Orthophénylènediammonium Bis(dihydrogénophosphate)
Soumhi, E. H.; Jouini, T.; Acta Crystallographica Section C 51 (1995) 1883–1885; doi:10.1107/S0108270195004173

data_2003886
_publ_contact_author
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   Prof. Tahar Jouini
  D\'epartement de Chimie
 Facult\'e des Sciences
 1060 Campus Universitaire
 Tunis, Tunisie.
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_publ_section_title
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 Orthoph\'enyl\`enediammonium Bis(dihydrog\'enophosphate)
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1883
_journal_page_last               1885
_journal_paper_doi               10.1107/S0108270195004173
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synth\`ese
_chemical_formula_moiety         'C6 H10 N2 2+, 2H2 P O4 1-'
_chemical_formula_structural     (1-2,NH~3~C~6~H~4~NH~3~).2H~2~PO~4~
_chemical_formula_sum            'C6 H14 N2 O8 P2'
_chemical_formula_weight         304.13
_chemical_name_systematic
;
 Orthoph\'enyl\`enediammonium Bis(dihydrog\'enophosphate)
;
_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                66.884(4)
_cell_angle_beta                 73.282(5)
_cell_angle_gamma                73.301(6)
_cell_formula_units_Z            2
_cell_length_a                   6.7156(5)
_cell_length_b                   9.8164(7)
_cell_length_c                   10.0980(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     574.76(7)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'MOLEN (Enraf-Nonius)'
_computing_molecular_graphics    'ORTEP (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       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     .71069
_diffrn_reflns_av_R_equivalents  .0076
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -07
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -010
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2133
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        1.57
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .417
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisme
_exptl_crystal_F_000             316
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .442
_refine_diff_density_min         -0.277
_refine_ls_extinction_coef       .038(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_obs          .0304
_refine_ls_shift/esd_max         -0.055
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0361P)^2^+0.5395P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0815
_refine_ls_wR_factor_obs         .0793
_reflns_number_observed          1817
_reflns_number_total             2007
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1120.cif
_cod_data_source_block           hass5
_cod_depositor_comments
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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:

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~^2^)+(0.0361P)^2^+0.5395P] where P =
(F~o~^2^+2F~c~^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^(F~o~^2^)+(0.0361P)^2^+0.5395P] where P =
(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003886