A controllable and defectless cutting postprocess method via cleavage of an elastic cocrystal based on pyrene and tetrachloroterephthalonitrile
Yu, Xu; Tang, Baolei; Zhang, Hongyu; CrystEngComm 24 (2022) 942–946; doi:10.1039/D1CE01438B

data_7244257
_publ_section_title
;
 A controllable and defectless cutting postprocess method via cleavage of
 an elastic cocrystal based on pyrene and tetrachloroterephthalonitrile
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              942
_journal_page_last               946
_journal_paper_doi               10.1039/D1CE01438B
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C4 Cl2 N, C8 H5'
_chemical_formula_sum            'C12 H5 Cl2 N'
_chemical_formula_weight         234.07
_chemical_name_systematic
'Pyrene-Tetrachloroterephthalonitrile Cocrystal'
_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             2020-01-02
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2021-05-18 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.9830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1397(3)
_cell_length_b                   16.0756(6)
_cell_length_c                   8.9196(3)
_cell_measurement_reflns_used    8674
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.53
_cell_volume                     988.94(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0584
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15405
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.534
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0002P)^2^+0.7901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1656
_reflns_number_total             2258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01438b2.cif
_cod_data_source_block           mo_yuxu_1_0m
_cod_depositor_comments
'Adding full bibliography for 7244257--7244258.cif.'
_cod_database_code               7244257
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H00B), C12(H00C), C10(H00D), C6(H00E), C5(H00F)
;
_shelx_res_checksum              85032
_shelx_hkl_checksum              49419
_olex2_submission_original_sample_id
'Pyrene-Tetrachloroterephthalonitrile Cocrystal'
_olex2_submission_special_instructions 'No special instructions were received'