Monoprotonated <i>o</i>-Phenylenediamine Dihydrogenphosphate
Trojette, Basma; Hajem, Amen Allah; Driss, Ahmed; Jouini, Tahar; Acta Crystallographica Section C 54 (1998) 1867–1869; doi:10.1107/S0108270198009147

data_2007900
_publ_section_title
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 Monoprotonated <i>o</i>-Phenylenediamine Dihydrogenphosphate
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1867
_journal_page_last               1869
_journal_paper_doi               10.1107/S0108270198009147
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C6 H9 N2 1+ , H2 P O4 1-'
_chemical_formula_structural     '(1,2 NH3C6H4NH2)H2PO4'
_chemical_formula_sum            'C6 H11 N2 O4 P'
_chemical_formula_weight         206.14
_chemical_name_systematic
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Monoprotonated-Orthophenylenediamine Dihydrogenphosphate
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_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                91.30(2)
_cell_angle_beta                 95.16(2)
_cell_angle_gamma                100.71(2)
_cell_formula_units_Z            2
_cell_length_a                   4.556(2)
_cell_length_b                   9.689(2)
_cell_length_c                   10.752(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     464.1(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macicek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1865
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9352
_exptl_absorpt_correction_type   'empirical psi-scan (North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.289
_refine_ls_extinction_coef       0.019(6)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.1667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0910
_refine_ls_wR_factor_obs         0.0831
_reflns_number_observed          1366
_reflns_number_total             1639
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1225.cif
_cod_data_source_block           psi2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.1667P] 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^)+(0.0476P)^2^+0.1667P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007900