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_4117004
_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
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 Planar Boron Heterocycles with Nucleic Acid-Like Hydrogen-Bonding Motifs
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_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 H7 B N2 O'
_chemical_formula_weight         145.96
_chemical_name_systematic
; 
1,2-dihydro-1-hydroxy-2,3,1-benzodiazaborine
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.33(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.791(2)
_cell_length_b                   7.2907(10)
_cell_length_c                   12.3990(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      19.9
_cell_volume                     700.0(2)
_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 3\% 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  0.020
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2662
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -0.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3850(4)
_exptl_crystal_description       prism
_exptl_crystal_F_000             304.0
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       4.46(26)e-06
_refine_ls_extinction_method
;
  Zachariasen, type II, gaussian, isotropic
;
_refine_ls_goodness_of_fit_obs   2.29
_refine_ls_hydrogen_treatment    'not refined (except H1 coordinates)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         911
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.0002
_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         0.029
_reflns_number_observed          911
_reflns_number_total             1335
_reflns_observed_criterion       '[I > 1.5\s(I)]'
_cod_data_source_file            ja963784i_1.cif
_cod_data_source_block           default
_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               4117004