(<i>Z</i>)-3-[(2,4-Dinitrophenyl)hydrazono]-4,4,4-trifluoro-1-(2-thienyl)butan-1-one
Zuo-Liang Jing; Ming Yu; Xin Chen; Chun-Hua Diao; Qi-Liang Deng; Zhi Fan; Acta Crystallographica Section E 61 (2005) o534–o535; doi:10.1107/S1600536805002308

data_2205358
_publ_section_title
(<i>Z</i>)-3-[(2,4-Dinitrophenyl)hydrazono]-4,4,4-trifluoro-1-(2-thienyl)butan-1-one
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o534
_journal_page_last               o535
_journal_paper_doi               10.1107/S1600536805002308
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H9 F3 N4 O5 S'
_chemical_formula_moiety         'C14 H9 F3 N4 O5 S'
_chemical_formula_sum            'C14 H9 F3 N4 O5 S'
_chemical_formula_weight         402.31
_chemical_name_systematic
;
(Z)-3-[(2,4-Dinitrophenyl)hydrazono]-4,4,4-trifluoro-1-(2-thienyl)butan-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.642(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8629(14)
_cell_length_b                   18.290(5)
_cell_length_c                   18.403(6)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.48
_cell_volume                     1631.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'WinGX (Farrugia, 1999) and SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9336
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0567P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                1853
_reflns_number_total             3324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6044.cif
_cod_data_source_block           I
_cod_original_cell_volume        1631.5(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205358
_cod_database_fobs_code          2205358