Bis(triphenylsilyl) phenylphosphonate
Ferguson, George; O'Leary, Brian J.; Spalding, Trevor R.; Acta Crystallographica Section E 61 (2005) o838–o840; doi:10.1107/S1600536805005945

data_2205539
_publ_section_title
;
 Bis(triphenylsilyl) phenylphosphonate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o838
_journal_page_last               o840
_journal_paper_doi               10.1107/S1600536805005945
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C42 H35 O3 P Si2'
_chemical_formula_moiety         'C42 H35 O3 P Si2'
_chemical_formula_structural     '((C6 H5)3 Si O)2 (C6 H5) P O'
_chemical_formula_sum            'C42 H35 O3 P Si2'
_chemical_formula_weight         674.85
_chemical_name_systematic
;
Bis(triphenylsilyl) phenylphosphonate
;
_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                85.44(5)
_cell_angle_beta                 89.45(5)
_cell_angle_gamma                71.94(5)
_cell_formula_units_Z            2
_cell_length_a                   9.420(6)
_cell_length_b                   10.479(6)
_cell_length_c                   19.269(9)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      15.3
_cell_volume                     1802.4(18)
_computing_cell_refinement       DIFRAC
_computing_data_collection
'DIFRAC with profile analysis (Gabe & White, 1993)'
_computing_data_reduction        'DATRD2 in NRCVAX94 (Gabe et al., 1989)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) in WinGX (Version 1.70.01; Farrugia, 1999)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6674
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0627P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                2874
_reflns_number_total             6349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6373.cif
_cod_data_source_block           I
_cod_database_code               2205539
_cod_database_fobs_code          2205539