'
_chemical_formula_weight         86.08
_chemical_name_common            'gamma butyrolactone'
_chemical_name_systematic        '4-Hydroxybutyric acid gamma-Lactone'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2005-01-14T20:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-01-14T20:13  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.2908(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.1282(4)
_cell_length_b                   10.2303(5)
_cell_length_c                   8.31325(35)
_cell_measurement_temperature    180
_cell_volume                     859.95(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      180
_diffrn_measurement_device_type  'INEL CPS 120'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'INEL CPS 120'
_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    1.33
_pd_block_id
2005-01-14T20:13|BL180|Agafonov_et_al|INEL_CPS_120
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.029
_pd_meas_2theta_range_max        114.53201
_pd_meas_2theta_range_min        0.301
_pd_meas_number_of_points        3940
_pd_phase_name                   'Butyrolactone ( BL1 phase ) @ T = 180 K'
_pd_prep_cool_rate               6
_pd_prep_pressure                1atm
_pd_prep_temperature             'cooled down from 300 to 180'
_pd_proc_2theta_range_inc        0.029
_pd_proc_2theta_range_max        114.53305
_pd_proc_2theta_range_min        0.30205
_pd_proc_info_datetime           2005-01-14T20:13:04
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:   -2.45382     2:    1.36696     3:  -0.793512     4:   0.878383    
      5:    2.31191     6:    1.70787    
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_ls_pref_orient_corr
;   Spherical Harmonic ODF
 Spherical harmonic order= 10
 The sample symmetry is: cylindrical (fiber texture)
 Index =  2  0 -2   Coeff=   -0.1928
 Index =  2  0  0   Coeff=    0.4183
 Index =  2  0  2   Coeff=    0.0753
 Index =  4  0 -4   Coeff=    0.1166
 Index =  4  0 -2   Coeff=    1.1450
 Index =  4  0  0   Coeff=    0.2432
 Index =  4  0  2   Coeff=    0.7345
 Index =  4  0  4   Coeff=    0.6219
 Index =  6  0 -6   Coeff=   -1.9053
 Index =  6  0 -4   Coeff=    1.2835
 Index =  6  0 -2   Coeff=   -0.3569
 Index =  6  0  0   Coeff=   -2.1792
 Index =  6  0  2   Coeff=    0.2381
 Index =  6  0  4   Coeff=    2.4571
 Index =  6  0  6   Coeff=    0.9538
 Index =  8  0 -8   Coeff=    0.9905
 Index =  8  0 -6   Coeff=   -0.0950
 Index =  8  0 -4   Coeff=    1.6723
 Index =  8  0 -2   Coeff=   -1.9020
 Index =  8  0  0   Coeff=    3.0183
 Index =  8  0  2   Coeff=   -0.7880
 Index =  8  0  4   Coeff=    1.3471
 Index =  8  0  6   Coeff=   -1.1220
 Index =  8  0  8   Coeff=    1.8006
