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_4103214
_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            'C35 H22 F6 S2'
_chemical_formula_weight         620.65
_chemical_name_systematic
1,2-dimethyl-8,8,9,9,10,10-hexafluoro-4,14-di(1-naphthyl)-3,15-dithiatetracyclo-[10.3.0.0^2,6^.0^7,11^]pentadeca-4,6(7),11(12),13-tetraene
_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                93.111(2)
_cell_angle_beta                 91.991(2)
_cell_angle_gamma                90.387(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6333(15)
_cell_length_b                   11.8268(18)
_cell_length_c                   24.376(4)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.34
_cell_volume                     2771.3(8)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26603
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.84
_diffrn_standards_decay_%        0.4
_diffrn_standards_number         206
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS; Sheldrick 1996 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         9722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0773
_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^)+(0.0536P)^2^+19.2057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2122
_reflns_number_gt                8943
_reflns_number_total             9722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105356w_si_010.cif
_cod_data_source_block           1c
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by replacing
 the '<', '>' symbols with the '^' symbol. This is the preferred way of
 denoting superscript symbols in CIF files.

 Antanas Vaitkus,
 2018-10-12
;
_cod_original_cell_volume        2771.4(7)
_cod_database_code               4103214