Hexa(<i>para</i>-phénolammonium) <i>cyclo</i>-Hexaphosphate Octahydrate
Soumhi, E. H.; Jouini, T.; Acta Crystallographica Section C 52 (1996) 434–436; doi:10.1107/S0108270195011528

data_2004494
_publ_contact_author
;
 Professor Tahar Jouini
 Departement de Chimie
 Faculte des Sciences
 Campus Universitaire
 1060 Tunis
 Tunisie
;
_publ_section_title
;
 Hexa(<i>para</i>-ph\'enolammonium) <i>cyclo</i>-Hexaphosphate
 Octahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              434
_journal_page_last               436
_journal_paper_doi               10.1107/S0108270195011528
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '(C6 H8 N1 O1)6,P6 O18,8(H2 O1)'
_chemical_formula_structural     '(1,4-HOC6H4NH3)6 P6O18,8H2O'
_chemical_formula_sum            'C36 H64 N6 O32 P6'
_chemical_formula_weight         1278.75
_chemical_name_systematic
;
  Hexa(paraph\'enolammonium) cyclo-Hexaphosphate Octahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 90.33(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   14.130(3)
_cell_length_b                   13.071(6)
_cell_length_c                   14.831(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     2739.1(15)
_computing_cell_refinement       CAD4-Express
_computing_data_collection
'CAD4-Express (Duisenberg, 1992; Macicek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELX93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5010
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0.42
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       parall\'elipip\`ede
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.376
_refine_ls_extinction_coef       0.0086(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.231
_refine_ls_goodness_of_fit_obs   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_restrained_S_obs      1.006
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_obs          0.0358
_refine_ls_shift/esd_max         -0.067
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0000P)^2^ + 1.6389P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1114
_refine_ls_wR_factor_obs         0.0808
_reflns_number_observed          3899
_reflns_number_total             4809
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1139.cif
_cod_data_source_block           hass9
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0000P)^2^ + 1.6389P] 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^) + (0.0000P)^2^ +
1.6389P] 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        2739.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004494