Bis(homopiperazine-1,4-diium) cyclotetraphosphate–telluric acid (1/2)
Hemissi, Hanène; Rzaigui, Mohammed; Al-Deyab, Salem S.; Acta Crystallographica Section E 66 (2010) o2712–; doi:10.1107/S1600536810038225

data_2227285
_publ_section_title
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 Bis(homopiperazine-1,4-diium) cyclotetraphosphate--telluric acid (1/2)
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_journal_coeditor_code           BV2159
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2712
_journal_paper_doi               10.1107/S1600536810038225
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C5 H14 N2 2+, P4 O12 4-, 2Te (O H)6'
_chemical_formula_moiety         '2(C5 H14 N2 2+), O12 P4 4-, 2(H6 O6 Te)'
_chemical_formula_sum            'C10 H40 N4 O24 P4 Te2'
_chemical_formula_weight         979.54
_chemical_name_systematic
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Bis(piperazine-1,4-diium) cyclotetraphosphate--telluric acid (1/2)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.826(3)
_cell_length_b                   8.3600(13)
_cell_length_c                   17.030(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.86
_cell_measurement_theta_min      9.01
_cell_volume                     2903.9(15)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8219
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0482P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                4847
_reflns_number_total             6346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2159.cif
_cod_data_source_block           I
_cod_depositor_comments
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2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_cell_volume        2903.9(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_moiety     'C5 H14 N2 2+, 0.5(O12 P4 4-), H6 O6 Te'
_cod_original_formula_iupac      'C5 H14 N2 2+, 0.5P4 O12 4-, Te (O H)6'
_cod_original_formula_sum        'C5 H20 N2 O12 P2 Te '
_cod_original_formula_units_Z    8
_cod_original_formula_weight     489.77
_cod_database_code               2227285
_cod_database_fobs_code          2227285