Photochemical control of a highly efficient addition reaction between electron-rich alkynes and tetracyanoethylene
Masakazu Morimoto; Kimie Murata; Tsuyoshi Michinobu; Chem.Commun. 47 (2011) 9819–; doi:10.1039/c1cc13476k

data_7106805
_publ_section_title
;
 Photochemical control of a highly efficient addition reaction between
 electron-rich alkynes and tetracyanoethylene
;
_journal_name_full               Chem.Commun.
_journal_page_first              9819
_journal_paper_doi               10.1039/c1cc13476k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C31 H23 F6 N S2'
_chemical_formula_weight         587.62
_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                73.8990(10)
_cell_angle_beta                 82.837(2)
_cell_angle_gamma                77.2150(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2172(10)
_cell_length_b                   14.1305(12)
_cell_length_c                   18.2407(16)
_cell_measurement_reflns_used    7004
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.17
_cell_volume                     2702.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29530
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        3
_diffrn_standards_number         123
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9258
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1997
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         10958
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0783P)^2^+1.9096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                8857
_reflns_number_total             10958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13476k.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106805