Poly[bis(piperazine-1,4-diium) [(μ~4~-<i>cyclo</i>-hexaphosphato)dilithium] tetrahydrate]
Ameur, Iness; Abid, Sonia; Al-Deyab, Salem S.; Rzaigui, Mohamed; Acta Crystallographica Section E 69 (2013) m305–m306; doi:10.1107/S1600536813011756

data_2237978
_publ_section_title
;
 Poly[bis(piperazine-1,4-diium)
 [(\m~4~-<i>cyclo</i>-hexaphosphato)dilithium] tetrahydrate]
;
_journal_coeditor_code           PK2476
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m305
_journal_page_last               m306
_journal_paper_doi               10.1107/S1600536813011756
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C4 H12 N2)2 [Li2 (P6 O18)], 4H2 O'
_chemical_formula_moiety         '2 (C4 H12 N2 2+), Li2 O18 P6 4-, 4H2 O'
_chemical_formula_sum            'C8 H32 Li2 N4 O22 P6'
_chemical_formula_weight         736.08
_chemical_name_systematic
;
Poly[bis(piperazine-1,4-diium) [(\m~4~-<i>cyclo</i>-hexaphosphato)dilithium]
tetrahydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.245(3)
_cell_length_b                   12.966(4)
_cell_length_c                   10.910(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.85
_cell_measurement_theta_min      9.13
_cell_volume                     1353.0(8)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7884
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                3904
_reflns_number_total             6469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2476.cif
_cod_data_source_block           I
_cod_original_cell_volume        1352.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237978
_cod_database_fobs_code          2237978