Crystal Structures and Triboluminescence Based on Trifluoromethyl and Pentafluorosulfanyl Substituted AsymmetricN-Phenyl Imide Compounds
Nakayama, Hikaru; Nishida, Jun-ichi; Takada, Noriyuki; Sato, Hiroyasu; Yamashita, Yoshiro; Chemistry of Materials 24 (2012) 671–; doi:10.1021/cm202650u

data_4001624
_publ_section_title
;
 Crystal Structures and Triboluminescence Based on Trifluoromethyl and
 Pentafluorosulfanyl Substituted AsymmetricN-Phenyl Imide Compounds
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              671
_journal_paper_doi               10.1021/cm202650u
_journal_volume                  24
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C14 H8 F5 N O2 S'
_chemical_formula_sum            'C14 H8 F5 N O2 S'
_chemical_formula_weight         349.27
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.2084(8)
_cell_length_b                   5.7718(6)
_cell_length_c                   28.328(3)
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.29
_cell_volume                     1342.1(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            8680
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.090
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1201 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     214
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1361P)^2^+3.5480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2467
_reflns_number_gt                2196
_reflns_number_total             2458
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm202650u_si_002.cif
_cod_data_source_block           imide1b
_cod_original_cell_volume        1342.1(3)
_cod_database_code               4001624