 Index = 10  0-10   Coeff=   -0.5927
 Index = 10  0 -8   Coeff=    1.0910
 Index = 10  0 -6   Coeff=   -0.3130
 Index = 10  0 -4   Coeff=    1.6547
 Index = 10  0 -2   Coeff=   -1.0295
 Index = 10  0  0   Coeff=    2.0994
 Index = 10  0  2   Coeff=    0.2394
 Index = 10  0  4   Coeff=   -0.3914
 Index = 10  0  6   Coeff=    0.3136
 Index = 10  0  8   Coeff=    1.0738
 Index = 10  0 10   Coeff=   -0.8861
 Prefered orientation correction range: Min=  -0.40080, Max=   3.82007
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 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)   =  220.927 #2(GV)   =  -88.488 #3(GW)   =   20.788
 #4(GP)   =    0.000 #5(LX)   =    1.657 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0000 #11(H/L) =   0.0000 #12(eta) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S040 ) =  0.0E+00 #15(S004 ) =  0.0E+00
 #16(S220 ) =  0.0E+00 #17(S202 ) =  0.0E+00 #18(S022 ) =  0.0E+00
 #19(S301 ) =  0.0E+00 #20(S103 ) =  0.0E+00 #21(S121 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0517
_pd_proc_ls_prof_wR_expected     0.0604
_pd_proc_ls_prof_wR_factor       0.0694
_pd_proc_number_of_points        3940
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_restraints     58
_refine_ls_R_Fsqd_factor         0.06663
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        2.266
_reflns_d_resolution_low         8.300
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             81
_cod_data_source_file            lc5018sup1.cif
_cod_data_source_block           BL180_publ
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2100000
_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+1/2,+y+1/2,-z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z
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
O O1a 0.066(4) -0.0467(28) -0.2175(34) 1.0 Uiso 0.029(19) 4
O O2a 0.0181(33) 0.1653(20) -0.172(5) 1.0 Uiso 0.029(19) 4
C C1a 0.0417(28) 0.274(4) -0.064(5) 1.0 Uiso 0.029(19) 4
C C2a 0.1929(31) 0.253(4) -0.037(5) 1.0 Uiso 0.029(19) 4
C C3a 0.2165(21) 0.1087(35) -0.074(4) 1.0 Uiso 0.029(19) 4
C C4a 0.0842(23) 0.0518(31) -0.1389(24) 1.0 Uiso 0.029(19) 4
O O1b -0.0230(33) -0.421(4) -0.282(4) 1.0 Uiso 0.029(19) 4
O O2b 0.173(4) -0.5038(22) -0.349(5) 1.0 Uiso 0.029(19) 4
C C1b 0.283(6) -0.4863(24) -0.450(6) 1.0 Uiso 0.029(19) 4
C C2b 0.2844(34) -0.3350(25) -0.458(5) 1.0 Uiso 0.029(19) 4
C C3b 0.152(4) -0.2899(22) -0.399(5) 1.0 Uiso 0.029(19) 4
C C4b 0.075(4) -0.4133(24) -0.3592(28) 1.0 Uiso 0.029(19) 4
H H1a 0.026(5) 0.3693(25) -0.114(10) 1.0 Uiso 0.029(19) 4
H H2a -0.001(6) 0.266(8) 0.051(7) 1.0 Uiso 0.029(19) 4
H H3a 0.222(8) 0.273(7) 0.086(8) 1.0 Uiso 0.029(19) 4
