Diphenylboron chelate of an 3-hydroxy-<i>N</i>-(2-hydroxyalkyl)hydroxamic acid
Wolfgang Kliegel; Ute Schumacher; Brian O. Patrick; Steven J. Rettig; James Trotter; Acta Crystallographica Section E 58 (2002) o1215–o1217; doi:10.1107/S1600536802018172

data_2201357
_publ_section_title
;
 Diphenylboron chelate of an
 3-hydroxy-<i>N</i>-(2-hydroxyalkyl)hydroxamic acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1215
_journal_page_last               o1217
_journal_paper_doi               10.1107/S1600536802018172
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C28 H32 B N O4, 0.5C6 H6'
_chemical_formula_moiety         'C28 H32 B N O4, 0.5C6 H6'
_chemical_formula_sum            'C31 H35 B N O4'
_chemical_formula_weight         496.42
_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                 108.260(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.3100(10)
_cell_length_b                   22.089(2)
_cell_length_c                   10.9650(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      15.1
_cell_volume                     2831.4(5)
_computing_cell_refinement
;
CAD-4 Diffractometer Control Software
;
_computing_data_collection
;
CAD-4 Diffractometer Control Software (Enraf-Nonius, 1978)
;
_computing_data_reduction        'local programs (Rettig, 1978)'
_computing_publication_material
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_structure_refinement  'ORFLS (Busing et al., 1962)'
_computing_structure_solution
;
MULTAN80 (Main et al., 1980)
;
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6443
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(local program; Rettig, 1978)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.36
_refine_ls_extinction_expression
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_goodness_of_fit_ref   1.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.158
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_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         0.054
_refine_ls_wR_factor_ref         0.054
_reflns_number_gt                2467
_reflns_number_total             6443
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6214.cif
_cod_data_source_block           II
_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/c'
_cod_database_code               2201357