Bis(4-methoxybenzylammonium) dihydrogen diphosphate
Elboulali, Adel; Akriche, Samah; Al-Deyab, Salem S.; Rzaigui, Mohamed; Acta Crystallographica Section E 69 (2013) o213–o214; doi:10.1107/S1600536812051616

data_2237319
_publ_section_title
;
 Bis(4-methoxybenzylammonium) dihydrogen diphosphate
;
_journal_coeditor_code           HB7003
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o213
_journal_page_last               o214
_journal_paper_doi               10.1107/S1600536812051616
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C8 H12 N O + , H2 O7 P2 2-'
_chemical_formula_moiety         '2(C8 H12 N O +), H2 O7 P2 2-'
_chemical_formula_sum            'C16 H26 N2 O9 P2'
_chemical_formula_weight         452.33
_chemical_name_systematic
;
Bis(4-methoxybenzylammonium) dihydrogen diphosphate
;
_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                97.61(2)
_cell_angle_beta                 91.39(4)
_cell_angle_gamma                85.72(3)
_cell_formula_units_Z            2
_cell_length_a                   9.184(3)
_cell_length_b                   6.737(4)
_cell_length_c                   17.066(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1043.6(7)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            12631
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         10225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                5553
_reflns_number_total             10225
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7003.cif
_cod_data_source_block           I
_cod_database_code               2237319
_cod_database_fobs_code          2237319