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_7050806
_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            'C17 H24 N O6 P'
_chemical_formula_weight         369.34
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 93.872(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3857(2)
_cell_length_b                   25.4539(10)
_cell_length_c                   9.5109(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1783.92(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1440
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7503
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.9889
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                3504
_reflns_number_total             5690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111244a.txt
_cod_data_source_block           asc0021
_cod_database_code               7050806