1,6-Hexanediammonium <i>cyclo</i>-Hexaphosphate Hexahydrate
Charfi, M.; Jouini, A.; Acta Crystallographica Section C 52 (1996) 2250–2253; doi:10.1107/S0108270196003344

data_2005349
_publ_section_title
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 1,6-Hexanediammonium <i>cyclo</i>-Hexaphosphate Hexahydrate
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2250
_journal_page_last               2253
_journal_paper_doi               10.1107/S0108270196003344
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '3C6 H18 N2 2+, P6 O18 6-, 6H2 O1'
_chemical_formula_moiety         '[N H3 (C H2)6 N H3]3 P6 O18, 6H2 O'
_chemical_formula_structural     '[N H3 (C H2)6 N H3]3 P6 O18, 6H2 O'
_chemical_formula_sum            'C18 H66 N6 O24 P6'
_chemical_formula_weight         936.59
_chemical_name_systematic
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1,6-Diammoniumhexane cyclohexaphosphate hexahydrate
;
_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                112.98(3)
_cell_angle_beta                 87.85(3)
_cell_angle_gamma                104.90(2)
_cell_formula_units_Z            1
_cell_length_a                   11.085(3)
_cell_length_b                   11.678(4)
_cell_length_c                   8.995(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1033.4(7)
_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  0.0066
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3885
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0.64
_diffrn_standards_interval_time  120
_diffrn_standards_number         '1 (031)'
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method    'pycnometry (toluene as pycnometric liquid)'
_exptl_crystal_description       'transparent ?'
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.351
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   0.778
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_restrained_S_obs      0.778
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_obs          0.0282
_refine_ls_shift/esd_max         0.000
_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^) + (0.0317P)^2^ + 1.2088P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0954
_refine_ls_wR_factor_obs         0.0709
_reflns_number_observed          3088
_reflns_number_total             3633
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1153.cif
_cod_data_source_block           dahp
_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_original_cell_volume        1033.4(6)
_cod_database_code               2005349