Diethylammonium dihydrogen orthophosphate
Held, Peter; Acta Crystallographica Section E 70 (2014) o129–; doi:10.1107/S1600536814000464

data_2238999
_publ_section_title
;
 Diethylammonium dihydrogen orthophosphate
;
_journal_coeditor_code           WM2794
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o129
_journal_paper_doi               10.1107/S1600536814000464
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C4 H12 N +, H2 P O4 -'
_chemical_formula_moiety         'C4 H12 N +, H2 O4 P -'
_chemical_formula_structural     '[(N H2 (C H2 C H3)2) (H2 P O4)]'
_chemical_formula_sum            'C4 H14 N O4 P'
_chemical_formula_weight         171.13
_chemical_name_systematic
;
Diethylammonium dihydrogen orthophosphate
;
_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           SHELXL-97
_cell_angle_alpha                88.219(10)
_cell_angle_beta                 83.649(7)
_cell_angle_gamma                79.700(7)
_cell_formula_units_Z            4
_cell_length_a                   8.3643(6)
_cell_length_b                   8.8308(15)
_cell_length_c                   11.6446(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      20.98
_cell_volume                     841.00(18)
_computing_cell_refinement       '<i>CAD-4</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD-4</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        'WINGX (Farrugia, 2012)'
_computing_molecular_graphics
;
ATOMS (Dowty, 2002) and ORTEP-3 for Windows (Farrugia, 2012)'
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Nonius MACH3'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10831
_diffrn_reflns_theta_full        30.43
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        -6.30
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.8584
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0553P)^2^+0.1855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                3164
_reflns_number_total             5096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2794sup1.cf
_cod_data_source_block           I
_cod_database_code               2238999
_cod_database_fobs_code          2238999