Altering the Static Dipole on Surfaces through Chemistry: Molecular Films of Zwitterionic Quinonoids
Lucie Routaboul; Pierre Braunstein; Jie Xiao; Zhengzheng Zhang; Peter A. Dowben; Guillaume Dalmas; Victor Da Costa; Olivier Félix; Gero Decher; Luis G. Rosa; Bernard Doudin; Journal of the American Chemical Society 134 (2012) 8494–8506; doi:10.1021/ja212104b

data_4117946
_publ_contact_author_address
;Laboratoire de Chimie de Coordination, 
Institut de Chimie (UMR 7177 CNRS), 
Universit\'e Louis Pasteur, 
4 rue Blaise Pascal, F-67070 
Strasbourg Cedex, France, 
;
_publ_contact_author_email       braunstein@unistra.fr
_publ_contact_author_fax         '+33 368851322'
_publ_contact_author_name        'Dr. Pierre Braunstein'
_publ_contact_author_phone       '+33 368851308'
_publ_section_title
;
 Altering the Static Dipole on Surfaces through Chemistry: Molecular Films
 of Zwitterionic Quinonoids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8494
_journal_page_last               8506
_journal_paper_doi               10.1021/ja212104b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C14 H22 N2 O2 S2'
_chemical_formula_sum            'C14 H22 N2 O2 S2'
_chemical_formula_weight         314.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                104.132(4)
_cell_angle_beta                 91.046(3)
_cell_angle_gamma                94.447(4)
_cell_formula_units_Z            2
_cell_length_a                   5.3008(4)
_cell_length_b                   9.8123(7)
_cell_length_c                   15.3621(9)
_cell_measurement_reflns_used    4182
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      0.988
_cell_volume                     771.94(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4283
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.86
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0879P)^2^+1.2627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                2043
_reflns_number_total             2748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja212104b_si_002_3.cif
_cod_data_source_block           Lucie1
_cod_database_code               4117946