Sodium 1,6-Hexanediammonium Cyclotriphosphate Dihydrate
Thabet, Hédi; Jouini, Amor; Acta Crystallographica Section C 53 (1997) 1182–1184; doi:10.1107/S0108270197005623

data_2006469
_publ_section_title
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 Sodium 1,6-Hexanediammonium Cyclotriphosphate Dihydrate
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1182
_journal_page_last               1184
_journal_paper_doi               10.1107/S0108270197005623
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Na + , C6 H18 N2 2+ , P3 O9 3- , 2H2 O'
_chemical_formula_moiety         'C6 H22 N2 Na O11 P3'
_chemical_formula_structural     'Na NH3(CH2)6NH3 P3 O9,2H2O'
_chemical_formula_sum            'C6 H22 N2 Na O11 P3'
_chemical_formula_weight         414.16
_chemical_name_systematic
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Sodium 1,6-diammoniumhexane cyclotriphosphate 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                94.170(10)
_cell_angle_beta                 68.690(10)
_cell_angle_gamma                102.140(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6190(10)
_cell_length_b                   13.9830(10)
_cell_length_c                   7.3440(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     806.13(17)
_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 diffractometer'
_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  0.0097
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3076
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0.78%
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      1.697
_exptl_crystal_density_method    'pycnometry (toluene as pycnometric liquid)'
_exptl_crystal_description       transparent
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       0.0169(19)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_obs          .0259
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.3320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0754
_refine_ls_wR_factor_obs         .0696
_reflns_number_observed          2396
_reflns_number_total             2832
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1172.cif
_cod_data_source_block           CYCLOTRI
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.3320P] 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^)+(0.0431P)^2^+0.3320P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        806.19(13)
_cod_database_code               2006469