<i>o</i>-Phénylènediammonium Dihydrogénodiphosphate
Soumhi, E. H.; Jouini, T.; Acta Crystallographica Section C 51 (1995) 1457–1459; doi:10.1107/S0108270195000230

data_2003653
_publ_contact_author
;
 Professor Tahar Jouini
 D\'epartement de Chimie
 Facult\'e des Sciences
 1060 Campus Universitaire
 Tunis
 Tunisia
;
_publ_section_title
;
 <i>o</i>-Ph\'enyl\`enediammonium Dihydrog\'enodiphosphate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1457
_journal_page_last               1459
_journal_paper_doi               10.1107/S0108270195000230
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synth\`ese
_chemical_formula_moiety         'C6 H10 N2, H2 P2 O7'
_chemical_formula_structural     (1-2,NH~3~C~6~H~4~NH~3~)H~2~P~2~O~7~
_chemical_formula_sum            'C6 H12 N2 O7 P2'
_chemical_formula_weight         286.12
_chemical_name_systematic
;
 Ortho-ph\'enyl\`enediammonium Dihydrog\'enodiphosphate
;
_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                82.154(10)
_cell_angle_beta                 87.096(10)
_cell_angle_gamma                64.494(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2169(5)
_cell_length_b                   7.2821(6)
_cell_length_c                   11.5524(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     542.80(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MOLEN (Fair, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       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  0.0094
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2019
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0.93
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       prisme
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.481
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.817
_refine_ls_goodness_of_fit_obs   2.925
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.817
_refine_ls_restrained_S_obs      2.925
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_obs          0.0280
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0165P)^2^ + 0.0000P]
where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0808
_refine_ls_wR_factor_obs         0.0801
_reflns_number_observed          1767
_reflns_number_total             1920
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1108.cif
_cod_data_source_block           hass3
_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 
;
_cod_original_cell_volume        542.80(6)
_cod_database_code               2003653