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_1573841
_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
_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/[\s^2^(Fo^2^)+(0.1856P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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_checksum              20333
_olex2_submission_special_instructions 'No special instructions were received'