Azadibenzophospholes: Functional Building Blocks with Pronounced Electron-Acceptor Character
Stefan Durben; Thomas Baumgartner; Inorganic Chemistry 50 (2011) 6823–6836; doi:10.1021/ic200951x

data_4325707
_publ_contact_author_address
;
    Department of Chemistry
    University of Calgary
    2500 University Drive N.W.
    Calgary, Alberta, Canada T2N 1N4  
;
_publ_contact_author_email       thomas.baumgartner@ucalgary.ca
_publ_contact_author_name        'Baumgartner, Thomas'
_publ_contact_author_phone       (403)220-3039
_publ_section_title
;
 Azadibenzophospholes: Functional Building Blocks with Pronounced
 Electron-Acceptor Character
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6823
_journal_page_last               6836
_journal_paper_doi               10.1021/ic200951x
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C17 H11 Br N O P'
_chemical_formula_sum            'C17 H11 Br N O P'
_chemical_formula_weight         356.14
_chemical_name_common            sd136
_chemical_name_systematic
;
 4-Aza-5-(3-bromophenyl)dibenzophosphole-5-oxide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-02-23T09:49:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.3807(26)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.4755(11)
_cell_length_b                   8.7326(4)
_cell_length_c                   13.7296(8)
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2867.9(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0146239
_diffrn_orient_matrix_UB_12      0.0997719
_diffrn_orient_matrix_UB_13      -0.0129884
_diffrn_orient_matrix_UB_21      -0.0345843
_diffrn_orient_matrix_UB_22      0.0526463
_diffrn_orient_matrix_UB_23      -0.0050652
_diffrn_orient_matrix_UB_31      0.0183793
_diffrn_orient_matrix_UB_32      0.0196788
_diffrn_orient_matrix_UB_33      0.0794019
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10809
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.7
_exptl_absorpt_coefficient_mu    2.975
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.8655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Denzo and Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+27.4681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                2484
_reflns_number_total             3282
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200951x_si_002_1.cif
_cod_data_source_block           cmpd21
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4325707