Lewis acid enhanced switching of the 1,1-dicyanodihydroazulene/vinylheptafulvene photo/thermoswitch
Christian Richard Parker; Christian Gregers Tortzen; Søren Lindbaek Broman; Magnus Schau-Magnussen; Mogens Brønsted Nielsen; Chem.Commun. 47 (2011) 6102–; doi:10.1039/c1cc10804b

data_7106436
_publ_section_title
;
 Lewis acid enhanced switching of the
 1,1-dicyanodihydroazulene/vinylheptafulvene photo/thermoswitch
;
_journal_name_full               Chem.Commun.
_journal_page_first              6102
_journal_paper_doi               10.1039/c1cc10804b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C25 H17 Cl N2 O'
_chemical_formula_sum            'C25 H17 Cl N2 O'
_chemical_formula_weight         396.86
_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
_cell_angle_alpha                91.452(12)
_cell_angle_beta                 96.337(10)
_cell_angle_gamma                96.790(10)
_cell_formula_units_Z            4
_cell_length_a                   8.3826(11)
_cell_length_b                   13.9767(17)
_cell_length_c                   16.7662(20)
_cell_measurement_reflns_used    37653
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.22
_cell_volume                     1937.2(4)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.1168
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70576
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.056
_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     523
_refine_ls_number_reflns         8895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0315P)^2^+1.3811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                7394
_reflns_number_total             8895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10804b.txt
_cod_data_source_block           kcd837
_cod_original_cell_volume        1937.2(3)
_cod_database_code               7106436