Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate
Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz; Acta Crystallographica, Section B 62 (2006) 919–925; doi:10.1107/S0108768106023573

data_2100621
_publ_section_title
;Hypersymmetry in the crystal structure of
triammonium bis(O-phospho-L-serinate)
trihydrate
;
_journal_coeditor_code           GP5011
_journal_date_accepted           2006-06-20
_journal_date_recd_electronic    2006-04-26
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              919
_journal_page_last               925
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106023573
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C6 H13 N2 O12 P2, H6 N O, 2(H4 N), 2(H2 O) '
_chemical_formula_sum            'C6 H31 N5 O15 P2'
_chemical_formula_weight         475.30
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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            2
_cell_length_a                   7.851(3)
_cell_length_b                   21.976(5)
_cell_length_c                   5.666(2)
_cell_measurement_reflns_used    17710
_cell_measurement_temperature    100(2)
_cell_volume                     977.6(6)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur PX'
_diffrn_measurement_method       /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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24631
_diffrn_reflns_theta_full        38.47
_diffrn_reflns_theta_max         38.47
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'CrysAlis RED, ver. 1.171, Oxford Diffraction Poland (1995-2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.16(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         5369
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                4404
_reflns_number_total             5369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gp5011.cif
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               2100621