Styrylboronic Acid
Gainsford, G. J.; Meinhold, R. H.; Woolhouse, A. D.; Acta Crystallographica Section C 51 (1995) 2694–2696; doi:10.1107/S010827019500919X

data_2004323
_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       '\w 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/[\s^2^(F)+0.0006F^2^]'
_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