Ab initio structure determination of 3,4-diaminopyridin-1-ium dihydrogen phosphate
Armel Le Bail; Lubomir Smrcok; Powder Diffraction 26 (2011) 321–; doi:10.1154/1.3660160

data_3000009
_publ_section_title
;
 Ab initio structure determination of 3,4-diaminopyridin-1-ium dihydrogen
 phosphate
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              321
_journal_paper_doi               10.1154/1.3660160
_journal_volume                  26
_journal_year                    2011
_chemical_formula_moiety         'C5 H8 N3, H2 O4 P'
_chemical_formula_sum            'C5 H10 N3 O4 P'
_chemical_formula_weight         207.13
_chemical_melting_point          503
_chemical_name_common            '3,4-diaminopyridin-1-ium dihydrogen phosphate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.8695(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   16.0725(9)
_cell_length_b                   7.7301(3)
_cell_length_c                   14.6189(9)
_cell_measurement_temperature    293
_cell_volume                     1803.24(17)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    'McMaille, ESPOIR, SHELX'
_diffrn_ambient_temperature      293
_diffrn_detector_type            X'celerator
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    2.693
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864.0
_pd_char_colour                  white
_pd_instr_location
; 
Laboratoire des Oxydes et Fluorures, Le Mans, France
;
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        69.97400
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        3823
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        69.8992
_pd_proc_2theta_range_min        4.9252
_pd_proc_ls_background_function  interpolated
_pd_proc_ls_profile_function     pseudoVoigt
_pd_proc_ls_prof_R_factor        1.9966
_pd_proc_ls_prof_wR_expected     1.8752
_pd_proc_ls_prof_wR_factor       2.7582
_pd_proc_wavelength              1.540560
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     83
_refine_ls_number_reflns         380
_refine_ls_number_restraints     11
_refine_ls_R_I_factor            2.6801
_journal_article_reference       'DOI: 10.1154/1.3660160'
_cod_data_source_file            DAPP.cif
_cod_data_source_block           DAPP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '503K' was changed to '503' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Releasing structure 3000009 into public domain as published material.
;
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               3000009