Synthesis and Coordination Chemistry of Phosphine Oxide Decorated Dibenzofuran Platforms
Daniel Rosario-Amorin; Eileen N. Duesler; Robert T. Paine; Benjamin P. Hay; Laetitia H. Delmau; Sean D. Reilly; Andrew J. Gaunt; Brian L. Scott; Inorganic Chemistry 51 (2012) 6667–6681; doi:10.1021/ic300301d

data_4329473
_publ_section_title
;
 Synthesis and Coordination Chemistry of Phosphine Oxide Decorated
 Dibenzofuran Platforms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6667
_journal_page_last               6681
_journal_paper_doi               10.1021/ic300301d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C39 H34 O4 P2'
_chemical_formula_weight         628.60
_chemical_name_common            4,6-bis(diphenylphosphinoylmethyl)-dibenzofuran
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.3350(10)
_cell_angle_beta                 69.1540(10)
_cell_angle_gamma                76.7940(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1295(3)
_cell_length_b                   12.1172(3)
_cell_length_c                   13.6427(3)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      3.20
_cell_volume                     1671.17(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40022
_diffrn_reflns_theta_full        31.55
_diffrn_reflns_theta_max         31.55
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.9365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       cut
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         11076
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0609P)^2^+0.5030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                9269
_reflns_number_total             11076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300301d_si_004_1.cif
_cod_data_source_block           rpdr1_Compound4
_cod_database_code               4329473