Bis(propane-1,3-diammonium) Diphosphate Tetrahydrate
Charfi, M.; Jouini, A.; Acta Crystallographica Section C 53 (1997) 463–465; doi:10.1107/S0108270196012127

data_2006049
_publ_contact_author
; Amor Jouini,
Laboratoir de Chimie du Solide
D\'epartement de Chimie
Facult\'e des Sciences de Monastir
Universit\'e du Centre
5000 Monastir, Tunisie.
;
_publ_section_title
;
 Bis(propane-1,3-diammonium) Diphosphate Tetrahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              463
_journal_page_last               465
_journal_paper_doi               10.1107/S0108270196012127
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '2C3 H12 N2 2+ , P2 O7 4- , 4H2 O'
_chemical_formula_moiety         '[NH3-(CH2)3-NH3]2P2O7,4H2O'
_chemical_formula_structural     '[NH3-(CH2)3-NH3]2P2O7,4H2O'
_chemical_formula_sum            'C6 H32 N4 O11 P2'
_chemical_formula_weight         398.30
_chemical_name_systematic
;
 Bis(propan-1,3-diammonium) diphosphate tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 104.450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.610(3)
_cell_length_b                   16.010(5)
_cell_length_c                   12.878(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1719.0(9)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0066
_diffrn_reflns_av_sigmaI/netI    0.0036
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1498
_diffrn_reflns_theta_max         64.91
_diffrn_reflns_theta_min         5.53
_diffrn_standards_decay_%        0.21
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   spherical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    'pycnometry (toluene as pycnometric liquid)'
_exptl_crystal_description       'truncated prism'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.485
_refine_ls_extinction_coef       128.E2(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.189
_refine_ls_goodness_of_fit_obs   1.189
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_restrained_S_obs      1.189
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.7356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1113
_refine_ls_wR_factor_obs         0.1113
_reflns_number_observed          1459
_reflns_number_total             1459
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1165.cif
_cod_data_source_block           dap
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.7356P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.7356P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006049