<i>N</i>-[3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,6-difluorobenzamide
Liang, Ying; Wei, San; Yang, Zi-Wen; Acta Crystallographica Section E 66 (2010) o2156–; doi:10.1107/S1600536810029612

data_2226923
_publ_section_title
;
 <i>N</i>-[3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,6-difluorobenzamide
;
_journal_coeditor_code           HB5568
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2156
_journal_paper_doi               10.1107/S1600536810029612
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H7 Cl2 F6 N O2'
_chemical_formula_moiety         'C15 H7 Cl2 F6 N O2'
_chemical_formula_sum            'C15 H7 Cl2 F6 N O2'
_chemical_formula_weight         418.12
_chemical_name_common            C~15~H~7~Cl~2~F~6~N~O~2
_chemical_name_systematic
;
<i>N</i>-[3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,6-
difluorobenzamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.426(2)
_cell_length_b                   15.568(4)
_cell_length_c                   22.601(6)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      2.68
_cell_volume                     3316.6(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16415
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0839
_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^)+(0.1378P)^2^+2.4511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                2111
_reflns_number_total             2916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5568.cif
_cod_data_source_block           I
_cod_original_cell_volume        3316.7(15)
_cod_database_code               2226923
_cod_database_fobs_code          2226923