Bis(<i>o</i>-phénylènediammonium) <i>cyclo</i>-Tétraphosphate Dihydrate
Soumhi, E. H.; Jouini, T.; Acta Crystallographica Section C 52 (1996) 432–433; doi:10.1107/S010827019500309X

data_2004490
_publ_contact_author
;
 Prof. Tahar Jouini
 D\'epartement de Chimie
 Facult\'e des Sciences
 1060 Campus Universitaire
 Tunis, Tunisie.
;
_publ_section_title
;
 Bis(<i>o</i>-ph\'enyl\`enediammonium) <i>cyclo</i>-T\'etraphosphate
 Dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              432
_journal_page_last               433
_journal_paper_doi               10.1107/S010827019500309X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '2C6 H10 N2 , O12 P4, 2H2O'
_chemical_formula_structural     (1-2,NH~3~C~6~H~4~NH~3~)~2~P~4~O~12~.2H~2~O
_chemical_formula_sum            'C12 H24 N4 O14 P4'
_chemical_formula_weight         572.23
_chemical_name_systematic
;
 Bis(o-ph\'enyl\`enediammonium) cyclo-T\'etraphosphate Dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.422(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.593(1)
_cell_length_b                   7.0418(4)
_cell_length_c                   14.8968(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     2196.8(2)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software'
_computing_data_reduction        'MOLEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1990)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Diffractom\`etre CAD4'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3867
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brun
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisme
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.134
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.171
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0582P)^2^+3.2534P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1072
_refine_ls_wR_factor_obs         0.1027
_reflns_number_observed          1694
_reflns_number_total             1939
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1114.cif
_cod_data_source_block           hass4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004490
_cod_database_fobs_code          2004490