Bis(<i>para</i>-phénolammonium) Diphosphate Monohydrate
Soumhi, E. H.; Jouini, T.; Acta Crystallographica Section C 51 (1995) 1213–1215; doi:10.1107/S0108270194011546

data_2003538
_publ_contact_author
;
 'Pr. T. Jouini'
 D\'epartement de Chimie
 Facult\'e des Sciences
 1060 Campus Universitaire
 Tunis, Tunisie.
;
_publ_section_title
;
 Bis(<i>para</i>-ph\'enolammonium) Diphosphate Monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1213
_journal_page_last               1215
_journal_paper_doi               10.1107/S0108270194011546
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synth\`ese
_chemical_formula_moiety         'C12 H18 N2 O9 P2, H2O'
_chemical_formula_structural     (1-4,HO-C~6~H~4~-NH~3~)~2~H~2~P~2~O~7~.H~2~O
_chemical_formula_sum            'C12 H20 N2 O10 P2'
_chemical_formula_weight         414.24
_chemical_name_systematic
;
 Bis(paraph\'enolammonium) Diphosphate Monohydrate
;
_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                 106.816(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9337(5)
_cell_length_b                   5.8035(6)
_cell_length_c                   13.7842(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     1756.2(2)
_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, 1995)'
_computing_structure_solution    SHELXS-86
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1613
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   aucune
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       prisme
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.274
_refine_ls_extinction_coef       0.0006(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1995)'
_refine_ls_goodness_of_fit_all   1.219
_refine_ls_goodness_of_fit_obs   1.290
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_restrained_S_obs      1.290
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_obs          0.0379
_refine_ls_shift/esd_max         0.003
_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^) + (0.0366P)^2^ + 2.4224P] where P =
(F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0984
_refine_ls_wR_factor_obs         0.0926
_reflns_number_observed          1250
_reflns_number_total             1538
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1100.cif
_cod_data_source_block           hass2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003538