<i>N</i>-(2,4-Dimethoxybenzylideneamino)guanidinium dihydrogenphosphate
Dinçer, Muharrem; Özdemir, Namık; Sarıpınar, Emin; Kulak, Lalehan; Büyükgüngör, Orhan; Acta Crystallographica Section C 61 (2005) o722–o724; doi:10.1107/S0108270105037522

data_2015168
_publ_section_title
;
 <i>N</i>-(2,4-Dimethoxybenzylideneamino)guanidinium
 dihydrogenphosphate
;
_journal_coeditor_code           HJ1076
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o722
_journal_page_last               o724
_journal_paper_doi               10.1107/S0108270105037522
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H15 N4 O2 + , H2 P O4 -'
_chemical_formula_moiety         'C10 H15 N4 O2 + , H2 O4 P -'
_chemical_formula_sum            'C10 H17 N4 O6 P'
_chemical_formula_weight         320.25
_chemical_name_systematic
;
N-(2,4-Dimethoxybenzylideneamino)guanidinium dihydrogenphosphate
;
_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           SHELXL97
_cell_angle_alpha                63.081(5)
_cell_angle_beta                 81.702(5)
_cell_angle_gamma                85.936(5)
_cell_formula_units_Z            4
_cell_length_a                   8.4822(5)
_cell_length_b                   13.6287(9)
_cell_length_c                   14.3131(9)
_cell_measurement_reflns_used    17194
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.43
_cell_volume                     1459.86(17)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18714
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0663P)^2^+0.6872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                4086
_reflns_number_total             5746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1076.cif
_cod_data_source_block           I
_cod_original_cell_volume        1459.86(16)
_cod_database_code               2015168
_cod_database_fobs_code          2015168