Triphenylboroxin <i>N,N</i>-diethylhydroxylamine adduct (dimethylformamide solvate)
Wolfgang Kliegel; Klaus Drückler; Brian O. Patrick; Steven J. Rettig; James Trotter; Acta Crystallographica Section E 58 (2002) o831–o833; doi:10.1107/S1600536802011820

data_2201604
_publ_section_title
;
 Triphenylboroxin <i>N,N</i>-diethylhydroxylamine adduct
 (dimethylformamide solvate)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o831
_journal_page_last               o833
_journal_paper_doi               10.1107/S1600536802011820
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C22 H26 B3 N O4, C3 H7 N O'
_chemical_formula_moiety         'C22 H26 B3 N O4, C3 H7 N O'
_chemical_formula_sum            'C25 H33 B3 N2 O5'
_chemical_formula_weight         473.98
_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                92.79(2)
_cell_angle_beta                 96.95(2)
_cell_angle_gamma                71.850(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0046(7)
_cell_length_b                   14.0710(10)
_cell_length_c                   7.9235(8)
_cell_measurement_reflns_used    5239
_cell_measurement_temperature    273
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.99
_cell_volume                     1367.5(2)
_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      273
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11054
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.99
_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    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.164
_refine_ls_R_factor_gt           0.081
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.03
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(F~o~^2^) + 0.0025(F~o~^2^)^2^]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.264
_refine_ls_wR_factor_ref         0.264
_reflns_number_gt                2346
_reflns_number_total             4675
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om6095.cif
_cod_data_source_block           IV
_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_formula_sum        'C25 H33 B3 N2 O5 '
_cod_database_code               2201604