Arylethynyl Derivatives of the Dihydroazulene/Vinylheptafulvene Photo/Thermoswitch: Tuning the Switching Event
Søren Lindbaek Broman; Michael Åxman Petersen; Christian G. Tortzen; Anders Kadziola; Kristine Kilså; Mogens Brøndsted Nielsen; Journal of the American Chemical Society 132 (2010) 9165–9174; doi:10.1021/ja103235g

data_4102627
_publ_section_title
;
 Arylethynyl Derivatives of the Dihydroazulene/Vinylheptafulvene
 Photo/Thermoswitch: Tuning the Switching Event
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9165
_journal_page_last               9174
_journal_paper_doi               10.1021/ja103235g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C38 H58 N2 O Si2'
_chemical_formula_weight         615.04
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97/maXus
_cell_angle_alpha                95.927(7)
_cell_angle_beta                 103.375(7)
_cell_angle_gamma                96.072(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7850(5)
_cell_length_b                   10.9780(12)
_cell_length_c                   11.4030(11)
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      1.85
_cell_volume                     934.54(15)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25406
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     284
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+2.0234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                3591
_reflns_number_total             4983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103235g_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4102627