#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:27:02 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573840.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_1573840
loop_
_publ_author_name
'Dunning, Samuel G.'
'Hari, Anirudh'
'Zhu, Li'
'Chen, Bo'
'Cody, George D.'
'Romi, Sebastiano'
'Zhang, Dongzhou'
'Strobel, Timothy A.'
_publ_section_title
;
 Double-core nanothread formation from α-furil via a
 pressure-induced planarization pathway.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              4144
_journal_page_last               4151
_journal_paper_doi               10.1039/d4sc07412b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C10 H6 O4'
_chemical_formula_sum            'C10 H6 O4'
_chemical_formula_weight         190.15
_chemical_name_common            'Furil, phase I'
_chemical_name_systematic        Di(furan-2-yl)ethanedione
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6170(9)
_cell_length_b                   30.092(12)
_cell_length_c                   3.6052(3)
_cell_measurement_reflns_used    152
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      12.025
_cell_measurement_theta_min      3.405
_cell_volume                     1585.8(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.317
_diffrn_measured_fraction_theta_max 0.184
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.1262
_diffrn_reflns_Laue_measured_fraction_full 0.317
_diffrn_reflns_Laue_measured_fraction_max 0.184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            969
_diffrn_reflns_point_group_measured_fraction_full 0.315
_diffrn_reflns_point_group_measured_fraction_max 0.175
_diffrn_reflns_theta_full        15.094
_diffrn_reflns_theta_max         23.224
_diffrn_reflns_theta_min         3.404
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_max  0.7274
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1081 before and 0.0808 after correction.
The Ratio of minimum to maximum transmission is 0.8952.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 62 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   5.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         439
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.363
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.1158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2565
_refine_ls_wR_factor_ref         0.2823
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.313
_reflns_Friedel_fraction_max     0.164
_reflns_number_gt                205
_reflns_number_total             439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07412b2.cif
_cod_data_source_block           furil_p1_crystal3_0ma
_cod_depositor_comments
'Adding full bibliography for 1573840--1573842.cif.'
_cod_original_cell_volume        1585.7(7)
_cod_database_code               1573840
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C1(H1)
;
_shelx_res_file
;
TITL furil_p1_crystal3_0ma_a.res in Fdd2
    furil_p1_crystal3_0ma.res
    created by SHELXL-2019/1 at 13:58:01 on 29-Jun-2023
REM Old TITL __TMP__ in Fdd2
REM SHELXT solution in Fdd2: R1 0.252, Rweak 0.058, Alpha 0.191
REM <I/s> 0.979 for 9 systematic absences, Orientation as input
REM Flack x = -0.670 ( 2.836 ) from 69 Parsons' quotients
REM Formula found by SHELXT: C3 O2
CELL 0.434 14.617 30.0917 3.6052 90 90 90
ZERR 8 0.0009 0.0124 0.0003 0 0 0
LATT -4
SYMM -X,-Y,+Z
SYMM 0.25+X,0.25-Y,0.25+Z
SYMM 0.25-X,0.25+Y,0.25+Z
SFAC C O H
DISP C 0.0001 0.0005 5.3074
DISP H 0 0 0.6003
DISP O 0.0022 0.002 10.704
UNIT 80 32 48

L.S. 10
PLAN  5
TEMP 0
CONF
list 4
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\Furil_P1_crystal3_0ma.hkl">
REM </olex2.extras>

WGHT    0.100000
FVAR       0.55933
O001  2    0.578879    0.591152    0.474480    11.00000    0.04125
C003  1    0.500921    0.522520    0.575201    11.00000    0.03526
C004  1    0.660217    0.532844    0.298026    11.00000    0.03868
AFIX  43
H004  3    0.677832    0.503680    0.251282    11.00000   -1.20000
AFIX   0
C005  1    0.662920    0.607829    0.328952    11.00000    0.05353
AFIX  43
H005  3    0.680689    0.637373    0.305667    11.00000   -1.20000
AFIX   0
C1    1    0.710891    0.571362    0.232656    11.00000    0.04453
AFIX  43
H1    3    0.769841    0.571806    0.135676    11.00000   -1.20000
AFIX   0
C3    1    0.581000    0.546769    0.442063    11.00000    0.03371
O1    2    0.431573    0.543576    0.701891    11.00000    0.05000
HKLF 4




