Two forms of (naphthalen-1-yl)boronic acid
Bemisderfer, Kayleigh; Nazarenko, Alexander Y.; Acta Crystallographica Section E 72 (2016) 1285–1289; doi:10.1107/S2056989016012494

data_2241812
_publ_section_title
;
 Two forms of (naphthalen-1-yl)boronic acid
;
_journal_coeditor_code           HB7602
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1285
_journal_page_last               1289
_journal_paper_doi               10.1107/S2056989016012494
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C10 H9 B O2'
_chemical_formula_moiety         'C10 H9 B O2'
_chemical_formula_sum            'C10 H9 B O2'
_chemical_formula_weight         171.98
_chemical_name_common            '1-naphthalene boronic acid'
_chemical_name_systematic
;
(Naphthalen-1-yl)boronic acid
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6655(4)
_cell_length_b                   6.2286(3)
_cell_length_c                   29.1778(13)
_cell_measurement_reflns_used    9127
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      78.21
_cell_measurement_theta_min      3.03
_cell_volume                     1756.58(14)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and
<i>CrystalExplorer</i> (Spackman & Jayatilaka, 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and PLATON (Spek,
2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            52115
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.663
_diffrn_reflns_theta_min         3.029
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.592
_exptl_crystal_size_mid          0.444
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.153
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1548 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3764
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0563P)^2^+0.2507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                3447
_reflns_number_total             3764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7602sup1.cif
_cod_data_source_block           1
_cod_database_code               2241812
_cod_database_fobs_code          2241812
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.910
_shelx_hkl_checksum              22919
_shelx_res_checksum              5471