<i>N</i>,<i>N</i>'-Dimethylpiperazinium(2+) phosphonoacetate: hydrogen-bonded anion sheets containing cation-templated <i>R</i>~6~^6^(28) rings
Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher; Acta Crystallographica Section C 57 (2001) 952–954; doi:10.1107/S0108270101008022

data_2012162
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dimethylpiperazinium(2+) phosphonoacetate:
 hydrogen-bonded anion sheets containing cation-templated
 <i>R</i>~6~^6^(28) rings
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              952
_journal_page_last               954
_journal_paper_doi               10.1107/S0108270101008022
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H16 N2 2+ , 2C2 H4 O5 P - '
_chemical_formula_sum            'C10 H24 N2 O10 P2'
_chemical_formula_weight         394.25
_chemical_name_systematic
;
N,N'-Dimethylpiperazinium (2+) phosphonoacetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.730(3)
_cell_angle_beta                 81.885(3)
_cell_angle_gamma                81.448(4)
_cell_formula_units_Z            1
_cell_length_a                   5.9217(4)
_cell_length_b                   8.9858(5)
_cell_length_c                   8.9987(6)
_cell_measurement_reflns_used    1719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.68
_cell_volume                     415.65(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1997-2000)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'SHELXL97  and  PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .984
_diffrn_measured_fraction_theta_max .984
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .045
_diffrn_reflns_av_sigmaI/netI    .0699
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5103
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .316
_exptl_absorpt_correction_T_max  .981
_exptl_absorpt_correction_T_min  .900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             208
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .06
_refine_diff_density_max         .264
_refine_diff_density_min         -.390
_refine_ls_extinction_coef       .021(7)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0777
_refine_ls_R_factor_gt           .0453
_refine_ls_shift/su_max          .034
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1245
_reflns_number_gt                1320
_reflns_number_total             1900
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1482.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012162
_cod_database_fobs_code          2012162