3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde
Baktır, Zeliha; Akkurt, Mehmet; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 67 (2011) o1292–o1293; doi:10.1107/S160053681101587X

data_2230412
_publ_section_title
;
 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde
;
_journal_coeditor_code           LH5239
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1292
_journal_page_last               o1293
_journal_paper_doi               10.1107/S160053681101587X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H12 F2 N2 O'
_chemical_formula_moiety         'C16 H12 F2 N2 O'
_chemical_formula_sum            'C16 H12 F2 N2 O'
_chemical_formula_weight         286.28
_chemical_name_systematic
;
3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde
;
_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                96.727(4)
_cell_angle_beta                 90.254(4)
_cell_angle_gamma                116.791(5)
_cell_formula_units_Z            2
_cell_length_a                   6.2141(9)
_cell_length_b                   6.7802(8)
_cell_length_c                   17.9857(9)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3288
_cell_measurement_theta_min      2.2851
_cell_volume                     670.39(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14070
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0812P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                1011
_reflns_number_total             2736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5239.cif
_cod_data_source_block           I
_cod_database_code               2230412
_cod_database_fobs_code          2230412