A dihydrogen phosphate anionic network as a host lattice for cations in 1-methylpiperazine-1,4-diium bis(dihydrogen phosphate) and 2-(pyridin-2-yl)pyridinium dihydrogen phosphate–orthophosphoric acid (1/1)
Jagan, R.; Sathya, D.; Sivakumar, K.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615006518

data_2019926
_publ_section_title
;
 A dihydrogen phosphate anionic network as a host lattice for cations in
 1-methylpiperazine-1,4-diium bis(dihydrogen phosphate) and
 2-(pyridin-2-yl)pyridinium dihydrogen phosphate--orthophosphoric acid
 (1/1)
;
_journal_coeditor_code           UK3112
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615006518
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C5 H14 N2 2+ , 2H2 P O4 -'
_chemical_formula_moiety         'C5 H14 N2 2+, 2(H2 O4 P -)'
_chemical_formula_sum            'C5 H18 N2 O8 P2'
_chemical_formula_weight         296.15
_chemical_name_systematic
;
1-Methylpiperazine-1,4-diium bis(dihydrogen phosphate)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1305(5)
_cell_length_b                   12.5719(10)
_cell_length_c                   27.745(2)
_cell_measurement_reflns_used    4348
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.147
_cell_measurement_theta_min      2.935
_cell_volume                     2487.2(3)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_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
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11897
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_correction_T_min  0.8840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0488P)^2^+1.3101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                1903
_reflns_number_total             2703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            uk3112sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2487.1(3)
_cod_database_code               2019926
_cod_database_fobs_code          2019926