Self-Assembled Monolayers of 7-(10-Thiodecoxy)coumarin on Gold: Synthesis, Characterization, and Photodimerization
Weijin Li; Vincent Lynch; Heike Thompson; Marye Anne Fox; Journal of the American Chemical Society 119 (1997) 7211–7217; doi:10.1021/ja970633m

data_4116996
_publ_section_title
;
 Self-Assembled Monolayers of 7-(10-Thiodecoxy)coumarin on Gold:
 Synthesis, Characterization, and Photodimerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7211
_journal_page_last               7217
_journal_paper_doi               10.1021/ja970633m
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C19 H26 O3 S'
_chemical_formula_weight         334.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1210(10)
_cell_length_b                   38.907(7)
_cell_length_c                   11.030(2)
_cell_measurement_temperature    183(2)
_cell_volume                     1764.9(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5203
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.196
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0121(28)
_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_all   1.202
_refine_ls_goodness_of_fit_obs   1.320
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_restrained_S_obs      1.320
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_obs          0.0958
_refine_ls_shift/esd_max         -0.106
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+2.5479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2468
_refine_ls_wR_factor_obs         0.2178
_reflns_number_observed          2372
_reflns_number_total             3554
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja970633m.cif
_cod_data_source_block           ja970633m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+2.5479P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+2.5479P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116996