7-Phenyl-7<i>H</i>-dinaphtho[2,1-<i>b</i>:1',2'-<i>d</i>]phosphole 7-oxide
Yao, Lan; Zhao, Chang-Qiu; Acta Crystallographica Section E 67 (2011) o2799–; doi:10.1107/S1600536811038177

data_2231851
_publ_section_title
;
 7-Phenyl-7<i>H</i>-dinaphtho[2,1-<i>b</i>:1',2'-<i>d</i>]phosphole
 7-oxide
;
_journal_coeditor_code           CV5145
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2799
_journal_paper_doi               10.1107/S1600536811038177
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H17 O P'
_chemical_formula_moiety         'C26 H17 O P'
_chemical_formula_sum            'C26 H17 O P'
_chemical_formula_weight         376.37
_chemical_name_systematic
;
7-Phenyl-7<i>H</i>-dinaphtho[2,1-<i>b</i>:1',2'-<i>d</i>]phosphole 7-oxide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9637(12)
_cell_length_b                   8.0627(8)
_cell_length_c                   11.0352(13)
_cell_measurement_reflns_used    1467
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.901
_cell_measurement_theta_min      2.5165
_cell_volume                     972.13(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4947
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details 'Flack (1983); 1455 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0113P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                2431
_reflns_number_total             3317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5145.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231851