Relationship between Tribology and Optics in Thin Films of Mechanically Oriented Nanocrystals
Liana Wong; Chunhua Hu; Ruthanne Paradise; Zina Zhu; Alexander Shtukenberg; Bart Kahr; Journal of the American Chemical Society 134 (2012) 12245–12251; doi:10.1021/ja304799a

data_4118354
_publ_section_title
;
 Relationship between Tribology and Optics in Thin Films of Mechanically
 Oriented Nanocrystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12245
_journal_page_last               12251
_journal_paper_doi               10.1021/ja304799a
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C28 H33 K N4 O19 S'
_chemical_formula_weight         800.74
_chemical_name_systematic
; 
 ? 
;
_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                102.8610(10)
_cell_angle_beta                 98.7200(10)
_cell_angle_gamma                101.1810(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3294(4)
_cell_length_b                   14.3335(7)
_cell_length_c                   15.5664(8)
_cell_measurement_reflns_used    8485
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.55
_cell_volume                     1740.20(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35513
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0851P)^2^+1.6302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                6163
_reflns_number_total             8670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304799a_si_001.cif
_cod_data_source_block           12bek1h
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4118354