Bis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediammonium) Cyclotetraphosphate Tetrahydrate
Thabet, H.; Jouini, A.; El Hassane, S.; Acta Crystallographica Section C 53 (1997) 318–320; doi:10.1107/S0108270196012139

data_2005987
_publ_contact_author
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Prof. Amor Jouini
Laboratoire de Chimie de Solide
Departement de Chimie
Faculte des Sciences de Monastir
Universite du centre
5000 Monastir
Tunisia
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_publ_section_title
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 Bis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediammonium)
 Cyclotetraphosphate Tetrahydrate
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              318
_journal_page_last               320
_journal_paper_doi               10.1107/S0108270196012139
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(C6 H18 N2)2 , [P4 O12] , 4H2 O'
_chemical_formula_moiety         '[(CH3)2NH-(CH2)2-NH(CH3)2]2P4O12, 4H2O'
_chemical_formula_structural     '[(CH3)2NH-(CH2)2-NH(CH3)2]2P4O12, 4H2O'
_chemical_formula_sum            'C12 H44 N4 O16 P4'
_chemical_formula_weight         624.39
_chemical_name_systematic
;
 N,N,N',N'-Tetrametylethylendiammonium Cyclotetraphosphate Tetrahydrate
;
_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                66.830(10)
_cell_angle_beta                 75.36(3)
_cell_angle_gamma                62.05(2)
_cell_formula_units_Z            1
_cell_length_a                   8.557(4)
_cell_length_b                   9.064(2)
_cell_length_c                   10.961(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     688.0(4)
_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       '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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2726
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0.24
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      1.45
_exptl_crystal_density_method    'pycnometry (toluene as pycnometric liquid)'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.527
_refine_ls_extinction_coef       0.042(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.189
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_obs          0.0413
_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^(Fo^2^) + (0.0412P)^2^ + 0.7404P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1165
_refine_ls_wR_factor_obs         0.1048
_reflns_number_observed          2139
_reflns_number_total             2405
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1166.cif
_cod_data_source_block           tmeda
_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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2005987