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_7122278
_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_absolute_configuration ad
_chemical_formula_moiety
'C9 H6 F4 I N O2, 0.333(C3 H6 O), 0.333(H2 O)'
_chemical_formula_sum            'C10 H8.67 F4 I N O2.67'
_chemical_formula_weight         388.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-04-29 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
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_cell_length_c                   18.384(4)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      1.092
_cell_volume                     1854.3(7)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.961
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_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12396
_diffrn_reflns_point_group_measured_fraction_full 0.898
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_diffrn_reflns_theta_full        24.835
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_diffrn_reflns_theta_min         1.092
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.503
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_exptl_crystal_description       Rods
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
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_refine_diff_density_max         3.967
_refine_diff_density_min         -2.556
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_refine_ls_abs_structure_details
;
 Flack x determined using 1921 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8997
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_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1259
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_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+27.3387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.2826
_reflns_Friedel_coverage         0.685
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.798
_reflns_number_gt                6660
_reflns_number_total             8997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06010j2.cif
_cod_data_source_block           FF4I
_cod_depositor_comments
'Adding full bibliography for 7122278--7122279.cif.'
_cod_original_cell_volume        1854.3(6)
_cod_database_code               7122278
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              62284