4,6-Bis(diphenylphosphanyl)dibenzo[<i>b</i>,<i>d</i>]furan
Marimuthu, Thashree; Friedrich, Holger B.; Bala, Muhammad D.; Acta Crystallographica Section E 67 (2011) o3319–; doi:10.1107/S1600536811047787

data_2232826
_publ_section_title
;
 4,6-Bis(diphenylphosphanyl)dibenzo[<i>b</i>,<i>d</i>]furan
;
_journal_coeditor_code           KP2367
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3319
_journal_paper_doi               10.1107/S1600536811047787
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C36 H26 O P2'
_chemical_formula_moiety         'C36 H26 O P2'
_chemical_formula_sum            'C36 H26 O P2'
_chemical_formula_weight         536.51
_chemical_melting_point          485
_chemical_name_systematic
;
4,6-Bis(diphenylphosphanyl)dibenzo[<i>b</i>,<i>d</i>]furan
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.821(2)
_cell_angle_beta                 96.351(5)
_cell_angle_gamma                95.240(2)
_cell_formula_units_Z            4
_cell_length_a                   11.7463(2)
_cell_length_b                   14.7238(3)
_cell_length_c                   16.7140(4)
_cell_measurement_reflns_used    7048
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.27
_cell_volume                     2836.59(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-plus (Bruker, 2005)'
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f 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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28406
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                8323
_reflns_number_total             12364
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2367.cif
_cod_data_source_block           I
_cod_original_cell_volume        2836.58(10)
_cod_database_code               2232826
_cod_database_fobs_code          2232826