On molecular complexes derived from amino acids and nicotinamides in combination with boronic acids
Hernández-Paredes, Javier; Olvera-Tapia, Ana L.; Arenas-García, Jenniffer I.; Höpfl, Herbert; Morales-Rojas, Hugo; Herrera-Ruiz, Dea; Gonzaga-Morales, Ana I.; Rodríguez-Fragoso, Lourdes; CrystEngComm 17 (2015) 5166–; doi:10.1039/C4CE01934B

data_7219126
_publ_section_title
;
 On molecular complexes derived from amino acids and nicotinamides in
 combination with boronic acids
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5166
_journal_paper_doi               10.1039/C4CE01934B
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H6 B I O2, C5 H9 N O2'
_chemical_formula_sum            'C11 H15 B I N O4'
_chemical_formula_weight         362.95
_chemical_name_common
'cocrystal (I) of 4-iodophenylboronic acid with L-proline (1:1)'
_chemical_properties_physical    moisture-sensitive
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2014-12-09 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.2942(21)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.493(6)
_cell_length_b                   7.8123(33)
_cell_length_c                   6.5850(27)
_cell_measurement_temperature    293
_cell_volume                     683.0(5)
_computing_cell_refinement       Topas
_computing_data_reduction        Topas
_computing_molecular_graphics    'Mercury 3.3.2'
_computing_publication_material  'GSAS, WINGX and Platon'
_computing_structure_refinement  GSAS
_computing_structure_solution    Topas
_diffrn_ambient_temperature      293
_diffrn_detector                 'position sensitive detector'
_diffrn_detector_type            LynxEye
_diffrn_measurement_device_type  'Bruker D8 ADVANCE'
_diffrn_radiation_monochromator  'Ge (111)'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   X-ray
_diffrn_source_type              'Bruker AXS'
_exptl_absorpt_coefficient_mu    18.470
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_recrystallization_method
'Solvent assisted grinding: methanol, ethanol, acetonitrile, acet., acetone-water, 2-propanol and THF'
_pd_char_colour                  white
_pd_char_particle_morphology     'white powder (visual)'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01947
_pd_meas_2theta_range_max        48.84969
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        2253
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.019
_pd_proc_2theta_range_max        48.85039
_pd_proc_2theta_range_min        5.0007
_pd_proc_info_excluded_regions   '31.6-31.8 and 45.3-45.6, impurity present'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    673.793     2:   -399.624     3:    126.654     4:   -31.8702    
      5:    21.8503     6:   -42.8202     7:    45.9706     8:   -23.0519    
      9:    14.9235    10:    11.1692    11:   -10.2477    12:    4.01710    
     13:    1.99611    14:    2.98150    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function
;
CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0456
_pd_proc_ls_prof_wR_expected     0.0323
_pd_proc_ls_prof_wR_factor       0.0615
_pd_spec_mounting                'Packed between thin slides of cellophane'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_equat              10
_refine_ls_goodness_of_fit_all   1.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06190
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c4ce01934b2.cif
_cod_data_source_block           ?
_cod_depositor_comments
'Adding full bibliography for 7219125--7219132.cif.'
_cod_original_cell_volume        683.0(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7219126