A new crystal modification of diammonium hydrogen phosphate, (NH~4~)~2~(HPO~4~)
Kunz, Peter C.; Wetzel, Corinna; Spingler, Bernhard; Acta Crystallographica Section E 66 (2010) i26–i27; doi:10.1107/S1600536810009839

data_2225444
_publ_section_title
;
 A new crystal modification of diammonium hydrogen phosphate,
 (NH~4~)~2~(HPO~4~)
;
_journal_coeditor_code           BR2137
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i26
_journal_page_last               i27
_journal_paper_doi               10.1107/S1600536810009839
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2N H4 +, H P O4 2-'
_chemical_formula_moiety         '2(N H4 +), H O4 P 2-'
_chemical_formula_structural     '(N H4)2 H P O4'
_chemical_formula_sum            'H9 N2 O4 P'
_chemical_formula_weight         132.06
_chemical_name_common            'diammonium hydrogen phosphate'
_chemical_name_systematic
;
diammonium hydrogen phosphate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.795(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.2868(3)
_cell_length_b                   15.3466(4)
_cell_length_c                   6.41894(19)
_cell_measurement_reflns_used    11185
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      37.5527
_cell_measurement_theta_min      2.6507
_cell_volume                     1111.74(5)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       '\w oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22537
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0508P)^2^+1.9491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                4400
_reflns_number_total             5384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2137.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225444