Interplay of phenyl–perfluorophenyl stacking, C–H⋯F, C–F⋯π and F⋯F interactions in some crystalline aromatic azinesElectronic supplementary information (ESI) available: experimental powder X-ray diffraction spectra. See http://www.rsc.org/suppdata/cc/b2/b202181a/
Vangala, Venu R.; Nangia, Ashwini; Lynch, Vincent M.; Chemical Communications  (2002) 1304–; doi:10.1039/b202181a

data_7114295
_publ_section_title
;
 Interplay of phenyl--perfluorophenyl stacking, C--H&#x22EF;F,
 C--F&#x22EF;\p and F&#x22EF;F interactions in some crystalline aromatic
 azinesElectronic supplementary information (ESI) available: experimental
 powder X-ray diffraction spectra. See
 http://www.rsc.org/suppdata/cc/b2/b202181a/
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1304
_journal_paper_doi               10.1039/b202181a
_journal_year                    2002
_chemical_formula_moiety         'C14 H7 F5 N2'
_chemical_formula_sum            'C14 H7 F5 N2'
_chemical_formula_weight         298.22
_chemical_melting_point          390
_chemical_name_common            'Benzaldehyde pentafluoromethylidenehydrazone'
_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                102.927(2)
_cell_angle_beta                 92.143(2)
_cell_angle_gamma                91.222(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9053(2)
_cell_length_b                   7.4709(3)
_cell_length_c                   14.3540(5)
_cell_measurement_reflns_used    2294
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     616.50(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection
'Collect data collection software, Nonius 1998.'
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    'ORTEP and PLUTON'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus for the X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4344
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        'less than 1'
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9452
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.1217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                2172
_reflns_number_total             2736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202181a.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '390K' was changed to '390' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114295