Bis(benzylammonium) dihydrogen diphosphate
Saad, Ahlem Ben; Elboulali, Adel; Ratel-Ramond, Nicolas; Mohamed, Rzaigui; Toumi, Samah Akriche; Acta Crystallographica Section E 70 (2014) o3–; doi:10.1107/S1600536813032455

data_2239102
_publ_section_title
;
 Bis(benzylammonium) dihydrogen diphosphate
;
_journal_coeditor_code           LH5670
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3
_journal_paper_doi               10.1107/S1600536813032455
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C7 H10 N +, H2 P2 O7 2-'
_chemical_formula_moiety         '2(C7 H10 N +), H2 O7 P2 2-'
_chemical_formula_sum            'C14 H22 N2 O7 P2'
_chemical_formula_weight         392.27
_chemical_name_systematic
;
Bis(benzylammonium) dihydrogen diphosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.4490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1337(2)
_cell_length_b                   28.9015(9)
_cell_length_c                   8.4727(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1827.24(9)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Putz,
2005)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.272
_diffrn_reflns_theta_min         2.714
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         7410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.3854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                5946
_reflns_number_total             7410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5670sup1.cif
_cod_data_source_block           I
_cod_database_code               2239102
_cod_database_fobs_code          2239102
_shelx_hkl_checksum              16310
_shelx_res_checksum              46207
_shelxl_version_number           2.013