Choline dihydrogen phosphate
Fujita, Kyoko; MacFarlane, Douglas R; Noguchi, Keiichi; Ohno, Hiroyuki; Acta Crystallographica Section E 65 (2009) o709–; doi:10.1107/S1600536809007259

data_2221239
_publ_section_title
;
 Choline dihydrogen phosphate
;
_journal_coeditor_code           AT2730
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o709
_journal_paper_doi               10.1107/S1600536809007259
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C5 H14 N O +, H2 P O4 -'
_chemical_formula_moiety         'C5 H14 N O +, H2 O4 P -'
_chemical_formula_sum            'C5 H16 N O5 P'
_chemical_formula_weight         201.16
_chemical_melting_point          392
_chemical_name_common            'choline dihydrogen phosphate'
_chemical_name_systematic
;
(2-hydroxyethyl)trimethylammonium dihydrogen phosphate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.458(3)
_cell_angle_beta                 71.414(3)
_cell_angle_gamma                70.758(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9232(3)
_cell_length_b                   8.2807(4)
_cell_length_c                   9.2333(3)
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    193
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      5.1
_cell_volume                     473.68(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku RAXIS-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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8717
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         5.05
_exptl_absorpt_coefficient_mu    2.547
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0626P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                1344
_reflns_number_total             1714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2730.cif
_cod_data_source_block           I
_cod_database_code               2221239
_cod_database_fobs_code          2221239