Phosphoric acid imidazolium dihydrogenphosphate
Chen, Chen; Zavalij, Peter Y.; Whittingham, M. Stanley; Acta Crystallographica Section E 62 (2006) o258–o260; doi:10.1107/S1600536805041103

data_2207774
_publ_section_title
;
 Phosphoric acid imidazolium dihydrogenphosphate
;
_journal_coeditor_code           FL6198
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o258
_journal_page_last               o260
_journal_paper_doi               10.1107/S1600536805041103
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'H3 P O4 , C3 H5 N2 + , H2 P O4 -'
_chemical_formula_moiety         'H3 P O4 , C3 H5 N2 + , H2 P O4 -'
_chemical_formula_sum            'C3 H10 N2 O8 P2'
_chemical_formula_weight         264.07
_chemical_name_common            'imidazolium pentahydrogen diphosphate'
_chemical_name_systematic
'Phosphoric acid imidazolium dihydrogenphosphate'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 and ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.447(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.138(4)
_cell_length_b                   14.605(6)
_cell_length_c                   7.516(3)
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      2.6
_cell_volume                     1002.8(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6101
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.359
_refine_ls_extinction_coef       0.0192(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0465
_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
'w = 1/[\s^2^(Fo^2^)+(0.003P)^2^+1.182P] where P=[-max(Fo^2^,0)+2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                1895
_reflns_number_total             2291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6198.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207774
_cod_database_fobs_code          2207774