Piperazine-1,4-diium Dihydrogendiphosphate
Charfi, Miriem; Jouini, Amor; Pierrot, Marcel; Acta Crystallographica Section C 54 (1998) IUC9800042–; doi:10.1107/S0108270198099405

data_2007561
_publ_contact_author
;     Amor Jouini
      Laboratoire de Chimie du Solide
      D\'epartement de Chimie
      Facult\'e des Sciences de Monastir
      Universit\'e du centre
      5000 Monastir, Tunisia.
      e-mail: Amor.Jouini@fsm.rnu.tn
;
_publ_section_title
;
 Piperazine-1,4-diium Dihydrogendiphosphate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800042
_journal_paper_doi               10.1107/S0108270198099405
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C4 H12 N2 2+, H2 P2 O7 2-'
_chemical_formula_moiety         (C4H12N2)H2P2O7
_chemical_formula_structural     (C4H12N2)H2P2O7
_chemical_formula_sum            'C4 H14 N2 O7 P2'
_chemical_formula_weight         264.11
_chemical_name_systematic
;
Piperazinium dihydrogendiphosphate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.749(2)
_cell_length_b                   6.849(2)
_cell_length_c                   12.592(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1012.8(4)
_computing_cell_refinement       'Kappa CCD Nonius'
_computing_data_collection       'Kappa CCD Nonius'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    MolView
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kappa CCD Nonius'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2005
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        None
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      1.71
_exptl_crystal_density_method    'pycnometry (toluene as pycnometric liquid)'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.313
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_obs          .0323
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.6486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0896
_refine_ls_wR_factor_obs         .0867
_reflns_number_observed          1765
_reflns_number_total             2005
_reflns_observed_criterion       ' >2sigma(I)'
_cod_data_source_file            qb0052.cif
_cod_data_source_block           pip2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.6486P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.6486P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1012.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007561
_cod_database_fobs_code          2007561