Novel 5-(4-Substituted-phenyldiazenyl)-1,3,2λ4-oxazaborines and Their Rearrangement to 1,2,4,3λ4-Triazaborines
Pešková, Markéta; Šimůnek, Petr; Bertolasi, Valerio; Macháček, Vladimír; Lyčka, Antonín; Organometallics 25 (2006) 2025–; doi:10.1021/om051078x

data_4074996
_publ_section_title
;
 Novel 5-(4-Substituted-phenyldiazenyl)-1,3,2\l4-oxazaborines and Their
 Rearrangement to 1,2,4,3\l4-Triazaborines
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2025
_journal_paper_doi               10.1021/om051078x
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C25 H26 B N3 O2'
_chemical_formula_sum            'C25 H26 B N3 O2'
_chemical_formula_weight         411.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.562(2)
_cell_angle_beta                 101.592(1)
_cell_angle_gamma                97.572(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5283(2)
_cell_length_b                   10.7694(4)
_cell_length_c                   14.2237(5)
_cell_measurement_reflns_used    3859
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.3
_cell_volume                     1118.10(6)
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1996)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare at al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9274
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                3324
_reflns_number_total             6454
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om051078xsi20060202_021337.cif
_cod_data_source_block           (9)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4074996