#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:27:02 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298147 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/38/1573841.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_1573841
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
_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                 93.132(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.586(5)
_cell_length_b                   7.0535(14)
_cell_length_c                   3.4512(6)
_cell_measurement_reflns_used    106
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      15.235
_cell_measurement_theta_min      3.631
_cell_volume                     354.54(15)
_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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.307
_diffrn_measured_fraction_theta_max 0.159
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_reflns_av_unetI/netI     0.2943
_diffrn_reflns_Laue_measured_fraction_full 0.307
_diffrn_reflns_Laue_measured_fraction_max 0.159
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            554
_diffrn_reflns_point_group_measured_fraction_full 0.307
_diffrn_reflns_point_group_measured_fraction_max 0.159
_diffrn_reflns_theta_full        15.094
_diffrn_reflns_theta_max         23.366
_diffrn_reflns_theta_min         1.959
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1403 before and 0.0892 after correction.
 
For component 2:
 wR2(int) was 0.1409 before and 0.0766 after correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       plate
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.2663
_refine_ls_R_factor_gt           0.1550
_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)+(0.1856P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3424
_refine_ls_wR_factor_ref         0.3880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                228
_reflns_number_total             554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07412b2.cif
_cod_data_source_block           p2_0m_5
_cod_depositor_comments
'Adding full bibliography for 1573840--1573842.cif.'
_cod_original_cell_volume        354.55(16)
_cod_database_code               1573841
_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. Twinned data refinement
 Scales: 0.609(13)
 0.391(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C007(H007)
;
_shelx_res_file
;
TITL P2_0m_5 in P2(1)/n
    p2_0m_5.res
    created by SHELXL-2019/1 at 13:33:25 on 29-Jun-2023
CELL 0.434 14.5864 7.0535 3.4512 90 93.1315 90
ZERR 2 0.0053 0.0014 0.0006 0 0.0152 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-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 20 8 12

L.S. 10
PLAN  5
TEMP 0
CONF
list 4
MORE -1
BOND $H
fmap 2
acta
OMIT -6 7 2
OMIT 5 6 2
OMIT 0 9 2
OMIT -5 5 1
REM <olex2.extras>
REM <HklSrc "%.\\P2_0m_5.hkl">
REM </olex2.extras>

WGHT    0.185600
BASF   0.39102
FVAR       0.12599
O001  2    0.683801    0.290935    0.453951    11.00000    0.02800
O002  2    0.586909    0.606463    0.251917    11.00000    0.03497
C003  1    0.546172    0.483913    0.433861    11.00000    0.03333
C004  1    0.568433    0.147252    0.722522    11.00000    0.02190
AFIX  43
H004  3    0.510067    0.128847    0.811655    11.00000   -1.20000
AFIX   0
C005  1    0.599496    0.307461    0.562078    11.00000    0.03703
C006  1    0.713528    0.111253    0.556592    11.00000    0.02939
AFIX  43
H006  3    0.770976    0.058600    0.522341    11.00000   -1.20000
AFIX   0
C007  1    0.635256    0.021151    0.731047    11.00000    0.02357
AFIX  43
H007  3    0.633094   -0.101491    0.829055    11.00000   -1.20000
AFIX   0
HKLF 5




REM  P2_0m_5 in P2(1)/n
REM wR2 = 0.3880, GooF = S = 1.130, Restrained GooF = 1.130 for all data
REM R1 = 0.1550 for 228 Fo > 4sig(Fo) and 0.2663 for all 554 data
REM 30 parameters refined using 0 restraints

END

WGHT      0.1864      0.0000

REM Highest difference peak  0.293,  deepest hole -0.271,  1-sigma level  0.086
Q1    1   0.7511  0.2355  0.1801  11.00000  0.05    0.29
Q2    1   0.4662  0.2205  0.4160  11.00000  0.05    0.28
Q3    1   0.7404 -0.1761  0.4507  11.00000  0.05    0.28
Q4    1   0.5374  0.3211  0.8787  11.00000  0.05    0.28
Q5    1   0.6327  0.6106  0.3993  11.00000  0.05    0.27
;
_shelx_res_checksum              20333
_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 0.6838(16) 0.2909(9) 0.454(3) 0.028(3) Uiso 1 1 d . . . . .
O002 O 0.5869(13) 0.6065(8) 0.252(3) 0.035(3) Uiso 1 1 d . . . . .
C003 C 0.546(2) 0.4839(16) 0.434(5) 0.033(4) Uiso 1 1 d . . . . .
C004 C 0.568(2) 0.1473(11) 0.723(4) 0.022(3) Uiso 1 1 d . . . . .
H004 H 0.510067 0.128847 0.811655 0.026 Uiso 1 1 calc R U . . .
C005 C 0.599(3) 0.3075(14) 0.562(5) 0.037(5) Uiso 1 1 d . . . . .
C006 C 0.714(2) 0.1113(13) 0.557(4) 0.029(3) Uiso 1 1 d . . . . .
H006 H 0.770976 0.058600 0.522341 0.035 Uiso 1 1 calc R U . . .
C007 C 0.635(2) 0.0212(13) 0.731(4) 0.024(3) Uiso 1 1 d . . . . .
H007 H 0.633094 -0.101491 0.829055 0.028 Uiso 1 1 calc R U . . .
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
C005 O001 C006 107.2(15) . . ?
O002 C003 C003 121.7(17) . 3_666 ?
O002 C003 C005 118(3) . . ?
C003 C003 C005 120(2) 3_666 . ?
C005 C004 H004 126.0 . . ?
C007 C004 H004 126.0 . . ?
C007 C004 C005 108(3) . . ?
O001 C005 C003 117.6(18) . . ?
O001 C005 C004 113(2) . . ?
C004 C005 C003 129(4) . . ?
O001 C006 H006 127.4 . . ?
O001 C006 C007 105(2) . . ?
C007 C006 H006 127.4 . . ?
C004 C007 C006 106.9(12) . . ?
C004 C007 H007 126.6 . . ?
C006 C007 H007 126.6 . . ?
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 1.31(4) . ?
O001 C006 1.379(18) . ?
O002 C003 1.24(2) . ?
C003 C003 1.46(6) 3_666 ?
C003 C005 1.52(3) . ?
C004 H004 0.9300 . ?
C004 C005 1.35(2) . ?
C004 C007 1.32(4) . ?
C006 H006 0.9300 . ?
C006 C007 1.46(3) . ?
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 C006 C007 C004 -0.4(14) . . . . ?
O002 C003 C005 O001 -4(3) . . . . ?
O002 C003 C005 C004 -171.9(17) . . . . ?
C003 C003 C005 O001 -176(2) 3_666 . . . ?
C003 C003 C005 C004 16(4) 3_666 . . . ?
C005 O001 C006 C007 1.4(18) . . . . ?
C005 C004 C007 C006 -0.7(16) . . . . ?
C006 O001 C005 C003 -172.0(13) . . . . ?
C006 O001 C005 C004 -2(2) . . . . ?
C007 C004 C005 O001 2(2) . . . . ?
C007 C004 C005 C003 170.4(16) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.609(13)
2 0.391(13)
