#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/48/2204809.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204809
loop_
_publ_author_name
'Horton, Peter N.'
'Hursthouse, Michael B.'
'Beckett, Michael A.'
'Rugen-Hankey, Martin P.'
_publ_section_title
;
 Pentafluorophenylboronic acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2204
_journal_page_last               o2206
_journal_paper_doi               10.1107/S1600536804022408
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C6 H2 B F5 O2'
_chemical_formula_sum            'C6 H2 B F5 O2'
_chemical_formula_weight         211.89
_chemical_name_systematic
;
 Pentafluoroboronic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.254(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6214(6)
_cell_length_b                   6.2949(2)
_cell_length_c                   9.3973(4)
_cell_measurement_reflns_used    1621
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     738.89(5)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5560
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0634P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.102
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                1186
_reflns_number_total             1692
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            wk6027.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2204809
_cod_database_fobs_code          2204809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
C1 0.20469(15) -0.1065(3) -0.0334(2) 0.0205(4) Uani d 1 C
C2 0.28746(15) -0.1513(3) -0.1108(2) 0.0215(4) Uani d 1 C
C3 0.37112(14) -0.0124(3) -0.12031(19) 0.0233(4) Uani d 1 C
C4 0.37121(15) 0.1827(3) -0.0553(2) 0.0244(5) Uani d 1 C
C5 0.28903(15) 0.2369(3) 0.0197(2) 0.0232(4) Uani d 1 C
C6 0.20904(15) 0.0925(3) 0.03115(19) 0.0212(4) Uani d 1 C
B1 0.11484(17) -0.2747(3) -0.0150(2) 0.0208(5) Uani d 1 B
O1 0.07353(11) -0.4073(2) -0.12348(16) 0.0236(3) Uani d 1 O
O2 0.07956(11) -0.2880(2) 0.11424(13) 0.0248(3) Uani d 1 O
F1 0.29011(9) -0.33900(16) -0.17951(12) 0.0257(3) Uani d 1 F
F2 0.45090(9) -0.06577(18) -0.19359(13) 0.0314(3) Uani d 1 F
F3 0.45065(10) 0.31949(18) -0.06461(13) 0.0352(3) Uani d 1 F
F4 0.28823(10) 0.42794(16) 0.08323(12) 0.0308(3) Uani d 1 F
F5 0.13194(9) 0.15083(17) 0.10926(12) 0.0276(3) Uani d 1 F
H1O 0.086(2) -0.374(4) -0.204(3) 0.041(7) Uiso d 1 H
H2O 0.029(2) -0.394(4) 0.115(3) 0.044(7) Uiso d 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0227(10) 0.0246(9) 0.0144(9) 0.0001(7) 0.0036(8) 0.0033(7)
C2 0.0292(11) 0.0193(9) 0.0160(9) 0.0005(7) 0.0036(8) 0.0003(7)
C3 0.0185(10) 0.0335(10) 0.0185(10) 0.0014(7) 0.0043(8) 0.0041(8)
C4 0.0245(11) 0.0272(10) 0.0208(10) -0.0083(8) 0.0010(8) 0.0045(8)
C5 0.0307(11) 0.0208(9) 0.0175(9) -0.0017(7) 0.0009(8) 0.0000(7)
C6 0.0248(10) 0.0255(9) 0.0141(10) 0.0035(7) 0.0059(8) 0.0001(7)
B1 0.0243(12) 0.0214(10) 0.0172(11) 0.0021(8) 0.0046(9) -0.0007(8)
O1 0.0282(8) 0.0288(7) 0.0150(8) -0.0054(5) 0.0071(6) -0.0002(6)
O2 0.0281(8) 0.0303(8) 0.0170(7) -0.0084(6) 0.0071(6) -0.0024(5)
F1 0.0301(7) 0.0247(6) 0.0236(6) 0.0011(4) 0.0087(5) -0.0038(4)
F2 0.0232(6) 0.0430(7) 0.0304(7) 0.0010(5) 0.0119(5) 0.0006(5)
F3 0.0327(7) 0.0363(7) 0.0370(7) -0.0142(5) 0.0063(5) 0.0037(5)
F4 0.0447(7) 0.0217(6) 0.0257(7) -0.0057(5) 0.0041(6) -0.0034(4)
F5 0.0328(7) 0.0261(6) 0.0263(7) 0.0005(5) 0.0123(5) -0.0040(4)
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'
O O 0.0106 0.0060 '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
C2 C1 C6 115.31(16)
C2 C1 B1 121.92(16)
C6 C1 B1 122.73(17)
F1 C2 C3 116.81(17)
F1 C2 C1 120.14(16)
C3 C2 C1 123.04(17)
F2 C3 C4 120.00(17)
F2 C3 C2 120.72(17)
C4 C3 C2 119.28(17)
F3 C4 C3 120.10(17)
F3 C4 C5 120.11(16)
C3 C4 C5 119.79(16)
F4 C5 C6 120.34(17)
F4 C5 C4 120.20(16)
C6 C5 C4 119.45(17)
F5 C6 C5 117.20(16)
F5 C6 C1 119.74(16)
C5 C6 C1 123.07(17)
O2 B1 O1 119.55(18)
O2 B1 C1 118.24(17)
O1 B1 C1 122.20(18)
B1 O1 H1O 115.6(18)
B1 O2 H2O 111.4(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.385(3)
C1 C6 1.389(3)
C1 B1 1.579(3)
C2 F1 1.349(2)
C2 C3 1.384(3)
C3 F2 1.342(2)
C3 C4 1.372(3)
C4 F3 1.334(2)
C4 C5 1.378(3)
C5 F4 1.343(2)
C5 C6 1.374(3)
C6 F5 1.351(2)
B1 O2 1.355(3)
B1 O1 1.362(2)
O1 H1O 0.82(3)
O2 H2O 0.92(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2O O1 3_545 0.92(3) 1.81(3) 2.7326(18) 176(2)
O1 H1O O2 4 0.82(3) 1.99(3) 2.7653(19) 160(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2056249
