A halogen bond-donor amino acid for organocatalysis in water.
Bergamaschi, Greta; Lascialfari, Luisa; Pizzi, Andrea; Martinez Espinoza, Maria Isabel; Demitri, Nicola; Milani, Alberto; Gori, Alessandro; Metrangolo, Pierangelo; Chemical communications (Cambridge, England) 54 (2018) 10718–10721; doi:10.1039/c8cc06010j

data_7122279
_publ_section_title
;
 A halogen bond-donor amino acid for organocatalysis in water.
;
_journal_issue                   76
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10718
_journal_page_last               10721
_journal_paper_doi               10.1039/c8cc06010j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C12 F8 I4, C18 H22 N2 O2'
_chemical_formula_sum            'C30 H22 F8 I4 N2 O2'
_chemical_formula_weight         1102.09
_chemical_melting_point          354.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-03 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.2300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6735(4)
_cell_length_b                   7.2738(2)
_cell_length_c                   29.1480(7)
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.89
_cell_volume                     3514.18(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;     
 ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565
 Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E.,
 Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006).
 J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution
'SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            41129
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.802
_diffrn_reflns_theta_min         3.506
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.619
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.737
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         10820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+1.8410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6633
_reflns_number_total             10820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06010j2.cif
_cod_data_source_block           dmab_ditfb_0m
_cod_depositor_comments
'Adding full bibliography for 7122278--7122279.cif.'
_cod_database_code               7122279
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              81371