#------------------------------------------------------------------------------
#$Date: 2025-07-10 13:18:13 +0200 (Thu 10 de Jul de 2025) $
#$Revision: 301209 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/38/1573842.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_1573842
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 II'
_chemical_name_systematic        Di(furan-2-yl)ethanedione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.313(3)
_cell_length_b                   6.957(7)
_cell_length_c                   14.228(16)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      11.861
_cell_measurement_theta_min      3.579
_cell_volume                     326.9(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.459
_diffrn_measured_fraction_theta_max 0.285
_diffrn_measurement_device_type  'APS 13-BM-C'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_reflns_av_unetI/netI     0.6302
_diffrn_reflns_Laue_measured_fraction_full 0.459
_diffrn_reflns_Laue_measured_fraction_max 0.285
_diffrn_reflns_number            571
_diffrn_reflns_point_group_measured_fraction_full 0.459
_diffrn_reflns_point_group_measured_fraction_max 0.285
_diffrn_reflns_theta_full        15.094
_diffrn_reflns_theta_max         23.095
_diffrn_reflns_theta_min         3.577
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 2560 reflections, Rint = 0.9728
 (570 with I > 3sig(I), Rint = 0.9750)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       plate
_exptl_crystal_F_000             196
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.297
_refine_ls_R_factor_all          0.5162
_refine_ls_R_factor_gt           0.4104
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6897
_refine_ls_wR_factor_ref         0.7248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                227
_reflns_number_total             571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07412b2.cif
_cod_data_source_block           samp3_0m_4
_cod_depositor_comments
;
Adding full bibliography for 1573840--1573842.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H12 O8'
_cod_original_formula_weight         380.30
_cod_original_formula_moiety         '2(C10 H6 O4)'
_cod_original_formula_units_Z            1
_cod_database_code               1573842
_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:
 C003(H003), C004(H004), C007(H007)
;
_shelx_res_file
;
TITL furil_p3_4p4gpa_crystal2_8s_0m_a.res in P2(1)/n
    samp3_0m_4.res
    created by SHELXL-2019/1 at 11:05:48 on 05-Dec-2023
CELL 0.434 3.3129 6.9569 14.2278 90 94.483 90
ZERR 1 0.003 0.0066 0.0159 0 0.033 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H O
DISP C -0.0009 0.0005 5.3074
DISP H 0 0 0.6003
DISP O -0.0008 0.002 10.704
UNIT 20 12 8

L.S. 20
PLAN  3
TEMP 0
CONF
BOND $H
list 4
MORE -1
fmap 2
acta
OMIT -2 11 4
OMIT 2 11 2
OMIT 2 10 3
OMIT -2 11 5
OMIT 0 5 5
OMIT 1 7 2
OMIT -3 3 5
OMIT 0 7 4
OMIT 2 11 4
OMIT 3 2 3
OMIT 2 4 8
OMIT -2 11 -1
OMIT -2 8 7
OMIT 2 11 5
OMIT 2 11 5
OMIT 2 11 3
OMIT -2 11 6
OMIT -2 7 12
OMIT -2 11 2
OMIT 0 8 0
OMIT -3 4 6
OMIT 1 9 2
OMIT -2 2 0
OMIT -2 2 0
REM <olex2.extras>
REM <HklSrc "%.\\SamP3_0m_4.hkl">
REM </olex2.extras>

WGHT    0.200000
FVAR       1.41172
O001  3    0.540045    0.282498    0.313711    11.00000    0.02334
O002  3    0.754554    0.612301    0.414232    11.00000    0.02681
C003  1    0.265557    0.138264    0.431832    11.00000    0.02809
AFIX  43
H003  2    0.161052    0.121922    0.490098    11.00000   -1.20000
AFIX   0
C004  1    0.430062    0.105549    0.293147    11.00000    0.04016
AFIX  43
H004  2    0.457379    0.052130    0.234061    11.00000   -1.20000
AFIX   0
C005  1    0.436512    0.303125    0.401659    11.00000    0.02707
C006  1    0.557978    0.487123    0.448601    11.00000    0.02483
C007  1    0.271069    0.003563    0.364825    11.00000    0.02082
AFIX  43
H007  2    0.189720   -0.124285    0.366182    11.00000   -1.20000
AFIX   0
HKLF 4




