Enhancement of cyclization quantum yields of perfluorodiarylethenes via weak intramolecular interactions
Shouzhi Pu; Chunhong Zheng; Qi Sun; Gang Liu; Congbin Fan; Chem.Commun. 49 (2013) 8036–; doi:10.1039/c3cc44348e

data_7109703
_publ_section_title
;
 Enhancement of cyclization quantum yields of perfluorodiarylethenes via
 weak intramolecular interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              8036
_journal_paper_doi               10.1039/c3cc44348e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C17 H13 F6 N S'
_chemical_formula_weight         377.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 94.157(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9922(12)
_cell_length_b                   8.6729(5)
_cell_length_c                   16.3046(11)
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1581
_cell_measurement_theta_min      2.6563
_cell_volume                     1691.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9695
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.9514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.041
_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     285
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     1292
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0515P)^2^+0.9672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                1964
_reflns_number_total             2986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44348e.txt
_cod_data_source_block           exp_1274
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7109703