#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/63/1506399.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1506399
loop_
_publ_author_name
'Phillips, J. A.'
'Giesen, D. J.'
'Wells, N. P.'
'Halfen, J. A.'
'Knutson, C. C.'
'Wrass, J. P.'
_publ_section_title
;
 Condensed-phase effects on the structural properties of C6H5CN-BF3 and
 (CH3)3CCN-BF3: IR spectra, crystallography, and computations.
;
_journal_issue                   36
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              8199
_journal_page_last               8208
_journal_paper_doi               10.1021/jp052495q
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'C7 H5 B F3 N'
_chemical_formula_weight         170.93
_chemical_name_common            152002
_chemical_name_systematic        Benzonitrile-BF3
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.404(2)
_cell_length_b                   8.678(2)
_cell_length_c                   4.8560(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      9.98
_cell_volume                     733.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius MACH3S'
_diffrn_measurement_method       'Omege 2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0017
_diffrn_reflns_av_sigmaI/netI    0.0100
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            764
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+0.3496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                668
_reflns_number_total             763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp052495qsi20050512_092842.cif
_cod_data_source_block           152002
_cod_database_code               1506399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.43381(13) 0.2500 0.0510(5) 0.0169(5) Uani 1 2 d S
F1 F 0.36720(7) 0.2500 -0.0974(3) 0.0232(4) Uani 1 2 d S
F2 F 0.44357(5) 0.11859(11) 0.20114(19) 0.0241(3) Uani 1 1 d .
N1 N 0.50281(10) 0.2500 -0.1760(4) 0.0169(4) Uani 1 2 d S
C1 C 0.54905(12) 0.2500 -0.3407(4) 0.0161(5) Uani 1 2 d S
C2 C 0.60735(11) 0.2500 -0.5490(4) 0.0159(5) Uani 1 2 d S
C3 C 0.63447(8) 0.10922(17) -0.6493(3) 0.0188(4) Uani 1 1 d .
C4 C 0.69050(9) 0.11072(17) -0.8513(3) 0.0202(4) Uani 1 1 d .
C5 C 0.71879(12) 0.2500 -0.9501(5) 0.0193(5) Uani 1 2 d S
H3 H 0.6162(9) 0.016(2) -0.578(4) 0.021(4) Uiso 1 1 d .
H4 H 0.7088(9) 0.013(2) -0.924(4) 0.025(5) Uiso 1 1 d .
H5 H 0.7580(15) 0.2500 -1.088(6) 0.023(6) Uiso 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.0181(11) 0.0188(11) 0.0139(11) 0.000 0.0032(9) 0.000
F1 0.0178(6) 0.0271(7) 0.0247(7) 0.000 -0.0026(5) 0.000
F2 0.0264(5) 0.0245(6) 0.0213(5) 0.0075(4) 0.0041(4) 0.0000(4)
N1 0.0189(9) 0.0162(8) 0.0156(9) 0.000 0.0012(8) 0.000
C1 0.0183(10) 0.0149(9) 0.0150(10) 0.000 -0.0030(9) 0.000
C2 0.0151(9) 0.0207(10) 0.0118(10) 0.000 -0.0006(8) 0.000
C3 0.0200(8) 0.0181(7) 0.0183(7) 0.0027(6) 0.0008(6) 0.0005(5)
C4 0.0207(8) 0.0202(8) 0.0196(8) -0.0009(6) 0.0019(6) 0.0039(6)
C5 0.0166(10) 0.0259(11) 0.0153(10) 0.000 0.0029(8) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F2 B1 F2 113.42(18) 7_565 .
F2 B1 F1 112.83(11) 7_565 .
F2 B1 F1 112.83(11) . .
F2 B1 N1 105.64(12) 7_565 .
F2 B1 N1 105.64(12) . .
F1 B1 N1 105.59(17) . .
C1 N1 B1 177.72(19) . .
N1 C1 C2 179.9(2) . .
C3 C2 C3 121.92(18) 7_565 .
C3 C2 C1 119.04(9) 7_565 .
C3 C2 C1 119.04(9) . .
C4 C3 C2 118.50(14) . .
C3 C4 C5 120.16(14) . .
C4 C5 C4 120.7(2) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F2 1.3642(16) 7_565
B1 F2 1.3642(16) .
B1 F1 1.365(3) .
B1 N1 1.630(3) .
N1 C1 1.135(3) .
C1 C2 1.433(3) .
C2 C3 1.3973(18) 7_565
C2 C3 1.3973(18) .
C3 C4 1.383(2) .
C4 C5 1.3904(19) .
C5 C4 1.3904(19) 7_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
F2 B1 N1 C1 -119.77(12) 7_565 .
F2 B1 N1 C1 119.77(12) . .
F1 B1 N1 C1 0.000(3) . .
B1 N1 C1 C2 0(100) . .
N1 C1 C2 C3 89(100) . 7_565
N1 C1 C2 C3 -89(100) . .
C3 C2 C3 C4 0.8(3) 7_565 .
C1 C2 C3 C4 179.69(16) . .
C2 C3 C4 C5 0.1(2) . .
C3 C4 C5 C4 -1.1(3) . 7_565
