An O-bridged BONBON ring system (phenol adduct)
Wolfgang Kliegel; Klaus Drückler; Brian O. Patrick; Steven J. Rettig; James Trotter; Acta Crystallographica Section E 58 (2002) o371–o373; doi:10.1107/S1600536802004063

data_2201192
_publ_section_title
;
 An O-bridged BONBON ring system (phenol adduct)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o371
_journal_page_last               o373
_journal_paper_doi               10.1107/S1600536802004063
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C20 H26 B2 N2 O3, C6 H6 O'
_chemical_formula_moiety         'C20 H26 B2 N2 O3, C6 H6 O'
_chemical_formula_sum            'C26 H32 B2 N2 O4'
_chemical_formula_weight         458.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.810(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.4480(10)
_cell_length_b                   17.276(2)
_cell_length_c                   14.5250(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      50.3
_cell_measurement_theta_min      41.9
_cell_volume                     2466.6(4)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1989)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5565
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.6
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        15.0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'AFC6 (Molecular Structure Corporation, 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       6.5E-6(4)
_refine_ls_extinction_expression
;
equ(3) Acta Cryst.(1968) A24, 213
;
_refine_ls_extinction_method
'TEXSAN (Molecular Structure Corporation, 1989)'
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/10[\s^2^(F~o~) + 0.015F~o~^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.062
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                3637
_reflns_number_total             5081
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wn6086.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201192