Self-Assembled Monolayers of Pseudo-C<sub>2v</sub>-Symmetric, Low-Band-Gap Areneoxazolethiolates on Gold Surfaces.
Partes, Christoph; Yildirim, Can; Schuster, Swen; Kind, Martin; Bats, Jan W.; Zharnikov, Michael; Terfort, Andreas; Langmuir : the ACS journal of surfaces and colloids 32 (2016) 11474–11484; doi:10.1021/acs.langmuir.6b03055

data_4516591
_publ_section_title
;
 Self-Assembled Monolayers of Pseudo-C<sub>2v</sub>-Symmetric,
 Low-Band-Gap Areneoxazolethiolates on Gold Surfaces.
;
_journal_issue                   44
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              11474
_journal_page_last               11484
_journal_paper_doi               10.1021/acs.langmuir.6b03055
_journal_volume                  32
_journal_year                    2016
_chemical_formula_moiety         'C11 H7 N O S'
_chemical_formula_sum            'C11 H7 N O S'
_chemical_formula_weight         201.24
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 93.9420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4892(18)
_cell_length_b                   13.1410(13)
_cell_length_c                   7.5192(7)
_cell_measurement_reflns_used    4969
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1822.6(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  Siemens_SMART_1K_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9598
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  900
_diffrn_standards_number         178
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0463
_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^)+(0.049P)^2^+2.8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                1408
_reflns_number_total             1851
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            la6b03055_si_002.cif
_cod_data_source_block           partes1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516591