On the nature of the B...N interaction and the conformational flexibility of arylboronic azaesters.
Durka, Krzysztof; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof; Physical chemistry chemical physics : PCCP 12 (2010) 13126–13136; doi:10.1039/c0cp00030b

data_7212902
_publ_section_title
;
 On the nature of the B...N interaction and the conformational flexibility
 of arylboronic azaesters.
;
_journal_issue                   40
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              13126
_journal_page_last               13136
_journal_paper_doi               10.1039/c0cp00030b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C14 H20 B1 F2 N1 O2'
_chemical_formula_sum            'C14 H20 B F2 N O2'
_chemical_formula_weight         283.12
_chemical_melting_point          ?
_chemical_name_common            '3,5-diflurophenyl tert-butyl boronic azaester'
_chemical_name_systematic
;
6-tert-butyl-2-(3',5'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocan
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.551(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6681(2)
_cell_length_b                   21.4324(6)
_cell_length_c                   9.8980(3)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      52.1998
_cell_measurement_theta_min      3.5468
_cell_volume                     1380.75(7)
_computing_cell_refinement       'Bruker APEX2 software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction
;
SAINT intergration software, Bruker AXS
SORTAV, R. H. Blessing, Acta Cryst., 1995, A51, 33-38
;
_computing_structure_refinement
;
SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112-122
XD2006, A. Volkov et al., 2006
;
_computing_structure_solution
;
SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112-122
;
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'APEXII CCD camera'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'X-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.530864E-1
_diffrn_orient_matrix_UB_12      0.433861E-1
_diffrn_orient_matrix_UB_13      -0.499095E-2
_diffrn_orient_matrix_UB_21      -0.933281E-1
_diffrn_orient_matrix_UB_22      0.55535E-2
_diffrn_orient_matrix_UB_23      -0.930111E-1
_diffrn_orient_matrix_UB_31      -0.109894
_diffrn_orient_matrix_UB_32      0.162421E-1
_diffrn_orient_matrix_UB_33      0.451343E-1
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            123017
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R. H. Blessing, Cryst. Rev., 1987, 1, 3-58
R. H. Blessing, J. Appl. Cryst., 1989, 22, 396-397
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         52.324
_diffrn_reflns_theta_min         2.312
_diffrn_source                   'rotating-anode X-ray source'
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.006
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R. H. Blessing, Acta Cryst., 1995, A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         11742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.04
_refine_ls_R_factor_gt           0.02
_refine_ls_R_Fsqd_factor         0.022
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                12353
_reflns_number_total             15927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cp00030b.txt
_cod_data_source_block           1_xd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_diffrn_radiation_probe' value
'X-ray' changed to 'x-ray' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H20 B1 F2 N1 O2'
_cod_database_code               7212902