A structural hierarchy in the hydrogen-bonded adduct <i>N</i>,<i>N</i>'-dimethylpiperazine–tartaric acid–water (1/2/2): an <i>N</i>-component <i>N</i>-dimensional structure (<i>N</i>~= 3) with substructures having <i>N</i> = 1 and 2
Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher; Acta Crystallographica Section C 58 (2002) o6–o8; doi:10.1107/S0108270101017449

data_2012458
_publ_section_title
;
 A structural hierarchy in the hydrogen-bonded adduct
 <i>N</i>,<i>N</i>'-dimethylpiperazine--tartaric acid--water (1/2/2):
 an <i>N</i>-component <i>N</i>-dimensional structure (<i>N</i>~= 3)
 with substructures having <i>N</i> = 1 and 2
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o6
_journal_page_last               o8
_journal_paper_doi               10.1107/S0108270101017449
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C6 H16 N2 2+, 2C4 H5 O6 1-, 2H2 O'
_chemical_formula_moiety         'C6 H16 N2 2+, 2C4 H5 O6 1-, 2H2 O'
_chemical_formula_sum            'C14 H30 N2 O14'
_chemical_formula_weight         450.40
_chemical_name_systematic
;
N,N'-Dimethylpiperazine--tartaric acid--water (1/2/2)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.406(2)
_cell_angle_beta                 106.359(2)
_cell_angle_gamma                90.430(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2907(3)
_cell_length_b                   8.3423(4)
_cell_length_c                   8.4324(4)
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.91
_cell_volume                     488.63(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_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      150(12)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  KappaCCD
_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  .049
_diffrn_reflns_av_sigmaI/netI    .0549
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6667
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .138
_exptl_absorpt_correction_T_max  .9796
_exptl_absorpt_correction_T_min  .9533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .15
_refine_diff_density_max         .288
_refine_diff_density_min         -.236
_refine_ls_extinction_coef       .035(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          .0611
_refine_ls_R_factor_gt           .0400
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.0973P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0974
_refine_ls_wR_factor_ref         .1087
_reflns_number_gt                1691
_reflns_number_total             2237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1517.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_database_code               2012458
_cod_database_fobs_code          2012458