<i>N</i>,<i>N</i>'-Dimethylpiperazinium(2+) bis[methylenehydrogendiphosphonate(1{-})]
Yuan, Zhan-Hui; Clegg, William; Acta Crystallographica Section E 61 (2005) o2635–o2637; doi:10.1107/S1600536805022737

data_2206498
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dimethylpiperazinium(2+)
 bis[methylenehydrogendiphosphonate(1{-})]
;
_journal_coeditor_code           NC6040
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2635
_journal_page_last               o2637
_journal_paper_doi               10.1107/S1600536805022737
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H16 N2 2+ , 2 C H5 O6 P2 -'
_chemical_formula_moiety         'C6 H16 N2 2+ , 2 C H5 O6 P2 -'
_chemical_formula_sum            'C8 H26 N2 O12 P4'
_chemical_formula_weight         466.19
_chemical_name_systematic
;
N,N'-Dimethylpiperazinium(2+) bis[methylenehydrogendiphosphonate(1-)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.910(5)
_cell_angle_beta                 95.882(6)
_cell_angle_gamma                112.244(6)
_cell_formula_units_Z            2
_cell_length_a                   6.9881(6)
_cell_length_b                   8.9148(6)
_cell_length_c                   16.6251(10)
_cell_measurement_reflns_used    59
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     932.24(13)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12295
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.503
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2001)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.7406P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                3592
_reflns_number_total             4037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc6040.cif
_cod_data_source_block           I
_cod_original_cell_volume        932.24(12)
_cod_database_code               2206498
_cod_database_fobs_code          2206498