<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylethylenediammonium Dihydrogendiphosphate Dihydrate
Gharbi, A.; Charfi, M.; Jouini, A.; Acta Crystallographica Section C 52 (1996) 2246–2248; doi:10.1107/S0108270196003356

data_2005347
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylethylenediammonium
 Dihydrogendiphosphate Dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2246
_journal_page_last               2248
_journal_paper_doi               10.1107/S0108270196003356
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C6 H18 N2 2+, H2 P2 O7 2-, 2H2 O1'
_chemical_formula_moiety         '[(C H3)2 NH(C H2)2 NH(C H3)2] H2 P2 O7.2H2 O'
_chemical_formula_structural     '[(C H3)2 NH(C H2)2 NH(C H3)2] H2 P2 O7.2H2 O'
_chemical_formula_sum            'C6 H24 N2 O9 P2'
_chemical_formula_weight         330.21
_chemical_name_systematic
;
N,N,N',N'-Tetramethylethylenediammonium Dihydrogendiphosphate Dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                69.03(1)
_cell_angle_beta                 68.57(2)
_cell_angle_gamma                77.71(1)
_cell_formula_units_Z            2
_cell_length_a                   8.407(2)
_cell_length_b                   9.181(2)
_cell_length_c                   10.950(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     731.3(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0069
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2794
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.85
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      1.42
_exptl_crystal_density_method    picnometry
_exptl_crystal_description       transparent
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.255
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_obs          0.0277
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0433P)^2^ + 0.3225P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0786
_refine_ls_wR_factor_obs         0.0754
_reflns_number_observed          2324
_reflns_number_total             2600
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            du1151.cif
_cod_data_source_block           tmedaddp
_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 
;
_cod_database_code               2005347