#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:59:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180243 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/29/7112988.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_7112988
loop_
_publ_author_name
'Wade, Casey R.'
'Zhao, Haiyan'
'Gabbaï, François P'
_publ_section_title
;
 Stabilization of zwitterionic aryltrifluoroborates against hydrolysis.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6380
_journal_page_last               6381
_journal_paper_doi               10.1039/c0cc02117b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C8 H10 B F3 S'
_chemical_formula_weight         206.03
_chemical_name_systematic
;
?
;
_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'
_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                 102.9180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6172(5)
_cell_length_b                   12.6622(9)
_cell_length_c                   11.2891(8)
_cell_measurement_reflns_used    5491
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      58.936
_cell_measurement_theta_min      4.904
_cell_volume                     921.95(12)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9052
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.9503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0258
_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)+(0.0240P)²+0.6710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                1555
_reflns_number_total             1709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02117b.txt
_cod_data_source_block           h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7112988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S1 S 0.21634(6) 0.06436(3) 0.11841(3) 0.01608(11) Uani 1 1 d .
F1 F 0.41397(14) -0.11975(7) -0.01102(8) 0.0221(2) Uani 1 1 d .
F2 F 0.17497(13) -0.17209(7) 0.09472(8) 0.0242(2) Uani 1 1 d .
F3 F 0.48081(15) -0.26223(7) 0.11454(8) 0.0290(2) Uani 1 1 d .
C1 C 0.4343(2) 0.01759(11) 0.23086(13) 0.0158(3) Uani 1 1 d .
C2 C 0.4971(2) -0.08613(11) 0.21504(13) 0.0160(3) Uani 1 1 d .
C3 C 0.6574(2) -0.12419(12) 0.30818(14) 0.0189(3) Uani 1 1 d .
H3A H 0.7059 -0.1942 0.3025 0.023 Uiso 1 1 calc R
C4 C 0.7478(2) -0.06340(12) 0.40838(14) 0.0210(3) Uani 1 1 d .
H4A H 0.8554 -0.0922 0.4700 0.025 Uiso 1 1 calc R
C5 C 0.6812(2) 0.03928(12) 0.41857(14) 0.0222(3) Uani 1 1 d .
H5A H 0.7445 0.0812 0.4866 0.027 Uiso 1 1 calc R
C6 C 0.5224(2) 0.08081(12) 0.32973(14) 0.0204(3) Uani 1 1 d .
H6A H 0.4747 0.1509 0.3361 0.025 Uiso 1 1 calc R
C7 C 0.2347(2) 0.20567(11) 0.12082(14) 0.0206(3) Uani 1 1 d .
H7A H 0.3450 0.2278 0.0810 0.031 Uiso 1 1 calc R
H7B H 0.2668 0.2304 0.2052 0.031 Uiso 1 1 calc R
H7C H 0.1025 0.2360 0.0776 0.031 Uiso 1 1 calc R
C8 C 0.0087(2) 0.04393(13) 0.19477(15) 0.0231(3) Uani 1 1 d .
H8A H -0.0177 -0.0319 0.1996 0.035 Uiso 1 1 calc R
H8B H -0.1168 0.0791 0.1494 0.035 Uiso 1 1 calc R
H8C H 0.0474 0.0735 0.2770 0.035 Uiso 1 1 calc R
B1 B 0.3915(3) -0.16121(13) 0.10099(16) 0.0189(4) Uani 1 1 d .
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
S1 0.01598(19) 0.01582(19) 0.01639(19) 0.00005(13) 0.00348(14) 0.00169(14)
F1 0.0253(5) 0.0233(5) 0.0190(5) 0.0002(4) 0.0076(4) 0.0021(4)
F2 0.0208(5) 0.0271(5) 0.0245(5) -0.0030(4) 0.0045(4) -0.0074(4)
F3 0.0387(6) 0.0150(5) 0.0288(5) -0.0022(4) -0.0017(4) 0.0055(4)
C1 0.0133(7) 0.0187(7) 0.0156(7) 0.0036(6) 0.0038(6) 0.0002(6)
C2 0.0150(7) 0.0156(7) 0.0188(7) 0.0033(6) 0.0072(6) -0.0018(6)
C3 0.0171(7) 0.0163(7) 0.0241(8) 0.0035(6) 0.0061(6) -0.0001(6)
C4 0.0156(7) 0.0253(8) 0.0212(8) 0.0053(6) 0.0024(6) -0.0010(6)
C5 0.0215(8) 0.0246(8) 0.0193(8) -0.0028(6) 0.0020(6) -0.0036(6)
C6 0.0216(8) 0.0180(7) 0.0217(8) -0.0013(6) 0.0047(6) 0.0002(6)
C7 0.0237(8) 0.0145(7) 0.0237(8) 0.0012(6) 0.0059(6) 0.0038(6)
C8 0.0177(8) 0.0280(8) 0.0251(8) 0.0010(7) 0.0077(6) -0.0003(6)
B1 0.0207(9) 0.0161(8) 0.0197(9) 0.0009(7) 0.0041(7) 0.0012(7)
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C7 S1 C1 106.10(7)
C7 S1 C8 101.12(7)
C1 S1 C8 101.12(7)
C6 C1 C2 123.95(14)
C6 C1 S1 120.26(11)
C2 C1 S1 115.69(11)
C1 C2 C3 115.03(13)
C1 C2 B1 124.15(13)
C3 C2 B1 120.79(13)
C4 C3 C2 122.47(14)
C4 C3 H3A 118.8
C2 C3 H3A 118.8
C5 C4 C3 120.03(14)
C5 C4 H4A 120.0
C3 C4 H4A 120.0
C6 C5 C4 120.03(14)
C6 C5 H5A 120.0
C4 C5 H5A 120.0
C5 C6 C1 118.49(14)
C5 C6 H6A 120.8
C1 C6 H6A 120.8
S1 C7 H7A 109.5
S1 C7 H7B 109.5
H7A C7 H7B 109.5
S1 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
S1 C8 H8A 109.5
S1 C8 H8B 109.5
H8A C8 H8B 109.5
S1 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
F3 B1 F1 108.15(13)
F3 B1 F2 108.16(13)
F1 B1 F2 107.36(12)
F3 B1 C2 110.52(13)
F1 B1 C2 112.33(12)
F2 B1 C2 110.18(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C7 1.7932(15)
S1 C1 1.7955(14)
S1 C8 1.7963(15)
F1 B1 1.4074(19)
F2 B1 1.4253(19)
F3 B1 1.4030(19)
C1 C6 1.391(2)
C1 C2 1.401(2)
C2 C3 1.401(2)
C2 B1 1.627(2)
C3 C4 1.388(2)
C3 H3A 0.9500
C4 C5 1.386(2)
C4 H4A 0.9500
C5 C6 1.384(2)
C5 H5A 0.9500
C6 H6A 0.9500
C7 H7A 0.9800
C7 H7B 0.9800
C7 H7C 0.9800
C8 H8A 0.9800
C8 H8B 0.9800
C8 H8C 0.9800
