Benzene-1,2-diaminium bis(hydrogen phosphonate)
Zahid, Md.; Akilan, R.; Ganesh, T.; Kumar, R. Mohan; Chakkaravarthi, G.; IUCrData 1 (2016) x161591–; doi:10.1107/S2414314616015911

data_1544291
_publ_section_title
;
 Benzene-1,2-diaminium bis(hydrogen phosphonate)
;
_journal_coeditor_code           VM4016
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161591
_journal_paper_doi               10.1107/S2414314616015911
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C6 H10 N2 2+, 2H2 P O3 -'
_chemical_formula_moiety         'C6 H10 N2 2+, 2(H2 O3 P -)'
_chemical_formula_sum            'C6 H14 N2 O6 P2'
_chemical_formula_weight         272.13
_chemical_name_common
;
Benzene-1,2-diaminium phosphite
;
_chemical_name_systematic
;
Benzene-1,2-diaminium bis(hydrogen phosphonate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 117.5860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6564(6)
_cell_length_b                   12.3755(4)
_cell_length_c                   7.7281(3)
_cell_measurement_reflns_used    4562
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      2.9
_cell_volume                     1157.61(8)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.007
_diffrn_reflns_theta_min         2.354
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.279
_refine_ls_extinction_coef       0.0168(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0546P)^2^+0.3312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                1822
_reflns_number_total             2065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4016sup1.cif
_cod_data_source_block           I
_cod_database_code               1544291
_cod_database_fobs_code          1544291
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              4922
_shelx_res_checksum              55950