A high-performance polycyanurate network derived from 4,4′-biscyanato-2,2′-trifluoromethylbiphenyl
Liu, Jingfeng; Meng, Qingjie; Li, Liying; Lu, Gewu; Yuan, Hang; Cui, Lei; Liu, Xia; Mu, Hongliang; Ji, Jingjing; Zhou, Defeng; Wang, Zhen; Yan, Jingling; Polymer Chemistry 11 (2020) 784–788; doi:10.1039/C9PY01610D

data_1556849
_publ_section_title
;
 A high-performance polycyanurate network derived from
 4,4&#x2032;-biscyanato-2,2&#x2032;-trifluoromethylbiphenyl
;
_journal_issue                   4
_journal_name_full               'Polymer Chemistry'
_journal_page_first              784
_journal_page_last               788
_journal_paper_doi               10.1039/C9PY01610D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C16 H6 F6 N2 O2'
_chemical_formula_weight         372.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-11 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7327(12)
_cell_length_b                   9.6358(9)
_cell_length_c                   13.0361(13)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.3206
_cell_measurement_theta_min      2.7354
_cell_volume                     1473.8(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7657
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         2.735
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0518P)^2^+0.6635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1249
_reflns_number_total             1514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9py01610d2.cif
_cod_data_source_block           ljff
_cod_depositor_comments
;Adding full bibliography for 1556849.cif.

 Adding full bibliography for 1556849.cif.
;
_cod_database_code               1556849
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              26979