A Diarylethene Cocrystal that Converts Light into Mechanical Work
Masakazu Morimoto; Masahiro Irie; Journal of the American Chemical Society 132 (2010) 14172–14178; doi:10.1021/ja105356w

data_4103212
_publ_contact_author_address
;
Department of Chemistry and Research Center for Smart Molecules 
Rikkyo University
Nishi-Ikebukuro 3-43-1, Toshima-ku, Tokyo 171-8501, Japan
;
_publ_contact_author_email
; 
iriem@rikkyo.ac.jp
;
_publ_contact_author_fax
;
+81-3-3985-2397
;
_publ_contact_author_name
;
Prof. Masahiro Irie
;
_publ_contact_author_phone
;       
+81-3-3985-2397
;
_publ_section_title
;
 A Diarylethene Cocrystal that Converts Light into Mechanical Work
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14172
_journal_page_last               14178
_journal_paper_doi               10.1021/ja105356w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C55 H22 F22 S2'
_chemical_formula_weight         1164.85
_chemical_name_systematic
; 
1,2-Bis(2-methyl-5-(1-naphthyl)-3-thienyl)perfluorocyclopentene 
and perfluoronaphthalene 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.987(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   37.113(6)
_cell_length_b                   8.4961(15)
_cell_length_c                   7.3282(13)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.21
_cell_volume                     2298.1(7)
_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      93(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9389
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        1.7
_diffrn_standards_number         91
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.8080
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS; Sheldrick 1996 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0932P)^2^+2.2461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                4368
_reflns_number_total             4571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105356w_si_007.cif
_cod_data_source_block           1oFN
_cod_database_code               4103212