A second triclinic polymorph of (1-ammonio-1-phosphonoethyl)phosphonate
Tsaryk, Natalia V.; Dudko, Anatolij V.; Kozachkova, Alexandra N.; Pekhnyo, Vasily I.; Acta Crystallographica Section E 67 (2011) o1651–o1652; doi:10.1107/S1600536811022239

data_2230720
_publ_section_title
;
 A second triclinic polymorph of
 (1-ammonio-1-phosphonoethyl)phosphonate
;
_journal_coeditor_code           IM2293
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1651
_journal_page_last               o1652
_journal_paper_doi               10.1107/S1600536811022239
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C2 H9 N O6 P2'
_chemical_formula_moiety         'C2 H9 N O6 P2'
_chemical_formula_sum            'C2 H9 N O6 P2'
_chemical_formula_weight         205.04
_chemical_melting_point          551
_chemical_name_common
;
(1-ammonio-1-phosphonoethyl)phosphonate
;
_chemical_name_systematic
;
(1-azaniumyl-1-phosphonoethyl)phosphonate
;
_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           SHELXL97
_cell_angle_alpha                82.334(10)
_cell_angle_beta                 82.145(9)
_cell_angle_gamma                78.148(10)
_cell_formula_units_Z            2
_cell_length_a                   5.5674(11)
_cell_length_b                   5.9023(12)
_cell_length_c                   11.385(2)
_cell_measurement_reflns_used    1315
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      3.55
_cell_volume                     360.56(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4331
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.7336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.430
_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     116
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0387P)^2^+0.6717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                861
_reflns_number_total             1401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2293.cif
_cod_data_source_block           I
_cod_database_code               2230720
_cod_database_fobs_code          2230720