Double-core nanothread formation from α-furil <i>via</i> a pressure-induced planarization pathway.
Dunning, Samuel G.; Hari, Anirudh; Zhu, Li; Chen, Bo; Cody, George D.; Romi, Sebastiano; Zhang, Dongzhou; Strobel, Timothy A.; Chemical science 16 (2025) 4144–4151; doi:10.1039/d4sc07412b

data_1573842
_publ_section_title
;
 Double-core nanothread formation from &#x3b1;-furil <i>via</i> 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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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_checksum              15585
_olex2_submission_special_instructions 'No special instructions were received'