2,2,2-Trifluoro-1-[3-(2,2,2-trifluoroacetyl)azulen-1-yl]ethanone
Förster, Sebastian; Eissmann, Frank; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 67 (2011) o1419–; doi:10.1107/S1600536811017569

data_2230366
_publ_section_title
;
 2,2,2-Trifluoro-1-[3-(2,2,2-trifluoroacetyl)azulen-1-yl]ethanone
;
_journal_coeditor_code           IM2284
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1419
_journal_paper_doi               10.1107/S1600536811017569
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H6 F6 O2'
_chemical_formula_moiety         'C14 H6 F6 O2'
_chemical_formula_sum            'C14 H6 F6 O2'
_chemical_formula_weight         320.19
_chemical_name_systematic
;
2,2,2-Trifluoro-1-[3-(2,2,2-trifluoroacetyl)azulen-1-yl]ethanone
;
_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                81.544(2)
_cell_angle_beta                 83.310(2)
_cell_angle_gamma                80.009(2)
_cell_formula_units_Z            4
_cell_length_a                   7.1634(2)
_cell_length_b                   10.8681(4)
_cell_length_c                   16.3286(5)
_cell_measurement_reflns_used    6112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      2.90
_cell_volume                     1232.92(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20089
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0465P)^2^+0.5715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                3680
_reflns_number_total             5321
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2284.cif
_cod_data_source_block           I
_cod_database_code               2230366
_cod_database_fobs_code          2230366