A Highly Efficient Silole-Containing Dithienylethene with Excellent Thermal Stability and Fatigue Resistance: A Promising Candidate for Optical Memory Storage Materials.
Chan, Jacky Chi-Hung; Lam, Wai Han; Yam, Vivian Wing-Wah; Journal of the American Chemical Society  (2014) 141126091854009–; doi:10.1021/ja5101855

data_4123050
_publ_section_title
;
 A Highly Efficient Silole-Containing Dithienylethene with Excellent
 Thermal Stability and Fatigue Resistance: A Promising Candidate for
 Optical Memory Storage Materials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141126091854009
_journal_paper_doi               10.1021/ja5101855
_journal_year                    2014
_chemical_formula_moiety         'C24 H24 S3 Si'
_chemical_formula_sum            'C24 H24 S3 Si'
_chemical_formula_weight         436.70
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3041(19)
_cell_length_b                   17.6314(18)
_cell_length_c                   14.4784(15)
_cell_measurement_reflns_used    25164
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.63
_cell_volume                     4672.6(8)
_computing_cell_refinement       'SAINT (Bruker AXS Inc, 2006)'
_computing_data_collection       'SMART (Bruker AXS Inc, 1998)'
_computing_data_reduction        'SAINT (Bruker AXS Inc, 2006)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w & \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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25164
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.8891
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack (1983). Friedel pairs.'
_refine_ls_abs_structure_Flack   0.46(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.4882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                6732
_reflns_number_total             8143
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja5101855_si_002.cif
_cod_data_source_block           wt2449w-shelxl
_cod_database_code               4123050