Planar Boron Heterocycles with Nucleic Acid-Like Hydrogen-Bonding Motifs
Michael P. Groziak; Liya Chen; Lin Yi; Paul D. Robinson; Journal of the American Chemical Society 119 (1997) 7817–7826; doi:10.1021/ja963784i

data_4117005
_publ_contact_author
;
     Paul D. Robinson
     Department of Geology
     Southern Illinois University
     Carbondale, Illinois  62901  USA
;
_publ_contact_author_email       robinson@geo.siu.edu
_publ_contact_author_fax         '618 453 7393'
_publ_contact_author_phone       '618 453 7373'
_publ_section_title
;
 Planar Boron Heterocycles with Nucleic Acid-Like Hydrogen-Bonding Motifs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7817
_journal_page_last               7826
_journal_paper_doi               10.1021/ja963784i
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C7 H6 B N O2'
_chemical_formula_weight         146.94
_chemical_name_systematic
; 
1-hydroxy-1H-2,3,1-benzoxazaborine
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   11.2028(15)
_cell_length_b                   30.390(8)
_cell_length_c                   8.1221(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.1
_cell_volume                     2765.2(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,1988)
;
_computing_data_reduction
;
PROCESS TEXSAN (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'ORTEP TEXSAN'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SHELXS TEXSAN'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S diffractometer'
_diffrn_measurement_method       '\w (rate 6\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  'no equivalents measured'
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            706
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -2.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4119(5)
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.40
_refine_ls_hydrogen_treatment    'not refined (except H1 coordinates)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         548
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.00008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          548
_reflns_number_total             706
_reflns_observed_criterion       '[I > 1.5\s(I)]'
_cod_data_source_file            ja963784i_2.cif
_cod_data_source_block           C7H6BNO2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4117005