3-{5-Bromo-2-[(triphenylphosphanylidene)amino]phenyl}-4,5-dihydro-1,2,3-oxadiazol-3-ylium-5-olate
Grossie, David; Harrison, Leanna; Turnbull, Kenneth; Acta Crystallographica Section E 69 (2013) o1196–; doi:10.1107/S1600536813017765

data_2238346
_publ_section_title
;
 3-{5-Bromo-2-[(triphenylphosphanylidene)amino]phenyl}-4,5-dihydro-1,2,3-oxadiazol-3-ylium-5-olate
;
_journal_coeditor_code           GG2120
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1196
_journal_paper_doi               10.1107/S1600536813017765
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H19 Br1 N3 O2 P1'
_chemical_formula_moiety         'C26 H19 Br1 N3 O2 P1'
_chemical_formula_sum            'C26 H19 Br N3 O2 P'
_chemical_formula_weight         516.33
_chemical_name_systematic
3-{5-Bromo-2-[(triphenylphosphanylidene)amino]phenyl}-4,5-dihydro-1,2,3-oxadiazol-3-ylium-5-olate
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.449(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5207(8)
_cell_length_b                   13.8672(15)
_cell_length_c                   21.816(2)
_cell_measurement_reflns_used    8702
_cell_measurement_temperature    173
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_volume                     2264.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46513
_diffrn_reflns_theta_full        29.709
_diffrn_reflns_theta_max         31.272
_diffrn_reflns_theta_min         1.742
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0020523
_refine_ls_shift/su_mean         0.0000636
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 1.42P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0736
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                5914
_reflns_number_total             6964
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            gg2120.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C26 H19 Br1 N3 O2 P1'
_cod_database_code               2238346
_cod_database_fobs_code          2238346