REM  furil_p3_4p4gpa_crystal2_8s_0m_a.res in P2(1)/n
REM wR2 = 0.7248, GooF = S = 2.297, Restrained GooF = 2.297 for all data
REM R1 = 0.4104 for 227 Fo > 4sig(Fo) and 0.5162 for all 571 data
REM 29 parameters refined using 0 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  0.695,  deepest hole -0.715,  1-sigma level  0.208
Q1    1   0.0823 -0.0519  0.3175  11.00000  0.05    0.69
Q2    1  -0.2138 -0.1328  0.3432  11.00000  0.05    0.68
Q3    1   0.2586  0.1170  0.4044  11.00000  0.05    0.68
;
_shelx_res_checksum              15585
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.540(3) 0.2825(13) 0.3137(13) 0.023(4) Uiso 1 1 d . . . . .
O002 O 0.755(3) 0.6123(12) 0.4142(14) 0.027(4) Uiso 1 1 d . . . . .
C003 C 0.266(5) 0.138(2) 0.432(2) 0.028(5) Uiso 1 1 d . . . . .
H003 H 0.161052 0.121922 0.490098 0.034 Uiso 1 1 calc R . . . .
C004 C 0.430(6) 0.106(2) 0.293(3) 0.040(6) Uiso 1 1 d . . . . .
H004 H 0.457379 0.052130 0.234061 0.048 Uiso 1 1 calc R . . . .
C005 C 0.437(5) 0.3031(19) 0.402(2) 0.027(5) Uiso 1 1 d . . . . .
C006 C 0.558(5) 0.4871(18) 0.449(2) 0.025(5) Uiso 1 1 d . . . . .
C007 C 0.271(5) 0.0036(17) 0.365(2) 0.021(5) Uiso 1 1 d . . . . .
H007 H 0.189720 -0.124285 0.366182 0.025 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0009 0.0005 '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'
O O -0.0008 0.0020 '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
C004 O001 C005 103(2) . . ?
C005 C003 H003 125.2 . . ?
C007 C003 H003 125.2 . . ?
C007 C003 C005 110(3) . . ?
O001 C004 H004 122.2 . . ?
O001 C004 C007 116(3) . . ?
C007 C004 H004 122.2 . . ?
O001 C005 C003 110.4(19) . . ?
O001 C005 C006 115.8(18) . . ?
C003 C005 C006 133(3) . . ?
O002 C006 C005 125(2) . . ?
O002 C006 C006 118.5(18) . 3_666 ?
C005 C006 C006 116.4(19) . 3_666 ?
C003 C007 C004 101.2(15) . . ?
C003 C007 H007 129.4 . . ?
C004 C007 H007 129.4 . . ?
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 C004 1.31(2) . ?
O001 C005 1.33(3) . ?
O002 C006 1.21(2) . ?
C003 H003 0.9300 . ?
C003 C005 1.36(3) . ?
C003 C007 1.34(4) . ?
C004 H004 0.9300 . ?
C004 C007 1.38(4) . ?
C005 C006 1.48(3) . ?
C006 C006 1.55(6) 3_666 ?
C007 H007 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 C004 C007 C003 4(2) . . . . ?
O001 C005 C006 O002 -3(3) . . . . ?
O001 C005 C006 C006 -179.6(19) . . . 3_666 ?
C003 C005 C006 O002 170(2) . . . . ?
C003 C005 C006 C006 -6(3) . . . 3_666 ?
C004 O001 C005 C003 -0.2(18) . . . . ?
C004 O001 C005 C006 174.8(15) . . . . ?
C005 O001 C004 C007 -2.4(19) . . . . ?
C005 C003 C007 C004 -4(2) . . . . ?
C007 C003 C005 O001 3(2) . . . . ?
C007 C003 C005 C006 -171.0(17) . . . . ?
