(<i>R</i>)-(1-Ammonioethyl)phosphonate
Fernandes, José A.; Almeida Paz, Filipe A.; Vilela, Sérgio M. F.; Tomé, João P. C.; Cavaleiro, José A. S.; Ribeiro-Claro, Paulo J. A.; Rocha, João; Acta Crystallographica Section E 66 (2010) o2271–o2272; doi:10.1107/S1600536810030308

data_2228028
_publ_section_title
;
 (<i>R</i>)-(1-Ammonioethyl)phosphonate
;
_journal_coeditor_code           TK2694
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2271
_journal_page_last               o2272
_journal_paper_doi               10.1107/S1600536810030308
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C2 H8 N O3 P'
_chemical_formula_moiety         'C2 H8 N O3 P'
_chemical_formula_sum            'C2 H8 N O3 P'
_chemical_formula_weight         125.06
_chemical_name_systematic
;
(<i>R</i>)-(1-Ammonioethyl)phosphonate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.82560(10)
_cell_length_b                   10.3928(3)
_cell_length_c                   10.4668(3)
_cell_measurement_reflns_used    3869
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.86
_cell_measurement_theta_min      2.76
_cell_volume                     524.93(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEXII'
_diffrn_measurement_method       'omega and phi 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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7972
_diffrn_reflns_theta_full        36.29
_diffrn_reflns_theta_max         36.29
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.256
_refine_ls_abs_structure_details 'Flack (1983), 1051 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0415P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                2362
_reflns_number_total             2535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2694.cif
_cod_data_source_block           I
_cod_database_code               2228028
_cod_database_fobs_code          2228028