H H4a 0.243(4) 0.314(4) -0.118(12) 1.0 Uiso 0.029(19) 4
H H5a 0.288(4) 0.101(5) -0.164(8) 1.0 Uiso 0.029(19) 4
H H6a 0.250(4) 0.058(5) 0.034(7) 1.0 Uiso 0.029(19) 4
H H1b 0.377(6) -0.518(6) -0.400(15) 1.0 Uiso 0.029(19) 4
H H2b 0.268(13) -0.522(7) -0.572(8) 1.0 Uiso 0.029(19) 4
H H3b 0.294(9) -0.305(7) -0.580(8) 1.0 Uiso 0.029(19) 4
H H4b 0.364(4) -0.300(5) -0.380(14) 1.0 Uiso 0.029(19) 4
H H5b 0.168(8) -0.232(6) -0.293(10) 1.0 Uiso 0.029(19) 4
H H6b 0.098(4) -0.236(7) -0.492(11) 1.0 Uiso 0.029(19) 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
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
C 32.0 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 48.0 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1a O2a C4a 117.9(24) 1_555 . 1_555 N
O2a C1a C2a 96.5(19) 1_555 . 1_555 N
O2a C1a H1a 116.2(7) 1_555 . 1_555 N
O2a C1a H2a 116.2(7) 1_555 . 1_555 N
C2a C1a H1a 108.0(7) 1_555 . 1_555 N
C2a C1a H2a 107.9(7) 1_555 . 1_555 N
H1a C1a H2a 110.6(8) 1_555 . 1_555 N
C1a C2a C3a 105.5(15) 1_555 . 1_555 N
C1a C2a H3a 109.0(6) 1_555 . 1_555 N
C1a C2a H4a 109.0(7) 1_555 . 1_555 N
C3a C2a H3a 110.5(7) 1_555 . 1_555 N
C3a C2a H4a 110.4(7) 1_555 . 1_555 N
H3a C2a H4a 112.3(8) 1_555 . 1_555 N
C2a C3a C4a 107.1(15) 1_555 . 1_555 N
C2a C3a H5a 109.7(7) 1_555 . 1_555 N
C2a C3a H6a 109.7(7) 1_555 . 1_555 N
C4a C3a H5a 109.7(7) 1_555 . 1_555 N
C4a C3a H6a 109.6(7) 1_555 . 1_555 N
H5a C3a H6a 110.9(8) 1_555 . 1_555 N
O1a C4a O2a 123.04(18) 1_555 . 1_555 N
O1a C4a C3a 127.39(19) 1_555 . 1_555 N
O2a C4a C3a 99.1(25) 1_555 . 1_555 N
C1b O2b C4b 117.8(28) 1_555 . 1_555 N
O2b C1b C2b 99.2(17) 1_555 . 1_555 N
O2b C1b H1b 115.8(7) 1_555 . 1_555 N
O2b C1b H2b 115.7(7) 1_555 . 1_555 N
C2b C1b H1b 107.6(6) 1_555 . 1_555 N
C2b C1b H2b 107.6(6) 1_555 . 1_555 N
H1b C1b H2b 109.8(8) 1_555 . 1_555 N
C1b C2b C3b 105.9(14) 1_555 . 1_555 N
C1b C2b H3b 108.9(6) 1_555 . 1_555 N
C1b C2b H4b 108.9(6) 1_555 . 1_555 N
C3b C2b H3b 110.3(7) 1_555 . 1_555 N
C3b C2b H4b 110.3(7) 1_555 . 1_555 N
H3b C2b H4b 112.2(8) 1_555 . 1_555 N
C2b C3b C4b 106.8(15) 1_555 . 1_555 N
C2b C3b H5b 109.7(7) 1_555 . 1_555 N
C2b C3b H6b 109.7(7) 1_555 . 1_555 N
C4b C3b H5b 109.7(7) 1_555 . 1_555 N
C4b C3b H6b 109.7(7) 1_555 . 1_555 N
H5b C3b H6b 111.1(8) 1_555 . 1_555 N
O1b C4b O2b 123.04(18) 1_555 . 1_555 N
O1b C4b C3b 127.39(19) 1_555 . 1_555 N
O2b C4b C3b 101.2(25) 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
O1a C4a 1.2099(8) . 1_555 N
O2a C1a 1.4398(8) . 1_555 N
O2a C3a 2.20(4) . 1_555 N
O2a C4a 1.3600(8) . 1_555 N
C1a O2a 1.4398(8) . 1_555 N
C1a C2a 1.5495(8) . 1_555 N
C1a H1a 1.073(4) . 1_555 N
C1a H2a 1.073(4) . 1_555 N
C2a C1a 1.5495(8) . 1_555 N
C2a C3a 1.5294(8) . 1_555 N
C2a H3a 1.068(4) . 1_555 N
