How does the combination of the nitro group and fluorine atoms affect the (co)crystallization behaviour of arylenediamines?
Vaganova, Tamara A.; Gatilov, Yurij V.; Kryuchkova, Natalia A.; Pishchur, Denis P.; Zhukovets, Anastasia A.; Malykhin, Evgenij V.; CrystEngComm 25 (2023) 3284–3298; doi:10.1039/D3CE00327B

data_7246683
_publ_section_title
;
 How does the combination of the nitro group and fluorine atoms affect the
 (co)crystallization behaviour of arylenediamines?
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3284
_journal_page_last               3298
_journal_paper_doi               10.1039/D3CE00327B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C6 H4 F3 N3 O2), C12 H24 O6'
_chemical_formula_sum            'C24 H32 F6 N6 O10'
_chemical_formula_weight         678.55
_chemical_melting_point          424.7
_chemical_name_systematic
;
2,4,5-trifluoro-6-nitrobenzene-1,3-diamine 18-crown-6 2:1 cocrystal
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-04 deposited with the CCDC.	2023-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                73.313(2)
_cell_angle_beta                 77.9280(10)
_cell_angle_gamma                80.0470(10)
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_cell_length_c                   12.1146(6)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.31
_cell_volume                     1531.64(12)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41112
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_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.8997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            orange
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_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.620
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.853
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6787
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0741P)^2^+0.6005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4918
_reflns_number_total             6787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00327b2.cif
_cod_data_source_block           2Acr-a3_3mal
_cod_depositor_comments
'Adding full bibliography for 7246683--7246691.cif.'
_cod_database_code               7246683
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              5746
_shelx_hkl_checksum              91718