A polycyclic condensate of phenylboronic and boric acids with <i>N</i>-hydroxypiperidine
Wolfgang Kliegel; Klaus Drückler; Brian O. Patrick; Steven J. Rettig; James Trotter; Acta Crystallographica Section E 58 (2002) o393–o395; doi:10.1107/S160053680200380X

data_2201175
_publ_section_title
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 A polycyclic condensate of phenylboronic and boric acids with
 <i>N</i>-hydroxypiperidine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o393
_journal_page_last               o395
_journal_paper_doi               10.1107/S160053680200380X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'C5 H12 N O 1+, C28 H37 B6 N2 O10 1-, 0.5C4 H10 O'
_chemical_formula_moiety
'C5 H12 N O 1+, C28 H37 B6 N2 O10 1-, 0.5C4 H10 O'
_chemical_formula_sum            'C35 H54 B6 N3 O11.5'
_chemical_formula_weight         765.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.467(2)
_cell_angle_beta                 107.949(4)
_cell_angle_gamma                109.453(2)
_cell_formula_units_Z            2
_cell_length_a                   10.636(2)
_cell_length_b                   15.340(2)
_cell_length_c                   15.545(2)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.26
_cell_volume                     2073.3(6)
_computing_cell_refinement       d*TREK
_computing_data_collection
'd*TREK (Molecular Structure Corporation, 1997)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.09
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'd*TREK (Molecular Structure Corporation, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_description       chip
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_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         8500
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_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.102
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                5491
_reflns_number_total             8500
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om6081.cif
_cod_data_source_block           II
_cod_depositor_comments
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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 
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_cod_original_cell_volume        2073.3(5)
_cod_database_code               2201175