2-(Trimethylazaniumyl)ethyl hydrogen phosphate (phosphocholine) monohydrate
Nikawa, Yohsuke; Fujita, Kyoko; Noguchi, Keiichi; Ohno, Hiroyuki; Acta Crystallographica Section E 70 (2014) o549–; doi:10.1107/S160053681400779X

data_2239323
_publ_section_title
;
 2-(Trimethylazaniumyl)ethyl hydrogen phosphate (phosphocholine)
 monohydrate
;
_journal_coeditor_code           IS5344
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o549
_journal_paper_doi               10.1107/S160053681400779X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C5 H14 N O4 P, H2 O'
_chemical_formula_moiety         'C5 H14 N O4 P, H2 O'
_chemical_formula_sum            'C5 H16 N O5 P'
_chemical_formula_weight         201.16
_chemical_name_common            Phosphocholine
_chemical_name_systematic
;
2-(Trimethylazaniumyl)ethyl hydrogen phosphate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.8000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4304(2)
_cell_length_b                   6.88730(10)
_cell_length_c                   13.4992(3)
_cell_measurement_reflns_used    15511
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.40
_cell_volume                     933.11(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2010)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    '<i>Il Milione</i> (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16036
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         4.78
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_T_max  0.4244
_exptl_absorpt_correction_T_min  0.3060
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0594P)^2^+0.4329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                1632
_reflns_number_total             1715
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5344sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239323
_cod_database_fobs_code          2239323