Activation and de-activation of fluorine synthons by nitrogen substitution in fluorinated aza-distyrylbenzenes
Collas, Alain; De Borger, Roeland; Amanova, Tatyana; Blockhuys, Frank; CrystEngComm 13 (2011) 702–; doi:10.1039/c0ce00319k

data_7205284
_publ_section_title
;
 Activation and de-activation of fluorine synthons by nitrogen
 substitution in fluorinated aza-distyrylbenzenes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              702
_journal_paper_doi               10.1039/c0ce00319k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H6 F10 N2'
_chemical_formula_sum            'C20 H6 F10 N2'
_chemical_formula_weight         464.27
_chemical_melting_point          448
_chemical_name_common
;N,N'-bis(2,3,4,5,6-pentafluorobenzylidene)-1,4-
phenylenediamine
;
_chemical_name_systematic
;
N,N'-bis(2,3,4,5,6-pentafluorobenzylidene)-1,4-phenylenediamine
;
_space_group_IT_number           2
_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
_cell_angle_alpha                109.78(2)
_cell_angle_beta                 102.35(3)
_cell_angle_gamma                96.13(3)
_cell_formula_units_Z            1
_cell_length_a                   5.846(2)
_cell_length_b                   7.929(2)
_cell_length_c                   10.331(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.22
_cell_measurement_theta_min      6.00
_cell_volume                     431.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta 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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2612
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        27
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             230.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0562
_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^)+(0.1172P)^2^+0.0231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                1219
_reflns_number_total             1571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00319K.TXT
_cod_data_source_block           pf345mpa
_cod_original_cell_volume        431.8(2)
_cod_database_code               7205284