Benzyltrimethylammonium dihydrogen orthophosphate monohydrate
A. Criado; María Jesús Diánez; María Dolores Estrada; Simeón Pérez-Garrido; I. M. L. Fernandes; M. Belsley; E. de Matos Gomes; Acta Crystallographica Section E 61 (2005) o1127–o1129; doi:10.1107/S1600536805008755

data_2205504
_publ_section_title
;
 Benzyltrimethylammonium dihydrogen orthophosphate monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1127
_journal_page_last               o1129
_journal_paper_doi               10.1107/S1600536805008755
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H16 N 1+,H2 O4 P 1-, H2 O'
_chemical_formula_moiety         'C10 H16 N, H2 O4 P, H2 O'
_chemical_formula_sum            'C10 H20 N O5 P'
_chemical_formula_weight         265.24
_chemical_melting_point          513
_chemical_name_systematic
;
benzyltrimethylammonium dihydrogen orthophosphate monohydrate.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.295(2)
_cell_length_b                   13.178(7)
_cell_length_c                   24.714(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     2689.5(16)
_computing_cell_refinement
;
SET4 (de Boer & Duissenberg, 1984) and CELDIM  (Retting, 1989)
;
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction
;
XRAY76 System (Stewart <i>et al.</i>, 1976)
;
_computing_molecular_graphics    'PLATON (Spek, 1994)'
_computing_publication_material
;
PARST (Nardelli, 1995) and PARSTCIF (Nardelli, 1991)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1994)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4723
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      1.30
_exptl_crystal_density_method    'flotation in bromobenzene and acetone'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.014
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1215P)^2^+0.1493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1698
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                3482
_reflns_number_total             4723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6146.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C10 H20 N1 O5 P1'
_cod_database_code               2205504
_cod_database_fobs_code          2205504