Synthetic and structural chemistry of enantiomerically pure 1-phenyl-2-carboxyethylphosphonic acid and its derivativesElectronic supplementary information (ESI) available: Tables S1‒6. See http://www.rsc.org/suppdata/nj/b1/b111244a/
Gardner, Stuart; Motevalli, Majid; Shastri, Kirtida; Sullivan, Alice C.; Wyatt, Peter B.; New Journal of Chemistry 26 (2002) 433–; doi:10.1039/b111244a

data_7050807
_publ_section_title
;
 Synthetic and structural chemistry of enantiomerically pure
 1-phenyl-2-carboxyethylphosphonic acid and its derivativesElectronic
 supplementary information (ESI) available: Tables S1--6. See
 http://www.rsc.org/suppdata/nj/b1/b111244a/
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              433
_journal_paper_doi               10.1039/b111244a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C33 H41 N2 O3 P'
_chemical_formula_weight         544.65
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.716(2)
_cell_length_b                   10.737(2)
_cell_length_c                   26.151(4)
_cell_measurement_temperature    160(2)
_cell_volume                     3008.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0052
_diffrn_reflns_av_sigmaI/netI    0.2018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3082
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9453
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0468P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                1471
_reflns_number_total             2996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111244a.txt
_cod_data_source_block           1140xx
_cod_database_code               7050807