REM  furil_p1_crystal3_0ma_a.res in Fdd2
REM wR2 = 0.2823, GooF = S = 1.365, Restrained GooF = 1.363 for all data
REM R1 = 0.1158 for 205 Fo > 4sig(Fo) and 0.2018 for all 439 data
REM 29 parameters refined using 1 restraints

END

WGHT      0.1928      0.2609

REM Highest difference peak  0.325,  deepest hole -0.275,  1-sigma level  0.063
Q1    1   0.4277  0.5477  0.5341  11.00000  0.05    0.33
Q2    1   0.5822  0.5828  0.3129  11.00000  0.05    0.29
Q3    1   0.5781  0.5877  0.6454  11.00000  0.05    0.28
Q4    1   0.4317  0.5442  0.8723  11.00000  0.05    0.23
Q5    1   0.6534  0.5889  0.5102  11.00000  0.05    0.22
;
_shelx_res_checksum              88560
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.5789(4) 0.5912(10) 0.474(3) 0.041(3) Uiso 1 1 d . . . . .
C003 C 0.5009(8) 0.5225(12) 0.575(3) 0.035(3) Uiso 1 1 d . . . . .
C004 C 0.6602(6) 0.5328(11) 0.298(3) 0.039(3) Uiso 1 1 d . . . . .
H004 H 0.677832 0.503680 0.251282 0.046 Uiso 1 1 calc R U . . .
C005 C 0.6629(8) 0.6078(15) 0.329(4) 0.054(4) Uiso 1 1 d . . . . .
H005 H 0.680689 0.637373 0.305667 0.064 Uiso 1 1 calc R U . . .
C1 C 0.7109(7) 0.5714(11) 0.233(4) 0.045(3) Uiso 1 1 d . . . . .
H1 H 0.769841 0.571806 0.135676 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5810(6) 0.5468(14) 0.442(4) 0.034(4) Uiso 1 1 d . . . . .
O1 O 0.4316(4) 0.5436(9) 0.702(2) 0.050(3) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0022 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C3 O001 C005 107.4(18) . . ?
C003 C003 C3 121(2) 2_665 . ?
O1 C003 C003 118.6(17) . 2_665 ?
O1 C003 C3 120(3) . . ?
C1 C004 H004 127.3 . . ?
C3 C004 H004 127.3 . . ?
C3 C004 C1 105(3) . . ?
O001 C005 H005 127.6 . . ?
C1 C005 O001 105(3) . . ?
C1 C005 H005 127.6 . . ?
C004 C1 H1 124.6 . . ?
C005 C1 C004 110.9(15) . . ?
C005 C1 H1 124.6 . . ?
O001 C3 C003 117(2) . . ?
C004 C3 O001 111(2) . . ?
C004 C3 C003 132(4) . . ?
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
O001 C005 1.43(2) . ?
O001 C3 1.34(4) . ?
C003 C003 1.36(7) 2_665 ?
C003 C3 1.46(3) . ?
C003 O1 1.28(3) . ?
C004 H004 0.9300 . ?
C004 C1 1.40(4) . ?
C004 C3 1.34(3) . ?
C005 H005 0.9300 . ?
C005 C1 1.35(5) . ?
C1 H1 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C005 C1 C004 2.1(18) . . . . ?
C003 C003 C3 O001 -175.9(10) 2_665 . . . ?
C003 C003 C3 C004 1.9(19) 2_665 . . . ?
C005 O001 C3 C003 -180.0(11) . . . . ?
C005 O001 C3 C004 1.8(15) . . . . ?
C1 C004 C3 O001 -0.6(17) . . . . ?
C1 C004 C3 C003 -178.4(13) . . . . ?
C3 O001 C005 C1 -2.3(15) . . . . ?
C3 C004 C1 C005 -1.0(19) . . . . ?
O1 C003 C3 O001 2.6(19) . . . . ?
O1 C003 C3 C004 -179.6(12) . . . . ?
