Disorder in Tris(2-methyl-1,2-propanediammonium) <i>cyclo</i>-Hexaphosphate Trihydrate
Charfi, Miriem; Jouini, Amor; Pierrot, Marcel; Acta Crystallographica Section C 54 (1998) IUC9800041–; doi:10.1107/S0108270198099417

data_2007560
_publ_contact_author
;     Amor Jouini
      Laboratoire de Chimie du Solide
      D\'epartement de Chimie
      Facult\'e des Sciences de Monastir
      Universit\'e du centre
      5000 Monastir, Tunisia.
;
_publ_section_title
;
 Disorder in Tris(2-methyl-1,2-propanediammonium)
 <i>cyclo</i>-Hexaphosphate Trihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800041
_journal_paper_doi               10.1107/S0108270198099417
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '3C4 H14 N2 2+, P6 O18 6-, 3H2 O'
_chemical_formula_moiety         '[NH3-CH2-(C2H6N)-CH3]3P6O18,3H2O'
_chemical_formula_structural     '[NH3-CH2-(C2H6N)-CH3]3P6O18,3H2O'
_chemical_formula_sum            'C12 H48 N6 O21 P6'
_chemical_formula_weight         798.38
_chemical_name_systematic
;
 Tris(1,2-diammonium,2-methylpropan) cyclohexaphosphate trihydrate
;
_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                89.28(4)
_cell_angle_beta                 74.76(2)
_cell_angle_gamma                63.80(4)
_cell_formula_units_Z            2
_cell_length_a                   11.761(3)
_cell_length_b                   12.102(4)
_cell_length_c                   13.371(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1635.7(10)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'Molen (Fair, 1990)'
_computing_publication_material  'SHELX93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5987
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        4.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      1.595
_exptl_crystal_density_method    'pycnometry (toluene as pycnometric liquid)'
_exptl_crystal_description       'regular prism'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.362
_refine_ls_extinction_coef       0.0040(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5728
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_obs          .0460
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+2.9237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1363
_refine_ls_wR_factor_obs         .1322
_reflns_number_observed          5021
_reflns_number_total             5728
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qb0051.cif
_cod_data_source_block           DAMP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+2.9237P] 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^)+(0.0688P)^2^+2.9237P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1635.7(8)
_cod_database_code               2007560