Tris(1,4-butanediyldiammonium) Bis(cyclotriphosphate) Tetrahydrate
Thabet, H.; Jouini, A.; Acta Crystallographica Section C 52 (1996) 2248–2250; doi:10.1107/S0108270196002922

data_2005348
_publ_section_title
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 Tris(1,4-butanediyldiammonium) Bis(cyclotriphosphate) Tetrahydrate
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2248
_journal_page_last               2250
_journal_paper_doi               10.1107/S0108270196002922
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '3C4 H14 N2 2+, 2P3 O9 3-, 4H2 O1'
_chemical_formula_moiety         '[N H3 (C H2)4 N H3]3 [P3 O9]2, 4H2 O'
_chemical_formula_structural     '[N H3 (C H2)4 N H3]3 [P3 O9]2, 4H2 O'
_chemical_formula_sum            'C12 H50 N6 O22 P6'
_chemical_formula_weight         816.40
_chemical_name_systematic
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Tris(1,4-butanediyldiammonium) bis(cyclotriphosphate) tetrahydrate ?
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_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                92.930(10)
_cell_angle_beta                 93.310(10)
_cell_angle_gamma                104.466(8)
_cell_formula_units_Z            1
_cell_length_a                   8.243(2)
_cell_length_b                   9.0790(10)
_cell_length_c                   12.0390(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     869.0(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3230
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0.89
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      1.52
_exptl_crystal_density_method    'pycnometric (toluene as pycnometric liquid)'
_exptl_crystal_description       'truncated prism'
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.280
_refine_ls_extinction_coef       0.044(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_obs          0.0263
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
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calc w = 1/[\s^2^(F~o~^2^) + (0.0403P)^2^ + 0.4746P]
where P = (F~o~^2^ + 2F~c~^2^)/3
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_refine_ls_wR_factor_all         0.0766
_refine_ls_wR_factor_obs         0.0745
_reflns_number_observed          2808
_reflns_number_total             3072
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1152.cif
_cod_data_source_block           dabtp
_cod_depositor_comments
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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_database_code               2005348