Shaping Crystals with Light: Crystal-to-Crystal Isomerization and Photomechanical Effect in Fluorinated Azobenzenes
Oleksandr S. Bushuyev; Anna Tomberg; Tomislav Friščić; Christopher J. Barrett; Journal of the American Chemical Society 135 (2013) 12556–12559; doi:10.1021/ja4063019

data_4120387
_publ_section_title
;
 Shaping Crystals with Light: Crystal-to-Crystal Isomerization and
 Photomechanical Effect in Fluorinated Azobenzenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12556
_journal_page_last               12559
_journal_paper_doi               10.1021/ja4063019
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C12 H Br2 F8 N2'
_chemical_formula_sum            'C12 H Br2 F8 N2'
_chemical_formula_weight         484.95
_chemical_name_common            'cis-1, irradiated'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.553(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.894(18)
_cell_length_b                   7.790(16)
_cell_length_c                   10.57(2)
_cell_measurement_temperature    293(2)
_cell_volume                     690(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.407
_diffrn_measured_fraction_theta_max 0.407
_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  0.1379
_diffrn_reflns_av_sigmaI/netI    0.1308
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            984
_diffrn_reflns_theta_full        17.27
_diffrn_reflns_theta_max         17.27
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    5.966
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_F_000             458
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1169
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2855
_refine_ls_wR_factor_ref         0.3035
_reflns_number_gt                142
_reflns_number_total             172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4063019_si_006_6.cif
_cod_data_source_block           cis-1-irradiated
_cod_database_code               4120387