Pronounced effects on switching efficiency of diarylcycloalkenes upon cycloalkene ring contraction
Dmytro Sysoiev; Tetyana Yushchenko; Elke Scheer; Ulrich Groth; Ulrich E. Steiner; Thomas E. Exner; Thomas Huhn; Chem.Commun. 48 (2012) 11355–; doi:10.1039/c2cc35726g

data_7108579
_publ_section_title
;
 Pronounced effects on switching efficiency of diarylcycloalkenes upon
 cycloalkene ring contraction
;
_journal_name_full               Chem.Commun.
_journal_page_first              11355
_journal_paper_doi               10.1039/c2cc35726g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         '2(C26 H30 F4 O6), 0.5(C6 H14)'
_chemical_formula_sum            'C55 H67 F8 O12'
_chemical_formula_weight         1072.09
_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                79.851(10)
_cell_angle_beta                 89.064(11)
_cell_angle_gamma                73.078(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9425(16)
_cell_length_b                   12.8801(16)
_cell_length_c                   20.430(3)
_cell_measurement_reflns_used    19062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      1.66
_cell_volume                     2709.8(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.1199
_diffrn_reflns_av_sigmaI/netI    0.1227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39119
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.7936
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
'X-SHAPE 2.07 (03-Aug-2005) Stoe & Cie, Darmstadt, Germany'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         11518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                6085
_reflns_number_total             11518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35726g.txt
_cod_data_source_block           shelxl
_cod_database_code               7108579