Controlled self-assembly of π-stacked/H-bonded 1D crystal structures from polyfluorinated arylamines and 18-crown-6 (2 : 1). Associatevs.co-former fluorescence properties
Vaganova, Tamara A.; Gatilov, Yurij V.; Pishchur, Denis P.; Chuikov, Igor P.; Malykhin, Evgenij V.; CrystEngComm 20 (2018) 807–; doi:10.1039/C7CE01851G

data_7229857
_publ_section_title
;
 Controlled self-assembly of \p-stacked/H-bonded 1D crystal structures
 from polyfluorinated arylamines and 18-crown-6 (2&#x2009;:&#x2009;1).
 Associatevs.co-former fluorescence properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              807
_journal_paper_doi               10.1039/C7CE01851G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2(C6 H3 F4 N), C12 H24 O6'
_chemical_formula_sum            'C24 H30 F8 N2 O6'
_chemical_formula_weight         594.50
_chemical_melting_point          363
_chemical_name_systematic
; 
 2,3,5,6-tetrafluoroaniline and 18-crown-6 2:1 associate 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-19 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                117.412(2)
_cell_angle_beta                 103.573(2)
_cell_angle_gamma                100.167(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5736(3)
_cell_length_b                   9.9242(4)
_cell_length_c                   10.1058(5)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.38
_cell_volume                     700.49(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19988
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.9118
_exptl_absorpt_correction_T_min  0.8700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: t-BuOMe'
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.141(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0966P)^2^+0.2718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                2451
_reflns_number_total             3199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01851g2.cif
_cod_data_source_block           2Ccr-m926
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229852--7229857.cif.
;
_cod_original_cell_volume        700.49(5)
_cod_database_code               7229857