Crystal structure of bis(2-aminoanilinium) hydrogen phosphate
Ittyachan, Reena; Ahigna, Melesuparambil Sundaram; Jagan, Rajamony; Acta Crystallographica Section E 72 (2016) 530–533; doi:10.1107/S2056989016004709

data_2241613
_publ_section_title
;
 Crystal structure of bis(2-aminoanilinium) hydrogen phosphate
;
_journal_coeditor_code           RZ5186
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              530
_journal_page_last               533
_journal_paper_doi               10.1107/S2056989016004709
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '2C6 H9 N2 +, H P O4 2-'
_chemical_formula_moiety         '2(C6 H9 N2 +), H O4 P1 2-'
_chemical_formula_sum            'C12 H19 N4 O4 P'
_chemical_formula_weight         314.28
_chemical_name_systematic
;
Bis(2-aminoanilinium) hydrogen phosphate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.263(3)
_cell_angle_beta                 94.060(3)
_cell_angle_gamma                94.549(3)
_cell_formula_units_Z            2
_cell_length_a                   4.7613(7)
_cell_length_b                   10.8925(17)
_cell_length_c                   15.054(2)
_cell_measurement_reflns_used    7191
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.75
_cell_volume                     739.56(19)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         1.969
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_correction_T_min  0.8651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.8089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2271
_reflns_number_total             2841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5186sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        739.6(2)
_cod_database_code               2241613
_cod_database_fobs_code          2241613
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              4741
_shelx_res_checksum              84699