#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004323.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_2004323
loop_
_publ_author_name
'Gainsford, G. J.'
'Meinhold, R. H.'
'Woolhouse, A. D.'
_publ_section_title
;
 Styrylboronic Acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2694
_journal_page_last               2696
_journal_paper_doi               10.1107/S010827019500919X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H9 B O2'
_chemical_formula_weight         148.0
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.11(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.362(16)
_cell_length_b                   5.128(6)
_cell_length_c                   8.159(6)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    193
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      2.0
_cell_volume                     797.5(13)
_computing_cell_refinement       'Nicolet Siemens R3m'
_computing_data_collection       'Nicolet Siemens R3m (Siemens, 1983)'
_computing_data_reduction        'Nicolet Siemens R3m'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'NRCVAX (Larson et al., 1991)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Nicolet R3m four-circle'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1543
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.36
_refine_ls_number_parameters     99
_refine_ls_number_reflns         317
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0006F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          317
_reflns_number_total             1238
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ta1036.cif
_cod_data_source_block           ta1036a
_cod_depositor_comments
;

  Adding _atom_site_type_symbol tag to prevent confusion between Ho and H
  atoms.

  Andrius Merkys
  2013-10-29

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0006F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004323
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
O O(1) .0665(5) .2207(17) .4827(13) 4.3(5)
O O(2) .0665(4) -.2267(16) .4443(9) 3.6(4)
C C(1) .1802(4) .004(3) .4226(11) 2.1(2)
C C(2) .2073(4) -.188(2) .3338(12) 2.3(2)
C C(3) .2764(5) -.193(2) .3121(13) 2.9(3)
C C(4) .3229(4) .001(3) .3841(11) 2.6(2)
C C(5) .2961(5) .191(2) .4755(13) 3.2(3)
C C(6) .2267(5) .197(2) .4937(11) 2.6(2)
C C(7) .3977(5) .003(3) .3691(15) 3.4(7)
C C(8) .4281(6) -.163(3) .2906(18) 4.8(7)
B B(1) .1019(6) .002(4) .4514(15) 5.5(8)
H H(2) .176(4) -.343(15) .280(9) .048(11)
H H(3) .292(4) -.318(17) .264(10) .048(11)
H H(5) .323(4) .289(18) .494(10) .048(11)
H H(6) .205(4) .344(15) .549(9) .048(11)
H H(7) .421(4) .170(18) .405(10) .048(11)
H H(8A) .406(4) -.347(18) .242(11) .048(11)
H H(8B) .473(4) -.182(18) .287(10) .048(11)
H HO(1) .076(7) .348(26) .480(19) .091(37)
H HO(2) .028(5) -.273(26) .485(13) .091(37)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
B(1) O(1) HO(1) 129(12) no
B(1) O(2) HO(2) 131(8) no
C(2) C(1) C(6) 116.6(8) yes
C(2) C(1) B(1) 122.6(10) yes
C(6) C(1) B(1) 120.7(10) yes
C(1) C(2) C(3) 123.3(9) yes
C(1) C(2) H(2) 120(4) no
C(3) C(2) H(2) 116(4) no
C(2) C(3) C(4) 119.9(9) yes
C(2) C(3) H(3) 120(5) no
C(4) C(3) H(3) 119(5) no
C(3) C(4) C(5) 116.9(8) yes
C(3) C(4) C(7) 122.7(10) yes
C(5) C(4) C(7) 120.4(10) yes
C(6) C(5) H(5) 130(6) no
C(1) C(6) C(5) 120.6(9) yes
C(1) C(6) H(6) 115(4) no
C(5) C(6) H(6) 123(4) no
C(4) C(7) C(8) 125.8(12) yes
C(4) C(7) H(7) 113(5) no
C(8) C(7) H(7) 119(5) no
C(7) C(8) H(8A) 125(5) no
C(7) C(8) H(8B) 130(6) no
H(8A) C(8) H(8B) 103(8) no
O(1) B(1) O(2) 116.9(9) yes
O(1) B(1) C(1) 123.6(13) yes
O(2) B(1) C(1) 119.5(13) yes
C(4) C(5) H(5) 105(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) B(1) 1.361(19) yes
O(1) HO(1) .68(13) no
O(2) B(1) 1.356(19) yes
O(2) HO(2) .90(11) no
C(1) C(2) 1.379(15) yes
C(1) C(6) 1.395(14) yes
C(1) B(1) 1.574(13) yes
C(2) C(3) 1.379(13) yes
C(2) H(2) 1.05(8) no
C(3) C(4) 1.401(15) yes
C(4) C(5) 1.383(16) yes
C(4) C(7) 1.475(13) yes
C(5) C(6) 1.378(13) yes
C(5) H(5) .73(9) no
C(6) H(6) 1.00(8) no
C(7) C(8) 1.27(2) yes
C(7) H(7) .99(9) no
C(8) H(8A) 1.08(9) no
C(8) H(8B) .88(7) no
C(3) H(3) .83(9) no
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_publ_flag
HO(1) O(1) B(1) O(2) -171(11) no
HO(2) O(2) B(1) O(1) -20(7) no
B(1) C(1) C(2) C(3) -177.9(12) yes
C(2) C(1) B(1) O(1) -155.6(14) yes
C(6) C(1) B(1) O(1) 27.5(6) yes
HO(1) O(1) B(1) C(1) 9(11) no
HO(2) O(2) B(1) C(1) 160(7) no
C(2) C(1) B(1) O(2) 24.1(5) yes
C(6) C(1) B(1) O(2) -152.9(14) yes
