The Recognition and Sensing of Anions through "Positive Allosteric Effects" Using Simple Urea–Amide Receptors
Cidália M. G. dos Santo; Thomas McCabe; Graeme W. Watson; Paul E. Kruger; Thorfinnur Gunnlaugsson; Journal of Organic Chemistry 73 (2008) 9235–9244; doi:10.1021/jo8014424

data_4023896
_publ_section_title
;
 The Recognition and Sensing of Anions through "Positive
 Allosteric Effects" Using Simple Urea--Amide Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9235
_journal_page_last               9244
_journal_paper_doi               10.1021/jo8014424
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C17 H18 F3 N3 O3'
_chemical_formula_weight         369.34
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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                87.993(13)
_cell_angle_beta                 89.247(17)
_cell_angle_gamma                88.20(2)
_cell_formula_units_Z            1
_cell_length_a                   4.649(3)
_cell_length_b                   6.738(5)
_cell_length_c                   13.324(10)
_cell_measurement_temperature    108(2)
_cell_volume                     416.9(5)
_computing_cell_refinement       Crystalclear
_computing_data_collection       Crystalclear
_computing_data_reduction        Crystalclear
_computing_molecular_graphics    SHELXS
_computing_publication_material  SHELXS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      108(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8994
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_diffrn_reflns_theta_max         31.24
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(8)
_refine_ls_extinction_coef       0.070(11)
_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_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4404
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                3209
_reflns_number_total             4404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8014424_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2020-08-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C8.50 H9 Cl0 F1.50 N1.50 O1.50'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     184.67
_cod_database_code               4023896