Synthon preference in the cocrystal of 3,4,5-trifluorophenylboronic acid with urea
Kopczyńska, Karolina; Marek, Paulina H.; Banaś, Bartłomiej; Madura, Izabela D.; Acta Crystallographica Section C 73 (2017) 889–895; doi:10.1107/S2053229617013675

data_2020908
_publ_section_title
;
 Synthon preference in the cocrystal of 3,4,5-trifluorophenylboronic acid
 with urea
;
_journal_coeditor_code           LY3050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              889
_journal_page_last               895
_journal_paper_doi               10.1107/S2053229617013675
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C6 H4 B F3 O2, C H4 N2 O'
_chemical_formula_moiety         'C6 H4 B F3 O2, C H4 N2 O'
_chemical_formula_sum            'C7 H8 B F3 N2 O3'
_chemical_formula_weight         235.96
_chemical_name_common
;
3,4,5-Triflurophenylboronic acid--urea (1/1)
;
_chemical_name_systematic
;
3,4,5-Triflurophenylboronic acid--carbonic diamide (1/1)
;
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 118.304(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5305(6)
_cell_length_b                   8.2823(4)
_cell_length_c                   11.5020(6)
_cell_measurement_reflns_used    3180
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      66.5900
_cell_measurement_theta_min      6.8930
_cell_volume                     967.11(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2004),
CrystalExplorer (Wolff  <i>et al.</i>, 2012),
GaussView (Dennington <i>et al.</i>, 2009),
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009),
PLATON (Spek, 2009) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8913
_diffrn_reflns_theta_full        67.235
_diffrn_reflns_theta_max         67.235
_diffrn_reflns_theta_min         4.355
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1720
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.2553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1404
_reflns_number_total             1720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ly3050sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        967.11(10)
_cod_database_code               2020908
_cod_database_fobs_code          2020908
_shelx_hkl_checksum              56839
_shelx_res_checksum              35051