Triphenylboroxin complex with <i>N</i>-cyclohexylhydroxylamine and its isobutyraldehyde nitrone
Wolfgang Kliegel; Gottfried Lubkowitz; Brian O. Patrick; Steven J. Rettig; James Trotter; Acta Crystallographica Section E 58 (2002) o1034–o1037; doi:10.1107/S1600536802015052

data_2201611
_publ_section_title
;
 Triphenylboroxin complex with <i>N</i>-cyclohexylhydroxylamine and its
 isobutyraldehyde nitrone
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1034
_journal_page_last               o1037
_journal_paper_doi               10.1107/S1600536802015052
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C24 H28 B3 N O4, C10 H19 N O, 0.5C6 H6'
_chemical_formula_moiety         'C24 H28 B3 N O4, C10 H19 N O, 0.5C6 H6'
_chemical_formula_sum            'C37 H50 B3 N2 O5'
_chemical_formula_weight         635.24
_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                 106.626(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.6600(10)
_cell_length_b                   19.504(3)
_cell_length_c                   14.433(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      73.8
_cell_measurement_theta_min      46.5
_cell_volume                     3684.5(8)
_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_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.92
_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  0.038
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7579
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        62.5
_diffrn_reflns_theta_max         77.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.58
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'AFC6 (Molecular Structure Corporation, 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       1.69E-6(3)
_refine_ls_extinction_expression
;
equ(3) Acta Cryst.(1968) A24, 213
;
_refine_ls_extinction_method     'MSC (1989)'
_refine_ls_goodness_of_fit_ref   1.89
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7215
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0004F~o~^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.057
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                3098
_reflns_number_total             7215
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om6103.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_cell_volume        3684.6(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201611