Mechanistic insights into the pressure-induced polymerization of aryl/perfluoroaryl co-crystals
Gerthoffer, Margaret C.; Xu, Bohan; Wu, Sikai; Cox, Jordan; Huss, Steven; Oburn, Shalisa M.; Lopez, Steven A.; Crespi, Vincent H.; Badding, John V.; Elacqua, Elizabeth; Polymer Chemistry 13 (2022) 1359–1368; doi:10.1039/D1PY01387D

data_1566317
_publ_section_title
;
 Mechanistic insights into the pressure-induced polymerization of
 aryl/perfluoroaryl co-crystals
;
_journal_issue                   10
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1359
_journal_page_last               1368
_journal_paper_doi               10.1039/D1PY01387D
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C6 H F5 O, C7 H6 O'
_chemical_formula_sum            'C13 H7 F5 O2'
_chemical_formula_weight         290.19
_chemical_name_common            ArCHO:ArFOH
_chemical_name_systematic        Benzaldehyde:Pentafluorophenol
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-21 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.378(4)
_cell_angle_beta                 99.982(5)
_cell_angle_gamma                94.446(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9872(15)
_cell_length_b                   7.934(2)
_cell_length_c                   13.242(3)
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.268
_cell_measurement_theta_min      2.686
_cell_volume                     592.3(3)
_computing_cell_refinement       'SAINT V6.36A (BRUKER, 2001)'
_computing_data_collection       'SMART V5.634 (Bruker Inc., 2001)'
_computing_data_reduction        'SAINT V6.36A (BRUKER, 2001)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183.15
_diffrn_detector_area_resol_mean 8.34
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4715
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.63
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           32.0
_diffrn_source_power             1.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.763967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.05 (BRUKER, 2001) was used for absorption correction.
R(int) was 0.0559 before and 0.0168 after correction.
The Ratio of minimum to maximum transmission is 0.7640.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_recrystallization_method 'solvent evaporation'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+0.0529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                2166
_reflns_number_total             2702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1py01387d2.cif
_cod_data_source_block           eze3s
_cod_depositor_comments
'Adding full bibliography for 1566316--1566317.cif.'
_cod_database_code               1566317
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'