C2a H4a 1.068(4) . 1_555 N
C3a O2a 2.20(4) . 1_555 N
C3a C2a 1.5294(8) . 1_555 N
C3a C4a 1.5297(8) . 1_555 N
C3a H5a 1.072(4) . 1_555 N
C3a H6a 1.072(4) . 1_555 N
C4a O1a 1.2099(8) . 1_555 N
C4a O2a 1.3600(8) . 1_555 N
C4a C3a 1.5297(8) . 1_555 N
O1b C4b 1.2099(8) . 1_555 N
O2b C1b 1.4399(8) . 1_555 N
O2b C4b 1.3600(8) . 1_555 N
C1b O2b 1.4399(8) . 1_555 N
C1b C2b 1.5495(8) . 1_555 N
C1b H1b 1.075(4) . 1_555 N
C1b H2b 1.075(4) . 1_555 N
C2b C1b 1.5495(8) . 1_555 N
C2b C3b 1.5293(8) . 1_555 N
C2b H3b 1.068(4) . 1_555 N
C2b H4b 1.068(4) . 1_555 N
C3b C2b 1.5293(8) . 1_555 N
C3b C4b 1.5298(8) . 1_555 N
C3b H5b 1.072(4) . 1_555 N
C3b H6b 1.072(4) . 1_555 N
C4b O1b 1.2099(8) . 1_555 N
C4b O2b 1.3600(8) . 1_555 N
C4b C3b 1.5298(8) . 1_555 N
H1a C1a 1.073(4) . 1_555 N
H1a H2a 1.764(8) . 1_555 N
H2a C1a 1.073(4) . 1_555 N
H2a H1a 1.764(8) . 1_555 N
H3a C2a 1.068(4) . 1_555 N
H3a H4a 1.774(8) . 1_555 N
H4a C2a 1.068(4) . 1_555 N
H4a H3a 1.774(8) . 1_555 N
H5a C3a 1.072(4) . 1_555 N
H5a H6a 1.766(8) . 1_555 N
H6a C3a 1.072(4) . 1_555 N
H6a H5a 1.766(8) . 1_555 N
H1b C1b 1.075(4) . 1_555 N
H1b H2b 1.760(8) . 1_555 N
H2b C1b 1.075(4) . 1_555 N
H2b H1b 1.760(8) . 1_555 N
H3b C2b 1.068(4) . 1_555 N
H3b H4b 1.774(8) . 1_555 N
H4b C2b 1.068(4) . 1_555 N
H4b H3b 1.774(8) . 1_555 N
H5b C3b 1.072(4) . 1_555 N
H5b H6b 1.767(8) . 1_555 N
H6b C3b 1.072(4) . 1_555 N
H6b H5b 1.767(8) . 1_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
5.0 . . .
2.0 . . .
4.0 . . .
0.0 . . .
7.0 . . .
5.0 . . .
6.0 . . .
4.0 . . .
3.0 . . .
2.0 . . .
4.0 . . .
5.0 . . .
1.0 . . .
2.0 . . .
1.0 . . .
0.0 . . .
1.0 . . .
1.0 . . .
2.0 . . .
3.0 . . .
3.0 . . .
3.0 . . .
4.0 . . .
3.0 . . .
4.0 . . .
2.0 . . .
3.0 . . .
2.0 . . .
6.0 . . .
3.0 . . .
1.0 . . .
1.0 . . .
5.0 . . .
3.0 . . .
2.0 . . .
1.0 . . .
3.0 . . .
3.0 . . .
3.0 . . .
5.0 . . .
4.0 . . .
2.0 . . .
7.0 . . .
3.0 . . .
4.0 . . .
2.0 . . .
2.0 . . .
6.0 . . .
3.0 . . .
4.0 . . .
2.0 . . .
4.0 . . .
1.0 . . .
0.0 . . .
5.0 . . .
7.0 . . .
3.0 . . .
2.0 . . .
3.0 . . .
3.0 . . .
3.0 . . .
3.0 . . .
4.0 . . .
3.0 . . .
1.0 . . .
0.0 . . .
2.0 . . .
4.0 . . .
5.0 . . .
5.0 . . .
3.0 . . .
0.0 . . .
0.0 . . .
3.0 . . .
2.0 . . .
3.0 . . .
3.0 . . .
1.0 . . .
5.0 . . .
9.0 . . .
2.0 . . .
4.0 . . .
4.0 . . .
3.0 . . .
1.0 . . .
3.0 . . .
2.0 . . .
5.0 . . .
14.0 . . .
20.0 . . .
19.0 . . .
37.0 . . .
31.0 . . .
28.0 . . .
25.0 . . .
32.0 . . .
31.0 . . .
30.0 . . .
31.0 . . .
26.0 . . .
24.0 . . .
30.0 . . .
25.0 . . .
38.0 . . .
54.0 . . .
47.0 . . .
66.0 . . .
54.0 . . .
49.0 . . .
52.0 . . .
64.0 . . .
51.0 . . .
52.0 . . .
73.0 . . .
61.0 . . .
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