1,3-Bis(4-fluorophenyl)-<i>N</i>,<i>N</i>'-(propane-1,3-diylidene)dihydroxylamine
Samshuddin, S.; Butcher, Ray J.; Akkurt, Mehmet; Narayana, B.; Yathirajan, H. S.; Sarojini, B. K.; Acta Crystallographica Section E 67 (2011) o1954–o1955; doi:10.1107/S1600536811026547

data_2231123
_publ_section_title
;
 1,3-Bis(4-fluorophenyl)-<i>N</i>,<i>N</i>'-(propane-1,3-diylidene)dihydroxylamine
;
_journal_coeditor_code           HB5938
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1954
_journal_page_last               o1955
_journal_paper_doi               10.1107/S1600536811026547
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H12 F2 N2 O2'
_chemical_formula_moiety         'C15 H12 F2 N2 O2'
_chemical_formula_sum            'C15 H12 F2 N2 O2'
_chemical_formula_weight         290.27
_chemical_name_common
;
1,3-Bis(4-fluorophenyl)-<i>N</i>,<i>N</i>'-(propane-1,3-
diylidene)dihydroxylamine
;
_chemical_name_systematic
;
<i>N</i>-[1,3-bis(4-fluorophenyl)-3-(hydroxyimino)propylidene]hydroxylamine
;
_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
_cell_angle_alpha                86.419(6)
_cell_angle_beta                 79.205(7)
_cell_angle_gamma                89.932(5)
_cell_formula_units_Z            4
_cell_length_a                   9.9233(7)
_cell_length_b                   10.4236(6)
_cell_length_c                   13.2422(11)
_cell_measurement_reflns_used    1758
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      73.38
_cell_measurement_theta_min      4.54
_cell_volume                     1342.78(17)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 1997)'
_computing_publication_material
'<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7806
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         5.28
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0825
_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^)+(0.0848P)^2^+1.1870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                5008
_reflns_number_total             7849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5938.cif
_cod_data_source_block           I
_cod_database_code               2231123
_cod_database_fobs_code          2231123