3-[(2,4-Dinitrophenyl)hydrazono]-4,4,4-trifluoro-1-phenylbutan-1-one
Jing, Zuo-Liang; Zhang, Shu-Juan; Yang, Nan; Feng, Shou-Chun; Acta Crystallographica Section E 63 (2007) o3203–o3203; doi:10.1107/S1600536807028747

data_2214036
_publ_section_title
;
 3-[(2,4-Dinitrophenyl)hydrazono]-4,4,4-trifluoro-1-phenylbutan-1-one
;
_journal_coeditor_code           AT2327
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3203
_journal_page_last               o3203
_journal_paper_doi               10.1107/S1600536807028747
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H11 F3 N4 O5'
_chemical_formula_moiety         'C16 H11 F3 N4 O5'
_chemical_formula_sum            'C16 H11 F3 N4 O5'
_chemical_formula_weight         396.29
_chemical_name_systematic
;
3-[(2,4-Dinitrophenyl)hydrazono]-4,4,4-trifluoro-1-phenylbutan-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.080(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.670(2)
_cell_length_b                   8.8499(14)
_cell_length_c                   15.846(3)
_cell_measurement_reflns_used    2407
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.67
_cell_volume                     1689.1(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9400
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.2886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                2112
_reflns_number_total             3451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2327.cif
_cod_data_source_block           I
_cod_original_cell_volume        1689.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214036
_cod_database_fobs_code          2214036