Three-component reaction discovery enabled by mass spectrometry of self-assembled monolayers.
Montavon, Timothy J.; Li, Jing; Cabrera-Pardo, Jaime R; Mrksich, Milan; Kozmin, Sergey A.; Nature chemistry 4 (2012) 45–51; doi:10.1038/nchem.1212

data_1508171
_publ_section_title
;
 Three-component reaction discovery enabled by mass spectrometry of
 self-assembled monolayers.
;
_journal_issue                   1
_journal_name_full               'Nature chemistry'
_journal_page_first              45
_journal_page_last               51
_journal_paper_doi               10.1038/nchem.1212
_journal_volume                  4
_journal_year                    2012
_chemical_formula_sum            'C22 H26 F3 N O3'
_chemical_formula_weight         409.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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                63.547(4)
_cell_angle_beta                 65.449(4)
_cell_angle_gamma                66.927(4)
_cell_formula_units_Z            2
_cell_length_a                   10.305(2)
_cell_length_b                   11.201(3)
_cell_length_c                   11.779(3)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.02
_cell_volume                     1070.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13007
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                3057
_reflns_number_total             5170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1212-s2.cif
_cod_data_source_block           mont01s
_cod_original_cell_volume        1071.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508171