Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic acid
Cárdenas-Valenzuela, A. Jaquelin; González-García, Gerardo; Zárraga- Nuñez, Ramón; Höpfl, Herbert; Campos-Gaxiola, José J.; Cruz-Enríquez, Adriana; Acta Crystallographica Section E 74 (2018) 441–444; doi:10.1107/S2056989018003146

data_2242404
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic
 acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              441
_journal_page_last               444
_journal_paper_doi               10.1107/S2056989018003146
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C7 H6 B N O2'
_chemical_formula_moiety         'C7 H6 B N O2'
_chemical_formula_sum            'C7 H6 B N O2'
_chemical_formula_weight         146.94
_chemical_name_systematic
;
3-Cyanophenylboronic acid
;
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.472(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8064(2)
_cell_length_b                   16.1560(10)
_cell_length_c                   11.4585(4)
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0530
_cell_measurement_theta_min      4.3500
_cell_volume                     703.36(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0945
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku OD SuperNova Single source at offset EosS2
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7332
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.563
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.476
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.199
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0566P)^2^+0.1839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                1347
_reflns_number_total             1434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5425sup1.cif
_cod_data_source_block           I
_cod_database_code               2242404
_cod_database_fobs_code          2242404
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.980