Interaction of tertiary phosphines with lignin-type, alpha,beta-unsaturated aldehydes in water.
Moiseev, Dmitry V.; Patrick, Brian O.; James, Brian R.; Hu, Thomas Q.; Inorganic chemistry 46 (2007) 9389–9399; doi:10.1021/ic7007478

data_4333339
_publ_section_title
;
 Interaction of tertiary phosphines with lignin-type,
 alpha,beta-unsaturated aldehydes in water.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9389
_journal_page_last               9399
_journal_paper_doi               10.1021/ic7007478
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C40 H70 Cl2 O9 P2'
_chemical_formula_weight         827.80
_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                104.990(10)
_cell_angle_beta                 100.250(10)
_cell_angle_gamma                95.150(10)
_cell_formula_units_Z            2
_cell_length_a                   10.810(2)
_cell_length_b                   14.866(2)
_cell_length_c                   15.253(3)
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.33
_cell_volume                     2306.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10838
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+2.8124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2298
_reflns_number_gt                4051
_reflns_number_total             5964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7007478sup1.cif
_cod_data_source_block           bj426
_cod_depositor_comments
'Adding full bibliography for 4333339--4333340.cif.'
_cod_database_code               4333339