Crystal structure of (2',3,6'-trichlorobiphenyl-2-yl)boronic acid tetrahydrofuran monosolvate
Durka, Krzysztof; Kliś, Tomasz; Serwatowski, Janusz; Acta Crystallographica Section E 71 (2015) 1471–1474; doi:10.1107/S205698901502054X

data_2241297
_publ_section_title
;
 Crystal structure of (2',3,6'-trichlorobiphenyl-2-yl)boronic acid
 tetrahydrofuran monosolvate
;
_journal_coeditor_code           SJ5482
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1471
_journal_page_last               1474
_journal_paper_doi               10.1107/S205698901502054X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H8 B Cl3 O2, C4 H8 O'
_chemical_formula_moiety         'C12 H8 B Cl3 O2, C4 H8 O'
_chemical_formula_sum            'C16 H16 B Cl3 O3'
_chemical_formula_weight         373.45
_chemical_melting_point          411
_chemical_name_systematic
;
(2',3,6'-Trichlorobiphenyl-2-yl)boronic acid
tetrahydrofuran monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                98.683(3)
_cell_angle_beta                 97.737(3)
_cell_angle_gamma                99.398(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3306(3)
_cell_length_b                   8.7122(2)
_cell_length_c                   12.4307(4)
_cell_measurement_reflns_used    14113
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.3510
_cell_measurement_theta_min      2.3770
_cell_volume                     868.07(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      130.0(10)
_diffrn_detector_area_resol_mean 5.2195
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28647
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.609
_diffrn_reflns_theta_min         2.408
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       fragment
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.3549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                5162
_reflns_number_total             6107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5482sup1.cif
_cod_data_source_block           I
_cod_database_code               2241297
_cod_database_fobs_code          2241297
_shelx_hkl_checksum              17817
_shelx_res_checksum              91060
_shelxl_version_number           .2013